From 00e0f734957351f434d491c41a15953f3d5defa5 Mon Sep 17 00:00:00 2001 From: weiyewang Date: Tue, 26 Mar 2024 22:36:39 -0700 Subject: [PATCH] Implementation of liquid/gas phase droplet ignition, single component --- CMakeLists.txt | 25 +- DropletCombustion11 | Bin 268712 -> 0 bytes DropletCombustion3 | Bin 264072 -> 0 bytes DropletCombustion4 | Bin 264456 -> 0 bytes DropletCombustion8 | Bin 268712 -> 0 bytes DropletCombustion9 | Bin 268712 -> 0 bytes DropletCombustionTest1 | Bin 268712 -> 0 bytes DropletCombustionTest3 | Bin 268760 -> 0 bytes DropletCombustionTest4 | Bin 268760 -> 0 bytes DropletCombustionTest5 | Bin 268760 -> 0 bytes DropletCombustionTest7 | Bin 273168 -> 0 bytes DropletCombustionTest7-Binary | Bin 282408 -> 0 bytes UserData.cpp | 499 ---- UserData.d | 63 - UserData.h | 221 -- UserData.o | Bin 301152 -> 0 bytes gridRoutines.cpp | 293 --- gridRoutines.d | 1 - gridRoutines.h | 89 - gridRoutines.o | Bin 14024 -> 0 bytes include/UserData.h | 42 +- include/parse.h | 101 +- include/parse.hpp | 59 +- include/residue.h | 47 +- include/timing.hpp | 1 + lagrangianCombustion2 | Bin 264040 -> 0 bytes macros.h | 80 - main.cpp | 491 ---- main.d | 77 - main.o | Bin 22072 -> 0 bytes parse.cpp | 79 - parse.d | 1 - parse.h | 36 - parse.hpp | 75 - parse.o | Bin 2512 -> 0 bytes residue.cpp | 1983 -------------- residue.d | 67 - residue.h | 116 - residue.o | Bin 253184 -> 0 bytes solution.cpp | 90 - solution.d | 5 - solution.h | 15 - solution.o | Bin 3688 -> 0 bytes src/UserData.cpp | 207 +- src/main.cpp | 147 +- src/parse.cpp | 86 +- src/residue.cpp | 4582 +++++++++++++++++++++------------ timing.h | 2 - timing.hpp | 45 - 49 files changed, 3410 insertions(+), 6215 deletions(-) delete mode 100755 DropletCombustion11 delete mode 100755 DropletCombustion3 delete mode 100755 DropletCombustion4 delete mode 100755 DropletCombustion8 delete mode 100755 DropletCombustion9 delete mode 100755 DropletCombustionTest1 delete mode 100755 DropletCombustionTest3 delete mode 100755 DropletCombustionTest4 delete mode 100755 DropletCombustionTest5 delete mode 100755 DropletCombustionTest7 delete mode 100755 DropletCombustionTest7-Binary delete mode 100644 UserData.cpp delete mode 100644 UserData.d delete mode 100644 UserData.h delete mode 100644 UserData.o delete mode 100644 gridRoutines.cpp delete mode 100644 gridRoutines.d delete mode 100644 gridRoutines.h delete mode 100644 gridRoutines.o delete mode 100755 lagrangianCombustion2 delete mode 100644 macros.h delete mode 100644 main.cpp delete mode 100644 main.d delete mode 100644 main.o delete mode 100644 parse.cpp delete mode 100644 parse.d delete mode 100644 parse.h delete mode 100644 parse.hpp delete mode 100644 parse.o delete mode 100644 residue.cpp delete mode 100644 residue.d delete mode 100644 residue.h delete mode 100644 residue.o delete mode 100644 solution.cpp delete mode 100644 solution.d delete mode 100644 solution.h delete mode 100644 solution.o delete mode 100644 timing.h delete mode 100644 timing.hpp diff --git a/CMakeLists.txt b/CMakeLists.txt index f7e49e1..49571d8 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -5,35 +5,38 @@ set(CMAKE_CXX_STANDARD 11) # Define path to header files and libraries -set(HOME /opt/scientific) -set(CANTERA_DIR ${HOME}/cantera-2.4_gnu_blas) -set(IDA_DIR ${HOME}/sundials-3.1.1_intel_mkl) -set(GSL_DIR /usr/lib) -set(COOLPROP_DIR /backup/weiye/CoolProp) -set(FMT_DIR /backup/weiye/fmt) +#set(HOME /opt/scientific) +set(CANTERA_DIR /usr/local) +set(IDA_DIR /usr/local) +set(GSL_DIR /usr/local) +set(COOLPROP_DIR /opt/CoolProp/shared_library/Linux) +set(FMT_DIR /usr/local) set(CANTERA_INCLUDES ${CANTERA_DIR}/include) set(IDA_INCLUDES ${IDA_DIR}/include) -set(GSL_INCLUDES /usr/include/gsl) +set(GSL_INCLUDES ${GSL_DIR}/include/gsl) set(COOLPROP_INCLUDES ${COOLPROP_DIR}/include) set(FMT_INCLUDES ${FMT_DIR}/include) -set(EIGEN_INCLUDES /backup/weiye/eigen-3.4.0) +set(EIGEN_INCLUDES /opt/eigen-3.4.0) # Search for source files aux_source_directory(${PROJECT_SOURCE_DIR}/src SRC_LIST) add_executable(DropletCombustion ${SRC_LIST}) # Set the RPATH parameter -set(CMAKE_INSTALL_RPATH "${IDA_DIR}/lib;${CANTERA_DIR}/lib;${COOLPROP_DIR}/lib;${FMT_DIR}/lib") +set(CMAKE_INSTALL_RPATH "${IDA_DIR}/lib;${CANTERA_DIR}/lib;${GSL_DIR}/lib;${COOLPROP_DIR}/lib;${FMT_DIR}/lib") # Link libraries -target_link_directories(DropletCombustion PRIVATE ${CANTERA_DIR}/lib ${IDA_DIR}/lib ${GSL_DIR} ${COOLPROP_DIR}/lib ${FMT_DIR}/lib) +target_link_directories(DropletCombustion PRIVATE ${CANTERA_DIR}/lib ${IDA_DIR}/lib ${GSL_DIR}/lib ${COOLPROP_DIR}/64bit ${FMT_DIR}/lib ) target_link_libraries(DropletCombustion PRIVATE cantera_shared sundials_nvecopenmp sundials_ida sundials_sunlinsollapackband gsl gslcblas CoolProp fmt) # Include directories target_include_directories(DropletCombustion - PRIVATE ${PROJECT_SOURCE_DIR}/include ${CANTERA_INCLUDES} ${IDA_INCLUDES} ${GSL_INCLUDES} ${COOLPROP_INCLUDES} ${FMT_INCLUDES} ${EIGEN_INCLUDES}) + PRIVATE ${PROJECT_SOURCE_DIR}/include ${CANTERA_INCLUDES} ${IDA_INCLUDES} ${GSL_INCLUDES} ${COOLPROP_INCLUDES} ${FMT_INCLUDES} ${EIGEN_INCLUDES} ) # Set the output path set(EXECUTABLE_OUTPUT_PATH ${PROJECT_SOURCE_DIR}/bin) + + + diff --git a/DropletCombustion11 b/DropletCombustion11 deleted file mode 100755 index 2bcebce46f6a7acea6a605ab18a82336c0376221..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 268712 zcmeFa4_s7L`agbANiuEFwCJyBSeT^@h(bkyfX*l?3M!^Hj4%kvzhF=-+ejdsXbSD0 zwb@c_n_F#BS(%$IX8tK_Lu<>jlKy(hOwuy?%kTZ1bMBpUFEgTU?e6FI`i>5BpZ7WE zInQ~{bDs0}-g{$e+V~zpK|K}m>8V_y1mQZWodbyiSNr!8SBjFT#3`rX?_lLTKgj0_i2cKj*0ZYV|&|NEXIVf~_=(w8s4ZRYTs%0ldd6dwhK_SX=B{+0V zP+m&avUH_?sPg9?;mY!eWug6Z`jXl8IBi&n5|l{18%_-gsqL$rvmA_TszXDL{ExK#;HMU~bJ=^1`Oh*A?2ni5*03=bI+lu`x$)?P|a(uMi+HGpsMJ%sPK_MC!+a!J| zU;3Pv{9xAMYhS9Yy86(%<%z>)#XLFn%hi+S_PXHVHwF&g@_IzvyJ0J8N`lTEbb3_B zxWftI_pLryv~^V7oXJz8Tz6eQB4Ox+rW>DcfAYPWm{Xp->2mdw*FJggkx_3hcrd&o 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8473e99..0000000 --- a/UserData.cpp +++ /dev/null @@ -1,499 +0,0 @@ -#include "UserData.h" -#include "parse.h" - -void freeUserData(UserData data){ - if(data!=NULL){ - if(data->trmix!=NULL){ - delete data->trmix; - printf("Transport Deleted!\n"); - - } - if(data->gas!=NULL){ - delete data->gas; - printf("Gas Deleted!\n"); - - } - if(data->adaptiveGrid){ - if(data->grid->xOld!=NULL){ - delete[] data->grid->xOld; - printf("old grid array Deleted!\n"); - } - if(data->grid->x!=NULL){ - delete[] data->grid->x; - printf("current grid array Deleted!\n"); - } - if(data->grid!=NULL){ - free(data->grid); - printf("grid object Freed!\n"); - } - } - else{ - if(data->uniformGrid!=NULL){ - delete[] data->uniformGrid; - printf("uniformGrid deleted!\n"); - } - } - if(data->innerMassFractions!=NULL){ - delete[] data->innerMassFractions; - printf("innerMassFractions array Deleted!\n"); - } - if(data->output!=NULL){ - fclose(data->output); - printf("Output File Cleared from Memory!\n"); - } - if(data->gridOutput!=NULL){ - fclose(data->gridOutput); - printf("Grid Output File Cleared from Memory!\n"); - } - //if(data->ratesOutput!=NULL){ - // fclose(data->ratesOutput); - // printf("Rates Output File Cleared from Memory!\n"); - //} - if(data->globalOutput!=NULL){ - fclose(data->globalOutput); - printf("Global Output File Cleared from Memory!\n"); - } - if(data->timescaleOutput!=NULL){ - fclose(data->timescaleOutput); - printf("Characteristic Timescale Output File Cleared from Memory!\n"); - } - //if(data->rxnROPOutput!=NULL){ - // fclose(data->rxnROPOutput); - // printf("Reactions Rate of Progress Output File Cleared from Memory!\n"); - //} - //if(data->spROPOutput!=NULL){ - // fclose(data->spROPOutput); - // printf("Species Rate of Production Output File Cleared from Memory!\n"); - //} - } - free(data); /* Free the user data */ - printf("\n\n"); -} - -UserData allocateUserData(FILE *input){ - - UserData data; - data = (UserData) malloc(sizeof *data); - - if(!data){ - printf("Allocation Failed!\n"); - return(NULL); - } - setSaneDefaults(data); - - int ier; - - ier=parseNumber(input, "basePts" , MAXBUFLEN, &data->npts); - if(ier==-1 || data->npts<=0){ - printf("Enter non-zero basePts!\n"); - return(NULL); - } - - ier=parseNumber(input, "domainLength", MAXBUFLEN, &data->domainLength); - if(ier==-1 || data->domainLength<=0.0e0){ - printf("domainLength error!\n"); - return(NULL); - } - - ier=parseNumber(input, "Rd", MAXBUFLEN, &data->Rd); - if(ier==-1 || data->Rd<=0.0e0){ - printf("Rd error!\n"); - return(NULL); - } - - ier=parseNumber(input, "constantPressure" , MAXBUFLEN, &data->constantPressure); - if(ier==-1 || (data->constantPressure!=0 && data->constantPressure!=1)){ - printf("constantPressure error!\n"); - return(NULL); - } - - ier=parseNumber(input, "problemType" , MAXBUFLEN, &data->problemType); - if(ier==-1 || (data->problemType!=0 - && data->problemType!=1 - && data->problemType!=2 - && data->problemType!=3)){ - printf("include valid problemType!\n"); - printf("0: premixed combustion with NO equilibrated ignition kernel\n"); - printf("1: premixed combustion WITH equilibrated ignition kernel\n"); - printf("2: arbitrary initial conditions\n"); - printf("3: Restart\n"); - return(NULL); - } - - ier=parseNumber(input, "quasiSteady" , MAXBUFLEN, &data->quasiSteady); - if(ier==-1 || (data->quasiSteady!=0 - && data->quasiSteady!=1)){ - printf("include valid quasiSteady!\n"); - printf("0: The droplet surface recedes and the droplet losses mass\n"); - printf("1: The droplet surface does not move and the droplet mass is constant\n"); - return(NULL); - } - - ier=parseNumber(input, "dPdt" , MAXBUFLEN, &data->dPdt); - - ier=parseNumber(input, "Rg" , MAXBUFLEN, &data->Rg); - if(data->Rg < 0.0){ - printf("Rg must be greater than 0"); - return(NULL); - } - - ier=parseNumber (input, "reflectProblem" , MAXBUFLEN, &data->reflectProblem); - if(data->reflectProblem!=0 && data->reflectProblem!=1){ - printf("Invalid entry for reflectProblem! Can be only 1 or 0.\n"); - return(NULL); - } - - ier=parseNumber(input, "mdot" , MAXBUFLEN, &data->mdot); - - ier=parseNumber(input, "initialTemperature", MAXBUFLEN, - &data->initialTemperature); - if(ier==-1 || data->initialTemperature<=0.0e0){ - printf("Enter positive initialTemperature in K!\n"); - return(NULL); - } - - - ier=parseNumber(input, "initialPressure", MAXBUFLEN, - &data->initialPressure); - if(ier==-1 || data->initialTemperature<=0.0e0){ - printf("Enter positive initialPressure in atm!\n"); - return(NULL); - } - - ier=parseNumber (input, "metric" , MAXBUFLEN, &data->metric); - if(data->metric!=0 && data->metric!=1 && data->metric!=2){ - printf("Invalid entry for metric!\n"); - printf("0: Cartesian\n"); - printf("1: Cylindrical\n"); - printf("2: Spherical\n"); - return(NULL); - } - - ier=parseNumber(input, "QDot", MAXBUFLEN, &data->maxQDot); - if(ier==-1 && data->problemType==0){ - printf("Need to specify QDot for problemType 0!\n"); - return(NULL); - } - - ier=parseNumber(input, "kernelSize", MAXBUFLEN, &data->kernelSize); - if(ier==-1 && data->problemType==0){ - printf("Need to specify kernelSize for problemType 0!\n"); - return(NULL); - } - - ier=parseNumber(input, "ignTime", MAXBUFLEN, &data->ignTime); - if(ier==-1 && data->problemType==0){ - printf("Need to specify ignTime for problemType 0!\n"); - return(NULL); - } - - ier=parseNumber(input, "mixingWidth", MAXBUFLEN, - &data->mixingWidth); - if(ier==-1){ - printf("Need to specify mixingWidth!\n"); - return(NULL); - } - - ier=parseNumber(input, "shift", MAXBUFLEN, &data->shift); - - ier=parseNumber(input, "firstRadius", MAXBUFLEN, &data->firstRadius); - - ier=parseNumber(input, "wallTemperature", MAXBUFLEN, &data->wallTemperature); - - ier=parseNumber (input, "dirichletInner" , MAXBUFLEN, - &data->dirichletInner); - if(data->dirichletInner!=0 && data->dirichletInner!=1){ - printf("dirichletInner can either be 0 or 1!\n"); - return(NULL); - } - - ier=parseNumber (input, "dirichletOuter" , MAXBUFLEN, - &data->dirichletOuter); - if(data->dirichletOuter!=0 && data->dirichletOuter!=1){ - printf("dirichletOuter can either be 0 or 1!\n"); - return(NULL); - } - - ier=parseNumber (input, "adaptiveGrid" , MAXBUFLEN, - &data->adaptiveGrid); - if(ier==-1 || (data->adaptiveGrid!=0 && data->adaptiveGrid!=1)){ - printf("specify adaptiveGrid as 0 or 1!\n"); - return(NULL); - } - - ier=parseNumber (input, "moveGrid" , MAXBUFLEN, - &data->moveGrid); - if(ier==-1 || (data->moveGrid!=0 && data->moveGrid!=1)){ - printf("specify moveGrid as 0 or 1!\n"); - return(NULL); - } - - ier=parseNumber (input, "isotherm" , MAXBUFLEN, - &data->isotherm); - if(ier==-1){ - printf("specify temperature of isotherm!\n"); - return(NULL); - } - - ier=parseNumber(input, "gridOffset", MAXBUFLEN, &data->gridOffset); - - ier=parseNumber (input, "nSaves" , MAXBUFLEN, &data->nSaves); - if(data->nSaves<0 ){ - printf("nSaves must be greater than 0!\n"); - return(NULL); - } - - ier=parseNumber (input, "writeRates" , MAXBUFLEN, - &data->writeRates); - if(data->writeRates!=0 && data->writeRates!=1){ - printf("writeRates must either be 0 or 1!\n"); - return(NULL); - } - - ier=parseNumber (input, "writeEveryRegrid", MAXBUFLEN, - &data->writeEveryRegrid); - if(data->writeEveryRegrid!=0 && data->writeEveryRegrid!=1){ - printf("writeEveryRegrid must either be 0 or 1!\n"); - return(NULL); - } - - ier=parseNumber (input, "setConstraints" , MAXBUFLEN, - &data->setConstraints); - if(data->setConstraints!=0 && data->setConstraints!=1){ - printf("setConstraints must either be 0 or 1!\n"); - return(NULL); - } - - ier=parseNumber (input, "suppressAlg" , MAXBUFLEN, - &data->suppressAlg); - if(data->suppressAlg!=0 && data->suppressAlg!=1){ - printf("suppressAlg must either be 0 or 1!\n"); - return(NULL); - } - - ier=parseNumber (input, "dryRun" , MAXBUFLEN, - &data->dryRun); - if(data->dryRun!=0 && data->dryRun!=1){ - printf("dryRun must either be 0 or 1!\n"); - return(NULL); - } - - ier=parseNumber (input, "finalTime" , MAXBUFLEN, - &data->finalTime); - - ier=parseNumber (input, "relativeTolerance" , MAXBUFLEN, - &data->relativeTolerance); - ier=parseNumber (input, "radiusTolerance" , MAXBUFLEN, - &data->radiusTolerance); - ier=parseNumber (input, "temperatureTolerance", MAXBUFLEN, - &data->temperatureTolerance); - ier=parseNumber (input, "pressureTolerance", MAXBUFLEN, - &data->pressureTolerance); - ier=parseNumber (input, "massFractionTolerance", MAXBUFLEN, - &data->massFractionTolerance); - ier=parseNumber (input, "bathGasTolerance", MAXBUFLEN, - &data->bathGasTolerance); - ier=parseNumber (input, "MdotTolerance", MAXBUFLEN, - &data->MdotTolerance); - - char chem[MAXBUFLEN],mix[MAXBUFLEN],tran[MAXBUFLEN]; - - ier=parseNumber(input, "chemistryFile" , MAXBUFLEN, chem); - if(ier==-1){ - printf("Enter chemistryFile!\n"); - return(NULL); - }else{ - try{ - data->gas = new Cantera::IdealGasMix(chem); - data->nsp=data->gas->nSpecies(); //assign no: of species - - } catch (Cantera::CanteraError& err) { - printf("Error:\n"); - printf("%s\n",err.what()); - return(NULL); - } - } - - ier=parseNumber(input, "transportModel", MAXBUFLEN, tran); - if(ier==-1){ - printf("Enter transportModel!\n"); - return(NULL); - }else{ - try{ - data->trmix = Cantera::newTransportMgr(tran, data->gas); - }catch (Cantera::CanteraError& err) { - printf("Error:\n"); - printf("%s\n",err.what()); - return(NULL); - } - } - - ier=parseNumber(input, "mixtureComposition", MAXBUFLEN, mix); - if(ier==-1){ - printf("Enter mixtureComposition!\n"); - return(NULL); - }else{ - if(data->gas!=NULL){ - try{ - data->gas->setState_TPX(data->initialTemperature, - data->initialPressure*Cantera::OneAtm, - mix); - }catch (Cantera::CanteraError& err) { - printf("Error:\n"); - printf("%s\n",err.what()); - return(NULL); - } - } - } - - //ier=parseNumber(input, "dropletComposition", MAXBUFLEN, data->dropSpec); - //if(ier==-1){ - // printf("Enter composition of droplet!\n"); - // return(NULL); - //} - - ier=parseDrop(input,"dropletComposition",data->dropSpec,data->dropMole,MAXBUFLEN); - ier=parseDrop(input,"dropletDensity",data->dropSpec,data->dropDens,MAXBUFLEN); - - - ier=parseNumber (input, "nThreads", MAXBUFLEN, &data->nThreads); - if(data->nThreads<0 ){ - printf("nThreads must be greater than 0!\n"); - return(NULL); - } - - - ier=parseNumber(input, "PCAD", MAXBUFLEN, &data->PCAD); - ier=parseNumber(input,"RGTC", MAXBUFLEN, &data->RGTC); - ier=parseNumber(input,"JJRG", MAXBUFLEN, &data->JJRG); - ier=parseNumber(input,"deltaT", MAXBUFLEN, &data->deltaT); - - data->nr=0; - //data->np=data->nr+1; - data->nt=data->nr+1; - data->ny=data->nt+1; - data->np=data->ny+data->nsp; - data->nm=data->np+1; - - data->nvar=data->nsp+4; //assign no: of variables (R,T,P,Mdot,nsp species) - - - double MW[2]; - for(int i=0;i<=1;i++){ - int speciesIndex = data->gas->speciesIndex(data->dropSpec[i]); - double weight = data->gas->molecularWeight(speciesIndex); - MW[i]= weight; - } - - double massSum = 0.0; - for(int i=0;i<=1;i++){ - massSum = massSum + data->dropMole[i] * MW[i]; - } - data->dropRho = 0.0; - for(int i=0;i<=1;i++){ - data->dropMassFrac[i] = data->dropMole[i]*MW[i]/massSum; - data->dropRho = data->dropRho + data->dropMassFrac[i]*data->dropDens[i]; - } - printf("Density of droplet is: %.3f [kg/m^3]\n",data->dropRho); - //Mass of droplet - //data->massDrop=1.0/3.0*pow(data->Rd,3)*997.0; //TODO: The density of the droplet should be a user input - //data->massDrop=1.0/3.0*pow(data->Rd,3)*684.00; //TODO: The density of the droplet(n-heptane) should be a user input - data->massDrop=1.0/3.0*pow(data->Rd,3)*data->dropRho; - - if(!data->adaptiveGrid){ - data->uniformGrid = new double [data->npts]; - data->neq=data->nvar*data->npts; - } - else{ - data->grid=(UserGrid) malloc(sizeof *data->grid); - ier=getGridSettings(input,data->grid); - if(ier==-1)return(NULL); - - ier=initializeGrid(data->grid); - if(ier==-1)return(NULL); - - ier=reGrid(data->grid, data->grid->position); - if(ier==-1)return(NULL); - - -// /**************** TEST THE data->grid->xOld *******************/ -// double* ptr = data->grid->xOld ; -// printf("allocateUserData function is called,Start print the first 5 elements of the xOld array : \n"); -// printf("1st:%.6f, 2nd:%.6f, 3rd:%.6f, 4th:%.6f, 5th:%.6f.\n",ptr[0],ptr[1],ptr[2],ptr[3],ptr[4]); - - data->npts=data->grid->nPts; - data->neq=data->nvar*data->npts; - } - - data->output=fopen("output.dat","w"); - data->globalOutput=fopen("globalOutput.dat","w"); - data->gridOutput=fopen("grid.dat","w"); - data->timescaleOutput=fopen("timeScale.dat","w") ; - data->rxnROPOutput=fopen("rxnROP.dat","w"); - data->spROPOutput=fopen("spROP.dat","w"); - //data->ratesOutput=fopen("rates.dat","w"); - - data->innerMassFractions = new double [data->nsp]; - //data->wdot_mole = new double [data->nsp] ; - //data->wdot_mass = new double [data->nsp] ; - data->time_scale = new double [(data->npts) * (data->nsp)] ; - //data->MW = new double [data->nsp] ; - - return(data); -} - -void setSaneDefaults(UserData data){ - data->domainLength=1.0e-02; - data->Rd=100.0e-06; - data->constantPressure=1; - data->problemType=1; - data->quasiSteady=1; - data->dPdt=0.0e0; - data->reflectProblem=0; - data->mdot=0.0; - data->initialTemperature=300.0; - data->initialPressure=1.0; - data->metric=0; - data->ignTime=1e-09; - data->maxQDot=0.0e0; - data->maxTemperature=300.0e0; - data->mixingWidth=1e-04; - data->shift=3.0e-03; - data->firstRadius=1e-04; - data->wallTemperature=298.0e0; - data->dirichletInner=0; - data->dirichletOuter=0; - data->adaptiveGrid=0; - data->moveGrid=0; - data->gridOffset=0.0e0; - data->Rg=1.0; - data->isotherm=1000.0; - data->nSaves=30; - data->writeRates=0; - data->writeEveryRegrid=0; - data->relativeTolerance=1e-06; - data->radiusTolerance=1e-08; - data->temperatureTolerance=1e-06; - data->pressureTolerance=1e-06; - data->massFractionTolerance=1e-09; - data->bathGasTolerance=1e-06; - data->finalTime=1e-02; - data->tNow=0.0e0; - data->setConstraints=0; - data->suppressAlg=1; - data->regrid=0; - data->gridDirection=1; - data->dryRun=0; - data->nThreads=1; - - data->flamePosition[0]=0.0e0; - data->flamePosition[1]=0.0e0; - data->flameTime[0]=0.0e0; - data->flameTime[1]=0.0e0; - data->nTimeSteps=0; - data->PCAD=0.75; - data->RGTC=1.0; - data->JJRG=0; - data->deltaT=200.0; -} - diff --git a/UserData.d b/UserData.d deleted file mode 100644 index 7531ae1..0000000 --- a/UserData.d +++ /dev/null @@ -1,63 +0,0 @@ -UserData.o: UserData.cpp UserData.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/IdealGasMix.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/IdealGasPhase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/ThermoPhase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/Phase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ctexceptions.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/fmt.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ct_defs.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/config.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/format.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/core.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/format-inl.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/format.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/printf.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/ostream.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/ostream.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/Elements.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ct_defs.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/Species.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/AnyMap.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/global.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/AnyMap.inl.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ValueCache.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/MultiSpeciesThermo.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/SpeciesThermoInterpType.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/speciesThermoTypes.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/GasKinetics.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/BulkKinetics.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/Kinetics.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/ThermoPhase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/StoichManager.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/stringUtils.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/Reaction.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/utilities.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/global.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/RxnRates.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/reaction_defs.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/Falloff.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/RateCoeffMgr.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/RxnRates.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/ThirdBodyCalc.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/FalloffMgr.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/reaction_defs.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/FalloffFactory.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/FactoryBase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/Reaction.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/importKinetics.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/stringUtils.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/TransportFactory.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/TransportBase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/LiquidTransportParams.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/TransportParams.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/numerics/DenseMatrix.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/Array.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/utilities.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/LiquidTranInteraction.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/LiquidTransportData.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/LTPspecies.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/TransportData.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/xml.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ctexceptions.h \ - gridRoutines.h parse.h parse.hpp diff --git a/UserData.h b/UserData.h deleted file mode 100644 index ff713c4..0000000 --- a/UserData.h +++ /dev/null @@ -1,221 +0,0 @@ -#ifndef CANTERA_DEF -#define CANTERA_DEF -#include -#include -#endif - -#include "gridRoutines.h" -#include - -#ifndef USER_DEF -#define USER_DEF -typedef struct UserDataTag{ - /*An ideal gas object from Cantera. Contains thermodynamic and kinetic - * info of all species.*/ - Cantera::IdealGasMix* gas; - /*A Transport object from Cantera. Contains all transport info of all - * species.*/ - Cantera::Transport* trmix; - /* Droplet species composition */ - //char dropSpec[MAXBUFLEN]; - char dropSpec[2][10]; - /* Droplet species mole fractions */ - double dropMole[2]; - /* Droplet species density at given initialTemperature*/ - double dropDens[2]; - /* Droplet species mass fractions*/ - double dropMassFrac[2]; - double dropRho; - /*Length of the domain (in meters):*/ - double domainLength; - /*Initial Droplet Radius (in meters)*/ - double Rd; - /*Droplet Mass*/ - double massDrop; - /*Mass of gas in domain (in kg):*/ - double mass; - /*Parameter that indicates the symmetry of the problem;*/ - /*metric=0:Planar*/ - /*metric=1:Cylindrical*/ - /*metric=2:Spherical*/ - int metric; - /*No: of species:*/ - size_t nsp; - /*No: of equations:*/ - size_t neq; - /*No: of variables:*/ - size_t nvar; - /*Pointer indices (see "macros.h" for aliases that use these):*/ - /*Pointer index for temperature:*/ - size_t nt; - /*Pointer index for species:*/ - size_t ny; - /*Pointer index for spatial coordinate:*/ - size_t nr; - /*Pointer index for pressure:*/ - size_t np; - /*Pointer index for mass flow rate:*/ - size_t nm; - /*Species index of bath gas:*/ - size_t k_bath; - /*Species index of oxidizer:*/ - size_t k_oxidizer; - size_t k_OH; - size_t k_HO2; - /*Species index of droplet composition*/ - /*Index starts with 1 instead of 0*/ - size_t k_drop[2]; - /*User-defined mass flux (kg/m^2/s):*/ - double mdot; - /*Flag to solve isobaric/isochoric problem;*/ - /*constantPressure=1: isobaric*/ - /*constantPressure=0: isochoric*/ - int constantPressure; - /*User-defined dPdt (Pa/s), activates when problem is "isobaric":*/ - double dPdt; - /*Initial temperature of the gas (K):*/ - double initialTemperature; - /*Initial Pressure of the gas (atm):*/ - double initialPressure; - /*Classification of problem type;*/ - /*problemType=0: Mixture is premixed and spatially uniform initially. - * In order for mixture to ignite, an external heat source (finite - * maxQDot) must be used.*/ - /*problemType=1: Mixture is premixed but spatially non-uniform - * initially. Equilibrium products are contained within a hot kernel of - * size given by "shift" and a mixing length scale given by - * "mixingWidth".*/ - /*problemType=2: User specified initial condition. Use file - * "initialCondition.dat".*/ - int problemType; - /*Quasi-Steady Assumption: - *quasiSteady=0: The droplet surface recedes and the droplet losses mass. - *quasiSteady=1: The droplet surface does not move and the droplet mass is constant.*/ - int quasiSteady; - /*Maximum External heat source (K/s):*/ - double maxQDot; - /*Ignition kernel size:*/ - double kernelSize; - - double maxTemperature; - /*Maximum time for which the external heat source is applied (s):*/ - double ignTime; - /*Vector of Mass Fractions used to impose Robin Boundary Condition for - * species at the domain origin:*/ - double* innerMassFractions; - /*Value of temperature to be used if Dirichlet Boundary Conditions are - * imposed for temperature:*/ - double innerTemperature; - double wallTemperature; - /*Isotherm chosen to find the location of a "burning" front (K):*/ - double isotherm; - /*Interval of time integration:*/ - double finalTime; - /*Current time:*/ - double tNow; - /*Flag to reflect initial conditions across center of the domain:*/ - int reflectProblem; - /*Parameters for initial conditions in setting up profiles: - increasing function of x: g=0.5*(erf(x-3*w-shift)/w)+1) - decreasing function of x: f=1-g*/ - double mixingWidth; - double shift; - double firstRadius; - /*Flag to run program without time-integration i.e. simply layout the - * initial conditions and quit:*/ - int dryRun; - /*Relative Tolerance:*/ - double relativeTolerance; - /*Absolute Tolerance for spatial coordinate:*/ - double radiusTolerance; - /*Absolute Tolerance for Temperature:*/ - double temperatureTolerance; - /*Absolute Tolerance for Pressure:*/ - double pressureTolerance; - /*Absolute Tolerance for Mass Fractions:*/ - double massFractionTolerance; - /*Absolute Tolerance for bath gas mass fraction:*/ - double bathGasTolerance; - /*Absolute Tolerance for Mdot:*/ - double MdotTolerance; - /*Flag to set constraints on Mass fractions so they don't acquire - * negative values:*/ - int setConstraints; - /*Flag to suppress error checking on algebraic variables:*/ - int suppressAlg; - /*Number of time-steps elapsed before saving the solution:*/ - int nSaves; - /*Flag to set write for every regrid:*/ - int writeEveryRegrid; - /*Solution output file:*/ - FILE* output; - /*Flag to write the rates (ydot) of solution components into the - * "ratesOutput" file:*/ - int writeRates; - /*Grid output file:*/ - FILE* gridOutput; - ///*Rate of change (ydot) output file (see "writeRates"):*/ - //FILE* ratesOutput; - /*Global properties (mdot, radius of flame, etc.) output file:*/ - FILE* globalOutput; - - /*Flag to adapt grid:*/ - int adaptiveGrid; - /*Flag to move grid:*/ - int moveGrid; - /*Flag to initiate regrid:*/ - int regrid; - /*Integer that specifies grid movement direction: - * gridDirection = -1: Move Left - * gridDirection = +1: Move Right*/ - int gridDirection; - - /*Grid Ratio: This replaces the uniform grid. dX0 and dXf are the grid - spacing at the droplet surface and right boundary, respectivly. The Grid - Ratio is equal to dXf/dX0. A Rg>1 focuses grid points on the droplet - surface while a Rg<1 focuses grid points at the right boundary. A Rg of 1 - is a uniform grid.*/ - double Rg; - /*Total number of points for grid:*/ - size_t npts; - - double gridOffset; - - UserGrid grid; - double* uniformGrid; - - int dirichletInner,dirichletOuter; - - int nThreads; - double clockStart; - - /*These arrays are used to compute dr/dt, which in turn is used to - * compute the flame speed S_u:*/ - double flamePosition[2]; - double flameTime[2]; - size_t nTimeSteps; - - /*Following arrays are used to compute the characteristic time scale of - species*/ - //double* wdot_mole ; - //double* wdot_mass ; - double* time_scale ; - //double* MW; - FILE* timescaleOutput; - - /*Following parameters are used for REGRID function*/ - double PCAD; - double RGTC; - int JJRG; - double deltaT; - - FILE* rxnROPOutput; - FILE* spROPOutput; - - -} *UserData; -UserData allocateUserData(FILE *input); -void setSaneDefaults(UserData data); -void freeUserData(UserData data); -#endif - diff --git a/UserData.o b/UserData.o deleted file mode 100644 index ab3b26a0f2e2e993ea2efb3c8f9ae19d7f8d7d6c..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 301152 zcmeEv3w%`7wf9UO5;64zjT&35gB>+fA0%p90;n07z!^M&2nhIum&9=LOnU|4 ztN5+QZ-Y#G1K}1K--_@}8Gj4m+cN%7gzw<@E`IOHv~4mp5WX+tJu=*maEFZVLAY1O zKSa1s#t$GoDC36_ek9|cAncWKLV}%scuvQE88UtX!a*{ABErEkeiFiL89y1JBI834 zo+9J92v3voGZ5y<_}3ABL&ncS_)QsiARH#+-$Lk=@$(R#FXJwR-qY#dk@hcEsDdTR0V`O|RLXV7>ARH&-;}NPd?nO93#;-!C z;Wq`psWPn;;Y9qd!Ec&On}o0ozpL?^EYqeVoPpo9_+2N{u19zSe&zVxEYoHpoF(HG zGOUzg6~by6pN(*ijNgLrR{U!5n=8}m5Z2?@fZz9JS|h?H8TTWcC*und-iF`p_}wAX zet@tUzeV`{P^N_t-Yw%T2*Wb2Bm9w!M-bj45+;nOny z48m6Y+VEQ`(^kpwS%lBYcss%l8Sg~6TE^EPd|t+1K=`7Jzl88*8Sg^4R>r##u9NXs z5Wb4vdi*xXw2cV=A>*46ZkF-a5WX(sZy?+v<69BFDdTS;d|SrdhR2k2e;b{m@m+>=Xm?y(CW%zX&egol989z&g-$Zz} zj5}mF4B>x#LOWfCZ^?mNC z*Qn9@oGGgQ5z6OPs*#Ly^YK>IJIb;2s%JR8`m<`_pfcZs|Ly*Z-O93S zY~d+6sy;TW-IIw@5tOP_FBNt8C#ivF^RBP^<6N9%r=)fU3V+*sbbY zWbNsy{v29&qB2ytOVi)d^qt}zrA993xsRV><*!loPt;JK64a=(ksoB?!FQ1w8Kg!} zqYkQ(;w-hOO9>I9e7XQBqBaXY)X1GSDs>7<^_2m8aa2V@3xLy5s}juM>Q_97M=dgb zMk%`S4NdPzQJI;i40)8`$7t~=`3UsTMuu|*u|I-iNUBO_(Af6(a?a6SHXQBc!Tw+B zyR2~BNJ5nj;}==+kSL=B)xN$yYaWgpmmoDxU`M_`CEw-rlW;~L;AxD;zQ;O6uB>6gt$iRjoxCzBl345!w1S;3B7XtX6ilqPj<9YDdd*#0VB7Zi{E_L=;tR zM6k*-`<1h8m_P5hr@N;SANb@M8@^lIQ>UnlwjV@R3m+)yENtbWq{&ZoeW_yY<=bks zSq_32H9eH`Nnf8g8gvr&Q6I_vZe>W&N!h&mdoc`&SE?S$q5}H6@d4-T*1_}YK_?A7 zRZGa(%Q<)uMGP><>eWLwR48eLUt7nLs-lshswf>9?r}bZI#Hf`z$Fp}Sr2XdSagZT z5&$2Rk2FB;j-ayv$@s_dZ4|+u7wL0kobs3yMCm5Ya2$2eALTJgfMKG3GAxN?71}Br zCnDhY1XPT`^w4hkeu??sN@moGNl09nx?s{6f%Aw74viQ!L3Bo?mLpExp-kIkCZHk@ zs1{HljUyWo>B*{I;%>h3TmI`b{r#sqQB2b%!w9wd-_cACqrWD3Zb{)k1;2=tbjB7C zCA2ad_>NX>)by>_(=y_|$vqQmiE_4w(s_L|D}Fo+t;pI`z5RpVD?e);Y74e1p@m>O zPY?{===?0rT+R|!M@iypB-;#=J$>-#1s)Xz z_Cs2c1s*wifqO)O)k^R^fP@hwme~(PO0dQ3VLz1;+K8ue1xffu-NY_ay`o~oZ&JM@ zq|rN!_KSnWz&vVZO&S==O7D<$8M2~5VuAg3<`(3kBE;NKO0SCIP>HF!!=(@d#MjtCiN{r+WZ1W)XnS&?E&lyeMtLks4dWYBiB#EpL z1wv&gSE`T37ZtD4YEg$TQzCK&wW3Bt1r)^6z4*|IgZF@q7CQYOvT1xy&0*OIgT%Ek z(0K&3{svae(#UA%wukog^^p$8R@klSz2-XVrH@H`J}_LPR?reFA<+N=z5%$=SQqi_ z*QN?O>vx|Wr)(XTVREv^8zLFh`D-W#chAVYF#*lu}4}JKV+BH_E&Tss+ zpY)&ilfEc1y|C5nu`wHOJ_iQq8EwAm@rrld%_GDX@2NIQZ)jMGx&w5LehLA-vJIXSVg(S&#qw2Lnst`$ttH`@z= zkrHDm*O)0_Gvjk&$yd+>;nGlzQBA}Vc(U+RM*_`o<4i2FNyBYa0ua!HaRb8ScWR2X z%TlB{Qlw>58ZBP07{r5Aebr}(cBp#Sk;P)ERH5Z>l_gHmkQ?Q6KZ>y~<53v;>&-a%TLew!NF7rvLpRyiy}4U__EKD9c(pvC79%Nk=&=%Pb9* zCdIk?B8^p?mS-p{q0wXz)If(r)yHr379I5A3%G-G#VVFn%Dk*r)d#UcHCp0`O9xQO zKAi`G5&A#?E$WWvSJi0A3`_pVo%u)^k&pt2O7biz`Yy9NYgZT|(n&Mv#@00D+5jQ) zdI32%9N3-{$Mdy}XQ=leZg5F8`q+KxL{;L`92Jou5_mS}MpOaS_Y^fUK2M9x&QhU! 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zS;r2Qf33g9qhC~?y8h|;(YpObXSvs3xW(!pYQs;DN){B3dTcz9CTz7T(jf5;4X z{(i*%=JNVMMf_x0$o{(hJ?x*Z{bP*3tNpo6sqLrd_euQH{wk0DI=a}zlrtqzZiUYO zc^>_qFI#;){t20Np!L7S`g;5xcaaq~)8m7Rgd@wxJn=WN|E+1ZpNBp1x6{MgOv$l} z#P&}-|f-waOm&u z(0_yV_3>jL>zm8l1{J;j4?f3kKeTOO>1Tg!Fa1_*4>10&@oy=|A7MkhbSl|J*eGho5WLzs~MgZ#LKXH|BxsCe)ca^_B#IiJ@IGL!*)!mNc^|wFNZtg-|0*4?YHPFcKZvnzby3o zquF2g{|fe(^(_86{;|g2)qk2e{t|Yi@&8Ci{1yp?LUX9 z_`~Xb1^es%lgs|Py*mHr8h=;+$+d-HA=#P)O_a7@V)Xz8muJxC7N$U7@v_n7U z(O;LLeuYQB#-Tsaq5mz9epZ|9|LO97jYq%Np?{o1|3Qy_g!R+)zxzD;x%9AXQ#!c+ zQ2(Rf@=5@?$PhdP=AU?zu%!> z=Fq>C^&{AL^Lj1oo6Ca-m2LQ)EU#q$K}P1yF70A5_!CWUWPg?ZP&WIwn%{?D(f#3i zvThr+BnBRn<-x8=BHOJFy6zWsK;S{-Q7aioPDPO4cs< gf4Hr6yNi<~@xs - -inline double l(const double* x, - const double* a, - const double* w, - const double* fac, - const int* refineLeft){ - if(*refineLeft==0){ - return(tanh(-*a*(*x+*w*100.0e0))); - }else{ - double l ; - l = tanh(-*a*(*x-*w*(*fac))) ; - - if(l>=0){ - return l*10.0; - }else{ - //return(tanh(-*a*(*x-*w*(*fac)))); - return l; - } - } -} - -//inline double l(const double* x, -// const double* a, -// const double* c, -// const double* w, -// const double* fac, -// const int* refineLeft){ -// if(*refineLeft==0){ -// return(tanh(-*a*(*x+*w*100.0e0))); -// }else{ -// double l ; -// //l = tanh(-*a*(*x-*w*(*fac))) ; -// l = tanh(-*a*(*x-*c)); -// -// if(l>=0){ -// return l*10.0; -// }else{ -// //return(tanh(-*a*(*x-*w*(*fac)))); -// return l; -// } -// } -//} - -inline double r(const double* x, - const double* a, - const double* w, - const double* fac, - const int* refineRight){ - if(*refineRight==0){ - return(tanh(*a*(*x-(1.0e0+*w*100.0e0)))); - }else{ - return(tanh(*a*(*x-(1.0e0-*w*(*fac))))); - } -} - -inline double f(const double* x, - const double* a, - const double* c, - const double* w){ - return(tanh(-*a*(*x-(*c+*w))) - +tanh(-*a*((*x-1.0e0)-(*c+*w))) - +tanh(-*a*((*x+1.0e0)-(*c+*w)))); -} - -inline double g(const double* x, - const double* a, - const double* c, - const double* w){ - return(tanh(*a*(*x-(*c-*w))) - +tanh(*a*((*x-1.0e0)-(*c-*w))) - +tanh(*a*((*x+1.0e0)-(*c-*w)))); -} - -inline double rho(const double* x, - const double* a, - const double* c, - const double* w, - const double* mag, - const double* leftFac, - const double* rightFac, - const int* refineLeft, - const int* refineRight){ - - return(((2.0e0+f(x,a,c,w) - +g(x,a,c,w) - +l(x,a,w,leftFac,refineLeft) -// +l(x,a,c,w,leftFac,refineLeft) - +r(x,a,w,rightFac,refineRight))*0.5e0) - *(*mag-1.0e0)+1.0e0); -} - -size_t maxPoints(const size_t basePts, - const double* a, - const double* w, - const double* mag, - const double* leftFac, - const double* rightFac, - const int* refineLeft, - const int* refineRight){ - double dx=1.0e0/((double)(basePts)-1.0e0); - double y=0.0e0; - size_t i=0; - double r=0.0e0; - double t=0.5e0; - while(y<=1.0e0){ - r=rho(&y,a,&t,w,mag,leftFac,rightFac,refineLeft,refineRight); - y=y+(dx/r); - i++; - } - return(i); -} - -void fillGrid(const size_t* basePts, - const size_t* nPts, - const double* a, - const double* c, - const double* w, - const double* mag, - const double* leftFac, - const double* rightFac, - const int* refineLeft, - const int* refineRight, - double x[]){ - - FILE* out;out=fopen("tmp.dat","w"); - - double y=0.0e0; - double r=0.0e0; - double dx=1.0e0/((double)(*basePts)-1.0e0); - for(size_t j=0;j<*nPts;j++){ - r=rho(&y,a,c,w,mag,leftFac,rightFac,refineLeft,refineRight); // Point density? - fprintf(out, "%15.15e\n",dx/r); // writing number of points per section to tmp.dat - y=y+(dx/r); // y is the total number of points? - } - fclose(out); - - double dxp[*nPts-1]; - for (size_t j = 0; j < *nPts; j++) { - dxp[j]=0.0e0; - } - - FILE* tmp;tmp=fopen("tmp.dat","r"); - char buf[MAXBUFLEN]; - size_t i=0; - while (fgets(buf,MAXBUFLEN, tmp)!=NULL){ - sscanf(buf, "%lf", &y); - dxp[i]=y; - i++; - } - fclose(tmp); - - double sum=0.0e0; - double err=0.0e0; - double fix=0.0e0; - double arr[*nPts-1] ; - size_t halfboundII = 0; - for(size_t j=0;j<*nPts-1;j++){ - sum+=dxp[j]; - arr[j]=sum; - } - - for(size_t j=0;j<*nPts;j++){ - if(arr[j] > 0.5e0){ - halfboundII = j; - break; - } - } - - err=1.0e0-sum; - printf("sum before correction: %15.6e\n",sum); - printf("err before correction: %15.6e\n",err); - - //fix=err/((double)(*nPts)); - fix = err/((double)(*nPts-1-(halfboundII+1))); - - sum=0.0e0; - for(size_t j=0;j<*nPts-1;j++){ - // dxp[j]+=fix; - if(j>halfboundII){ - dxp[j]=dxp[j]+fix ; - } - sum+=dxp[j]; - } - err=1.0e0-sum; - printf("sum after correction:%15.6e\n",sum); - printf("err after correction: %15.6e\n",err); - - x[0]=0.0e0; - for(size_t j=0;j<*nPts-1;j++){ - x[j+1]=x[j]+dxp[j]; - } - x[*nPts-1]=1.0e0; - -} - -double safePosition(double c, double w){ - if(c1.0e0-w){ - return(1.0e0-w); - } - else{ - return(c); - } -} - -int reGrid(UserGrid grid, double position){ - - printf("before regrid: %ld\n", grid->nPts); - double xx[grid->nPts]; - - fillGrid(&grid->basePts, - &grid->nPts, - &grid->a, - &position, - &grid->w, - &grid->mag, - &grid->leftFac, - &grid->rightFac, - &grid->refineLeft, - &grid->refineRight, - xx); - - for (size_t i = 0; i < grid->nPts; i++) { - grid->x[i]=xx[i]; - } - return(0); -} - -void storeGrid(const double* x, double *y, const size_t nPts){ - for(size_t i=0;inPts=maxPoints(grid->basePts, - &grid->a, - &grid->w, - &grid->mag, - &grid->leftFac, - &grid->rightFac, - &grid->refineLeft, - &grid->refineRight); - printf("nPts: %ld\n",grid->nPts); - grid->leastMove=grid->w; - - grid->x = new double [grid->nPts]; - grid->xOld = new double [grid->nPts]; - for (size_t i = 0; i < grid->nPts; i++) { - grid->x[i]=0.0e0; - grid->xOld[i]=0.0e0; - } - return(0); -} - -int getGridSettings(FILE *input, UserGrid grid){ - - int ier=0; - - ier=parseNumber(input, "basePts" , MAXBUFLEN, &grid->basePts); - if(ier==-1)return(-1); - - ier=parseNumber(input, "gridDensitySlope", MAXBUFLEN, &grid->a); - if(ier==-1)return(-1); - - ier=parseNumber(input, "fineGridHalfWidth", MAXBUFLEN, &grid->w); - if(ier==-1)return(-1); - - ier=parseNumber(input, "gridRefinement", MAXBUFLEN, &grid->mag); - if(ier==-1)return(-1); - - ier=parseNumber(input, "leftRefineFactor", MAXBUFLEN, &grid->leftFac); - if(ier==-1)return(-1); - - ier=parseNumber(input, "rightRefineFactor", MAXBUFLEN, &grid->rightFac); - if(ier==-1)return(-1); - - ier=parseNumber(input, "refineLeft" , MAXBUFLEN, &grid->refineLeft); - if(ier==-1)return(-1); - - ier=parseNumber(input, "refineRight" , MAXBUFLEN, &grid->refineRight); - if(ier==-1)return(-1); - - ier=parseNumber(input, "position" , MAXBUFLEN, &grid->position); - if(ier==-1)return(-1); - - return(0); -} - diff --git a/gridRoutines.d b/gridRoutines.d deleted file mode 100644 index 80fc6ad..0000000 --- a/gridRoutines.d +++ /dev/null @@ -1 +0,0 @@ -gridRoutines.o: gridRoutines.cpp gridRoutines.h parse.h parse.hpp diff --git a/gridRoutines.h b/gridRoutines.h deleted file mode 100644 index 9352fd7..0000000 --- a/gridRoutines.h +++ /dev/null @@ -1,89 +0,0 @@ -#include "parse.h" - -#ifndef GSL_DEF -#define GSL_DEF -#include -#include -#endif - -#ifndef GRID_DEF -#define GRID_DEF - -typedef struct gridTag{ - - size_t basePts; - size_t nPts; - double position; - double leastMove; - double a; - double w; - double mag; - double leftFac; - double rightFac; - int refineLeft; - int refineRight; - double* x; - double* xOld; - -} *UserGrid; - -inline double l(const double* x, - const double* a, - const double* w, - const double* fac, - const int* refineLeft); - -//inline double l(const double* x, -// const double* a, -// const double* c, -// const double* w, -// const double* fac, -// const int* refineLeft); - -inline double r(const double* x, - const double* a, - const double* w, - const double* fac, - const int* refineRight); - -inline double f(const double* x, - const double* a, - const double* c, - const double* w); - -inline double g(const double* x, - const double* a, - const double* c, - const double* w); - -inline double rho(const double* x, - const double* a, - const double* c, - const double* w, - const double* mag, - const double* leftFac, - const double* rightFac, - const int* refineLeft, - const int* refineRight); - -size_t maxPoints(const size_t basePts, - const double* a, - const double* w, - const double* mag, - const double* leftFac, - const double* rightFac, - const int* refineLeft, - const int* refineRight); - - -double safePosition(double c, double w); - -int reGrid(UserGrid grid, double position); - -void storeGrid(const double* x, double *y, const size_t nPts); - -int initializeGrid(UserGrid grid); - -int getGridSettings(FILE *input, UserGrid grid); - -#endif diff --git a/gridRoutines.o b/gridRoutines.o deleted file mode 100644 index b397aa27d73dc2f9045e0f44f2500f65c1bcb81a..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 14024 zcmeHNdvIG-dcU@m*a<;bW&^mqq6Vew5Mm^U1e+`@G;Qd1Q zp_~JLI{Z}e-R|4C-uOFT`^JEAq>ZIN9%PvrefMgcrp5F#Bj=cY&GCPLQ zyzjy7O8L4H?<_m)-UoNU*PPQU9&lHk)9*QcP7j>{q(lk(vmPWq#fcRucX>>|V>P^h 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species composition */ + std::vector gamma; + /* Droplet species composition, C3H8,n-C7H16,etc.*/ std::vector dropSpec; + /*droplet initial species mole fractions*/ std::vector dropMole; - //char dropSpec[2][10] = {"propane","n-heptane"}; + /*droplet species molecular weight*/ + std::vector MW; /* Droplet species mole fractions */ //double dropMoleFrac[2]; @@ -55,8 +57,10 @@ typedef struct UserDataTag{ /*metric=0:Planar*/ /*metric=1:Cylindrical*/ /*metric=2:Spherical*/ - int metric; - /*No: of species:*/ + int metric; + /* Gas phase relevent #s and Pointer index */ + /* Variables to be solved in the gas phase: T,Yi,r,P,mdot */ + /*No: of species in the gas phase:*/ size_t nsp; /*No: of equations:*/ size_t neq; @@ -73,6 +77,25 @@ typedef struct UserDataTag{ size_t np; /*Pointer index for mass flow rate:*/ size_t nm; + + /*No: of species in the liquid phase:*/ +// size_t l_nsp; + // /*No: of equations:*/ + // size_t l_neq; + // /*No: of variables:*/ + // size_t l_nvar; + // /*Pointer indices (see "macros.h" for aliases that use these):*/ + // /*Pointer index for temperature:*/ + // size_t l_nt; + // /*Pointer index for species:*/ + // size_t l_ny; + // /*Pointer index for spatial coordinate:*/ + // size_t l_nr; + // /*Pointer index for pressure:*/ + // size_t l_np; + // /*Pointer index for mass flow rate:*/ + // size_t l_nm; + /*Species index of bath gas:*/ size_t k_bath; /*Species index of oxidizer:*/ @@ -81,7 +104,8 @@ typedef struct UserDataTag{ size_t k_HO2; /*Species index of droplet composition*/ /*Index starts with 1 instead of 0*/ - size_t k_drop[2]; + /*Similar to dropMole and dropSpec,size of k_drop should be based on droplet type*/ + std::vector k_drop; /*User-defined mass flux (kg/m^2/s):*/ double mdot; /*Flag to solve isobaric/isochoric problem;*/ @@ -195,6 +219,10 @@ typedef struct UserDataTag{ double Rg; /*Total number of points for grid:*/ size_t npts; + /*Number of points for liquid phase:*/ + size_t l_npts; + /*Number of points for gas phase:*/ + size_t g_npts; double gridOffset; @@ -236,5 +264,5 @@ void setSaneDefaults(UserData data); void freeUserData(UserData data); #endif -void getGamma(const double mole[],double gamma[]) ; +void getGamma(const std::vector& mole,std::vector& gamma) ; diff --git a/include/parse.h b/include/parse.h index 92aebf0..ff42390 100644 --- a/include/parse.h +++ b/include/parse.h @@ -1,3 +1,5 @@ +#pragma once + #ifndef PRINT_DEF #define PRINT_DEF #include //for strings @@ -12,7 +14,7 @@ #include #include -#ifndef PARSE_DEF ``` +#ifndef PARSE_DEF #define PARSE_DEF #define MAXBUFLEN 200 @@ -30,12 +32,101 @@ template int parseArray(FILE* input, const char* keyword, const size_t bufLen, const size_t arrLen, T y[]); +// +///*template function for parsing initial mole fraction in the droplet*/ +//template +//int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector& dropPara){ +// char buf[bufLen]; +// char buf1[bufLen]; +// char comment[1]; +// char *ret; +// +// while (fgets(buf,bufLen, input)!=NULL){ +// comment[0]=buf[0]; +// if(strncmp(comment,"#",1)==0){ +// //printf("Comment!:%s\n",buf); +// } +// else{ +// ret=strtok(buf,"="); +// if(strcmp(ret,keyword)==0){ +// /*offset buf by keyword size + 1 for the "="*/ +// /* Second argument in the strncpy function is the address !!! */ +// /* Note: current version of code can only take dropType =0 or 1 */ +// strncpy(buf1, buf+strlen(keyword)+1, bufLen); +// printf("%10s: ",keyword); +// if(*dropType ==0){ +// /* Convert from char* to double */ +//// std::string str(buf1); +//// dropPara.push_back(str); +// T temp_num = std::stod(buf1) ; +// dropPara.push_back(temp_num) ; +// printf("%.3f\n",dropPara[0]); +// }else{ +// std::istringstream iss(buf1) ; +// std::string token; +// while(std::getline(iss,token,',')){ +// T temp_num = std::stod(token); +// dropPara.push_back(temp_num); +// } +// printf("%.3f,%.3f\n",dropPara[0],dropPara[1]); +// } +// rewind(input); +// return(0); +// } +// } +// } +// rewind(input); +// return(-1); +//} -template -int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,int* dropType, std::vector& dropPara); +/* Extract the droplet species and molefractions from input file using template */ +/* Generic template function */ +//template +//int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector& dropPara){ +// char buf[bufLen]; +// char buf1[bufLen]; +// char comment[1]; +// char *ret; +// T* n; +// +// while (fgets(buf,bufLen, input)!=NULL){ +// comment[0]=buf[0]; +// if(strncmp(comment,"#",1)==0){ +// //printf("Comment!:%s\n",buf); +// } +// else{ +// ret=strtok(buf,"="); +// if(strcmp(ret,keyword)==0){ +// /*offset buf by keyword size + 1 for the "="*/ +// /* Second argument in the strncpy function is the address !!! */ +// /* Note: current version of code can only take dropType =0 or 1 */ +// strncpy(buf1, buf+strlen(keyword)+1, bufLen); +// printf("%10s: ",keyword); +// if(*dropType ==0){ +// getFromString(buf1,n); +// dropPara.push_back(*n); +// }else{ +// std::istringstream iss(buf1) ; +// std::string token; +// while(std::getline(iss,token,',')){ +// T arg = std::stod(token); +// dropPara.push_back(arg); +// } +// printf("%15.6e,%15.6e\n",dropPara[0],dropPara[1]); +// } +// rewind(input); +// return(0); +// } +// } +// } +// rewind(input); +// return(-1); +//} -template<> -int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,int* dropType, std::vector& dropPara); +// +///* Specialization for string */ +//template<> +//int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector& dropPara); int parseDrop(FILE* input, const char* keyword,char dropSpec[][10],double dropMole[],const size_t bufLen); diff --git a/include/parse.hpp b/include/parse.hpp index 247ab60..52363ca 100644 --- a/include/parse.hpp +++ b/include/parse.hpp @@ -1,3 +1,5 @@ +#pragma once + template int parseNumber(FILE* input, const char* keyword, const size_t bufLen, T* n){ @@ -83,7 +85,7 @@ int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const in char buf1[bufLen]; char comment[1]; char *ret; - T* n; + T n; while (fgets(buf,bufLen, input)!=NULL){ comment[0]=buf[0]; @@ -99,8 +101,8 @@ int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const in strncpy(buf1, buf+strlen(keyword)+1, bufLen); printf("%10s: ",keyword); if(*dropType ==0){ - getFromString(buf1,n); - dropPara.push_back(*n); + getFromString(buf1,&n); + dropPara.push_back(n); }else{ std::istringstream iss(buf1) ; std::string token; @@ -108,7 +110,7 @@ int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const in T arg = std::stod(token); dropPara.push_back(arg); } - printf("%15.6e,%15.6e\n",dropPara[0],dropPara[1]); + printf("%.3f,%.3f\n",dropPara[0],dropPara[1]); } rewind(input); return(0); @@ -121,5 +123,52 @@ int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const in /* Specialization for string */ template<> -int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector& dropPara); +inline int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector& dropPara){ + char buf[bufLen]; + char buf1[bufLen]; + char comment[1]; + char *ret; + while (fgets(buf,bufLen, input)!=NULL){ + buf[strlen(buf)-1] = '\0' ; + comment[0]=buf[0]; + if(strncmp(comment,"#",1)==0){ + //printf("Comment!:%s\n",buf); + } + else{ + ret=strtok(buf,"="); + if(strcmp(ret,keyword)==0){ + /*offset buf by keyword size + 1 for the "="*/ + /* Second argument in the strncpy function is the address !!! */ + /* Note: current version of code can only take dropType =0 or 1 */ + strncpy(buf1, buf+strlen(keyword)+1, bufLen); + printf("%10s: ",keyword); + if(*dropType ==0){ + /* Convert from char* to string */ + //printf("buf1 is %s!\n",buf1) ; + std::string str; + for(int i=0;i< strlen(buf1);i++){ + if(buf1[i] != ' '){ + str += buf1[i] ; + } + } +// printf("str is :%s!\n",str.c_str()) ; + dropPara.push_back(str); + printf("%s.\n",dropPara[0].c_str()); + }else{ + std::istringstream iss(buf1) ; + std::string token; + while(std::getline(iss,token,',')){ + //std::stod(token); + dropPara.push_back(token); + } + printf("%s!,%s!\n",dropPara[0].c_str(),dropPara[1].c_str()); + } + rewind(input); + return(0); + } + } + } + rewind(input); + return(-1); +} diff --git a/include/residue.h b/include/residue.h index b4e325f..bb122d1 100644 --- a/include/residue.h +++ b/include/residue.h @@ -28,6 +28,7 @@ #include "UserData.h" #include //add the vector module +#include void REGRID(double* ydata,double* ydotdata,UserData data); @@ -67,11 +68,14 @@ inline double calc_area(double x,int* i); void updateSolution(double* y, double* ydot, const size_t nvar, const double xOld[],const double xNew[],const size_t npts); -void readInitialCondition(FILE* input, double* ydata, const size_t nvar, const size_t nr, const size_t nPts); +//void readInitialCondition(FILE* input, double* ydata, const size_t nvar, const size_t nr, const size_t nPts); + +void readInitialCondition(FILE* input, double* ydata, const size_t nvar, const size_t nr, const size_t nPts, const size_t l_nPts, double Rg); double systemMass(double* ydata, UserData data); int initializePsiGrid(double* ydata, double* psidata, UserData data); +int initializePsiEtaGrid(double* ydata, double* psidata, UserData data); int setInitialCondition(N_Vector* y, N_Vector* ydot, @@ -86,7 +90,10 @@ void getTransport(UserData data, double *rho, double *lambda, double *YV); - +void getGasMassFlux(UserData data, + double *ydata, + size_t gridPoint, + double* YV) ; int residue(double t, N_Vector y, N_Vector ydot, @@ -97,6 +104,7 @@ void trackFlameOH(N_Vector y,UserData data); void trackFlame(N_Vector y,UserData data); size_t BathGasIndex(UserData data); size_t oxidizerIndex(UserData data); +size_t specIndex(UserData data,const char *specName); inline double Qdot(double* t, double* x, @@ -123,7 +131,34 @@ void resetTolerance(UserData data, N_Vector* y,N_Vector* atolv); void getReactions(UserData data,N_Vector* y,FILE* output); void getSpecies(UserData data,N_Vector* y,FILE* output); -double getLiquidRho(double dropMole[],double temp,double pres); -double getLiquidCp(double dropMole[],double temp,double pres); -double getLiquidHv(double dropMole[],double temp,double pres); -double getLiquidMaxT(double dropMole[],double pres); \ No newline at end of file +//double getLiquidRho(double dropMole[],double temp,double pres); +//double getLiquidCp(double dropMole[],double temp,double pres); +//double getLiquidHv(double dropMole[],double temp,double pres); +//double getLiquidMaxT(double dropMole[],double pres); + +double getLiquidDensity(const double temp,const double pres, const std::vector& composition); +double getLiquidDensity(const double temp,const double pres, std::vector& composition,const std::vector& mole); + +double getLiquidCond(const double temp,const double pres, const std::vector& composition); +double getLiquidCond(const double temp,const double pres, std::vector& composition,const std::vector& mole); + +double getLiquidCpb(const double temp,const double pres, const std::vector& composition); +double getLiquidCpb(const double temp,const double pres, const std::vector& composition,const std::vector& mole); + +std::vector getLiquidCp(const double temp, const double pres, const std::vector &composition); +double getGasCond(UserData data, double *ydata, size_t gridPoint); +std::vector getLiquidVH(const double pres,const int dropType); + +void mass2mole(const std::vector& mass,std::vector& mole, UserData data); + +double getLiquidmassdiff(UserData data, double* ydata, size_t gridPoint,const double temp); +std::vector getLiquidmassvec(UserData data,double* ydata,int gridPoint); +std::vector getLiquidmolevec(UserData data,double* ydata,int gridPoint); +std::vector components(int dropType); + +std::vector getVapPressure(UserData data, double* ydata,int gridPoint,const std::vector mole_); + +double dropletmass(UserData data,double* ydata); + +void printIddata(UserData data, double* iddata); +void printPsidata(UserData data,double* psidata); diff --git a/include/timing.hpp b/include/timing.hpp index e07e3eb..18a8d9b 100644 --- a/include/timing.hpp +++ b/include/timing.hpp @@ -39,6 +39,7 @@ double get_wall_time(){ } return (double)time.tv_sec + (double)time.tv_usec * .000001; } + double get_cpu_time(){ return (double)clock() / CLOCKS_PER_SEC; } diff --git a/lagrangianCombustion2 b/lagrangianCombustion2 deleted file mode 100755 index 78125e7e9f047b8ed7f1cc118d3349980b1a33b0..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 264040 zcmeFa349bq`aa$PA`#IE3K~xW1Vt3clL-WsH4-9> z<7jj}&{a3y=z3&bRAfbiB8PYc+*OoS;@u-65j^nN<^Q}@)jidn83L^C?)U%swT9{U zsj9c$dh4yX&hEa(<{aN6CZ?w%uAa(;N(}CscXJ?1;42U4QIsqtLpcWj4ph!ijzV}Z 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zhSNj1{D2Lv^0(XIiXC&xRcyh0jLW~HUV;xt@_GEJ?^b;61(@PpV#@#17fI;;7nz~5 Yt;~?wcyP*p>AMp8F~ulnvOQ}558-1PF#rGn diff --git a/macros.h b/macros.h deleted file mode 100644 index bcfbc8c..0000000 --- a/macros.h +++ /dev/null @@ -1,80 +0,0 @@ -#ifndef MACRO_DEF -#define MACRO_DEF -//#define SUNDIALS_DOUBLE_PRECISION 1 -//#define SUNDIALS_SINGLE_PRECISION 1 - -#define ZERO RCONST(0.0) -#define HALF RCONST(0.5) -#define ONE RCONST(1.0) -#define TWO RCONST(2.0) -#define THREE RCONST(3.0) -#define FOUR RCONST(4.0) -#define TEN RCONST(10.0) - -/* In order to keep begin the index numbers from 1 instead of 0, we define - * macros here. Also, we define macros to ease referencing various variables in - * the sundials nvector. - */ -#define WORK(i) WORK[i-1] -#define XNEW(i) XNEW[i-1] - -#define psi(i) psidata[i-1] - -#define T(i) ydata[((i-1)*data->nvar)+data->nt] -#define Y(i,k) ydata[((i-1)*data->nvar)+data->ny+k-1] -#define R(i) ydata[((i-1)*data->nvar)+data->nr] -#define P(i) ydata[((i-1)*data->nvar)+data->np] -#define Mdot(i) ydata[((i-1)*data->nvar)+data->nm] - -#define Tdot(i) ydotdata[((i-1)*data->nvar)+data->nt] -#define Ydot(i,k) ydotdata[((i-1)*data->nvar)+data->ny+k-1] -#define Rdot(i) ydotdata[((i-1)*data->nvar)+data->nr] -#define Pdot(i) ydotdata[((i-1)*data->nvar)+data->np] -#define Mdotdot(i) ydotdata[((i-1)*data->nvar)+data->nm] - -#define Tres(i) resdata[((i-1)*data->nvar)+data->nt] -#define Yres(i,k) resdata[((i-1)*data->nvar)+data->ny+k-1] -#define Rres(i) resdata[((i-1)*data->nvar)+data->nr] -#define Pres(i) resdata[((i-1)*data->nvar)+data->np] -#define Mdotres(i) resdata[((i-1)*data->nvar)+data->nm] - -#define Tid(i) iddata[((i-1)*data->nvar)+data->nt] -#define Yid(i,k) iddata[((i-1)*data->nvar)+data->ny+k-1] -#define Rid(i) iddata[((i-1)*data->nvar)+data->nr] -#define Pid(i) iddata[((i-1)*data->nvar)+data->np] -#define Mdotid(i) iddata[((i-1)*data->nvar)+data->nm] - -#define Yav(i) Yav[i-1] -#define YAvg(i) YAvg[i-1] -#define YVmhalf(i) YVmhalf[i-1] -#define YVphalf(i) YVphalf[i-1] -#define X(i) X[i-1] -#define Xp(i) Xp[i-1] -#define Xgradhalf(i) Xgradhalf[i-1] -#define XLeft(i) XLeft[i-1] -#define XRight(i) XRight[i-1] -#define gradX(i) gradX[i-1] -#define wdot(i) wdot[i-1] -#define enthalpy(i) enthalpy[i-1] -#define energy(i) energy[i-1] -#define Cp(i) Cp[i-1] - -#define atolT(i) atolvdata[((i-1)*data->nvar)+data->nt] -#define atolY(i,k) atolvdata[((i-1)*data->nvar)+data->ny+k-1] -#define atolR(i) atolvdata[((i-1)*data->nvar)+data->nr] -#define atolP(i) atolvdata[((i-1)*data->nvar)+data->np] -#define atolMdot(i) atolvdata[((i-1)*data->nvar)+data->nm] - - -#define constraintsY(i,k) constraintsdata[((i-1)*data->nvar)+data->ny+k-1] -#define constraintsR(i) constraintsdata[((i-1)*data->nvar)+data->nr] - -/*Following marcos are defined to calculate the characteristic time-scale */ -#define wdot_mole(i) wdot_mole[i-1] -#define wdot_mass(i) wdot_mass[i-1] -#define MW(i) MW[i-1] -#define time_scale(i,k) time_scale[(i-1)*data->nsp+k-1] -#define concentra(i) concentra[i-1] - - -#endif diff --git a/main.cpp b/main.cpp deleted file mode 100644 index ab0e15f..0000000 --- a/main.cpp +++ /dev/null @@ -1,491 +0,0 @@ -/* - _____ ___ ____ ____ -|_ _/ _ \| _ \ / ___| - | || | | | |_) | | - | || |_| | _ <| |___ - |_| \___/|_| \_\\____| - -*/ - -#include "UserData.h" -#include "solution.h" -#include "residue.h" -#include "macros.h" -#include "timing.h" - -#include -#include -#include -#include -//#include - -static int check_flag(void *flagvalue, - const char *funcname, - int opt); - -void freeAtLast(void* mem, N_Vector *y, - N_Vector *ydot, - N_Vector *res, - N_Vector *id, - N_Vector *atolv, - N_Vector *constraints,UserData data); - -int main(){ - - // Read input file specifying the details of the case and store them - FILE *input;input=fopen("input.dat","r"); - UserData data;data=NULL;data=allocateUserData(input); - fclose(input); - data->clockStart=get_wall_time(); - - -// /**************** TEST THE xOld *******************/ -// double* ptr1 = data->grid->xOld ; -// printf("After allocateUserData in main.cpp,Start print the first 5 elements of the xOld array : \n"); -// printf("1st:%.6f, 2nd:%.6f, 3rd:%.6f, 4th:%.6f, 5th:%.6f.\n",ptr1[0],ptr1[1],ptr1[2],ptr1[3],ptr1[4]); - - if(data==NULL){ - printf("check input file!\n"); - freeUserData(data); - return(-1); - } - - // Allocate solution variables - long int ier,mu,ml,count,netf,ncfn,njevals,nrevals; - realtype tNow,*atolvdata,*constraintsdata,finalTime,dtMax,tolsfac; - - - N_Vector y,ydot,id,res,atolv,constraints; - y=ydot=id=res=atolv=constraints=NULL; - ier=allocateSolution(data->neq,data->nThreads,&y,&ydot,&id,&res,&atolv,&constraints); - ier=setAlgebraicVariables(&id,data); - - -// /**************** TEST THE xOld *******************/ -// double* ptr2 = data->grid->xOld ; -// printf("Before setInitialCondition in main.cpp,Start print the first 5 elements of the xOld array : \n"); -// printf("1st:%.6f, 2nd:%.6f, 3rd:%.6f, 4th:%.6f, 5th:%.6f.\n",ptr2[0],ptr2[1],ptr2[2],ptr2[3],ptr2[4]); - - ier=setInitialCondition(&y,&ydot,data); - if(ier==-1)return(-1); - tNow=data->tNow; - finalTime=data->finalTime; - //TODO: dtMax should be a user input - dtMax = 1e-4; - - double* ydata; - double* ydotdata; - ydata = N_VGetArrayPointer_OpenMP(y); - ydotdata = N_VGetArrayPointer_OpenMP(ydot); - ////////// DEBUG /////////////////// - //double* resdata; - //double* iddata; - //resdata = N_VGetArrayPointer_OpenMP(res); - //iddata = N_VGetArrayPointer_OpenMP(id); - /////////////////////////////////// - - void *mem;mem=NULL;mem = IDACreate(); - ier = IDASetUserData(mem, data); - ier = IDASetId(mem, id); - ier = IDAInit(mem, residue, tNow, y, ydot); - - // Atol array - atolvdata = N_VGetArrayPointer_OpenMP(atolv); - for (size_t i = 1; i <=data->npts; i++) { - atolT(i) = data->temperatureTolerance; - for (size_t k = 1; k <=data->nsp; k++) { - if(k!=data->k_bath){ - atolY(i,k) = data->massFractionTolerance; - } - else{ - atolY(i,k) = data->bathGasTolerance; - } - - } - atolR(i) = data->radiusTolerance; - atolP(i) = data->pressureTolerance; - atolMdot(i) = data->MdotTolerance; - } - ier = IDASVtolerances(mem, data->relativeTolerance, atolv); - - mu = 2*data->nvar; ml = mu; - SUNMatrix A; A=NULL; - A=SUNBandMatrix(data->neq,mu,ml,mu+ml); - SUNLinearSolver LS; LS=NULL; - //LS=SUNBandLinearSolver(y,A); - LS=SUNLapackBand(y,A); - ier=IDADlsSetLinearSolver(mem,LS,A); - //ier = IDABand(mem, data->neq, mu, ml); - - constraintsdata = N_VGetArrayPointer_OpenMP(constraints); - if(data->setConstraints){ - for (size_t i = 1; i <=data->npts; i++) { - for (size_t k = 1; k <=data->nsp; k++) { - constraintsY(i,k) = ONE; - } - } - ier=IDASetConstraints(mem, constraints); - } - - if(!data->quasiSteady){ - constraintsR(1) = ONE; - ier=IDASetConstraints(mem, constraints); - } - - ier = IDASetSuppressAlg(mem, data->suppressAlg); - if(check_flag(&ier, "IDASetSuppressAlg", 1)) return(1); - - //ier= IDASetMaxNumStepsIC(mem, 1); - //ier= IDASetMaxNumJacsIC(mem,8); - //ier= IDASetMaxNumItersIC(mem,100); - //ier= IDASetMaxBacksIC(mem,2000); - //ier = IDASetLineSearchOffIC(mem,SUNTRUE); - - //////// DEBUG /////////// - //if(data->dryRun){ - // ier = residue(tNow,y, ydot, res, data); - // for(size_t k=0; k < data->nvar*data->npts; k++){ - // printf("%i: %15.6e\n",k,resdata[k]); - // } - // for(size_t k=0; k < data->nvar*data->npts; k++){ - // if(iddata[k] == 1){ - // ydotdata[k] = -resdata[k]; - // } - // } - // ier = residue(tNow,y, ydot, res, data); - // for(size_t k=0; k < data->nvar*data->npts; k++){ - // printf("%i: %15.6e\n",k,resdata[k]); - // } - //} - //for(size_t k=0; k < data->neq; k++){ - // if(iddata[k] == 1){ - // ydotdata[k] = -resdata[k]; - // } - //} - ////////////////////////// - - if(!data->dryRun){ - printf("Calculating Initial Conditions:\n"); - printf("Cross your fingers...\n"); - - ier = IDACalcIC(mem, IDA_YA_YDP_INIT, 1e-5*finalTime); - - //If at first IDACalcIC doesn't succeed, try, try, try again: - for (int i = 0; i < 10; i++) { - ier = IDACalcIC(mem, IDA_YA_YDP_INIT, (1e-01+pow(10,i)*finalTime)); - - /************* Print the #of iterations ************/ - //printf("This the %dth try of calculating initial conditions. \n",i); - - if(ier==0){ - break; - } - } - - //...or else cry again :( - if(check_flag(&ier, "IDACalcIC", 1)){ - freeAtLast(mem,&y,&ydot,&res,&id,&atolv,&constraints,data); - return(-1); - }else{ - printf("Initial (Consistent) Conditions Calculated!\n"); - } - ier = IDASetInitStep(mem,1e-12); - } - - printSpaceTimeHeader(data); - printGlobalHeader(data); - printTimescaleHeader(data); - printSpaceTimeOutput(tNow, &y, data->output, data); - printSpaceTimeOutput(tNow, &y, data->gridOutput, data); - -// getTimescale(data,&y) ; -// printTimescaleOutput(tNow, &y, data->timescaleOutput,data); - - - if(!data->dryRun){ - count=0; - double dt=1e-08; - double t1=0.0e0; - double xOld=0.0e0; - double x=0.0e0; - double dx=0.0e0; - double dxMin=1.0e0; - double dxRatio=dx/dxMin; - int move=0; - int kcur=0; - int RGCOUNT=0; - size_t ii=0; - if(data->adaptiveGrid){ - dxMin=data->grid->leastMove; - xOld=maxCurvPosition(ydata, data->nt, data->nvar, - data->grid->x, data->npts); - //xOld=isothermPosition(ydata, data->isotherm, data->nt, - // data->nvar, data->grid->x, data->npts); - } - while (tNow<=finalTime && R(1)>100e-9) { - t1=tNow; - - /*Floor small value to zero*/ - floorSmallValue(data, &y); - - - if(data->quasiSteady){ - ier = IDASolve(mem, finalTime, &tNow, y, ydot, IDA_ONE_STEP); - }else{ - /*This prevents the solver from taking a step so large that - *the droplet radius becomes negative. - *TODO:Try adding the constraint that the droplet radius must - * be a positive number*/ - ier = IDASolve(mem, tNow+dtMax, &tNow, y, ydot, IDA_ONE_STEP); - //ier = IDASolve(mem, tNow+dtMax, &tNow, y, ydot, IDA_NORMAL); - } - - if(check_flag(&ier, "IDASolve", 1)){ - freeAtLast(mem,&y,&ydot,&res,&id,&atolv,&constraints,data); - return(-1); - } - dt=tNow-t1; - ier = IDAGetCurrentOrder(mem, &kcur); - - /******** Print the max Temperature *********/ - double maxT = 0.00; - maxT = maxTemperature(ydata,data->nt,data->nvar,data->npts); - printf("Maximum temperature is : %.3f[K] \n",maxT); - - if(data->adaptiveGrid==1 && data->moveGrid==1){ - x=maxCurvPosition(ydata, data->nt, data->nvar, - data->grid->x, data->npts); - //x=isothermPosition(ydata, data->isotherm, data->nt, - // data->nvar, data->grid->x, data->npts); - - //x=maxGradPosition(ydata, data->nt, data->nvar, - // data->grid->x, data->npts); - dx=x-xOld; - - if(dx*dxMin>0.0e0){ - move=1; - }else{ - move=-1; - } - - //if(fabs(dx)>=dxMin && x+(double)(move)*0.5e0*dxMin<=1.0e0){ - dxRatio=fabs(dx/dxMin); - - /************ Print xOld, x,dx,dxMin,dxRatio ******************/ - printf("xOld = %.6f, x = %.6f,",xOld,x); - printf("dx = %.6f, dxMin = %.6f, dxRatio = %.3f\n",dx,dxMin,dxRatio); - - if(dxRatio>=1.0e0 && dxRatio<=2.0e0){ - printf("Regridding!\n"); - - data->regrid=1; - printSpaceTimeOutput(tNow, &y, data->gridOutput, data); - - ier=reGrid(data->grid, x+(double)(move)*0.5e0*dxMin); - if(ier==-1){ - freeAtLast(mem,&y,&ydot,&res,&id,&atolv,&constraints,data); - return(-1); - } - - updateSolution(ydata, ydotdata, data->nvar, - data->grid->xOld,data->grid->x,data->npts); - storeGrid(data->grid->x,data->grid->xOld,data->npts); - xOld=x; - - printf("Regrid Complete! Restarting Problem at %15.6e s\n",tNow); - ier = IDAReInit(mem, tNow, y, ydot); - if(check_flag(&ier, "IDAReInit", 1)){ - freeAtLast(mem,&y,&ydot,&res,&id,&atolv,&constraints,data); - return(-1); - } - ier = IDASetInitStep(mem,1e-01*dt); - printf("Reinitialized! Calculating Initial Conditions:\n"); - printf("Cross your fingers...\n"); - ier = IDACalcIC(mem, IDA_YA_YDP_INIT, tNow+1e-01*dt); - if(check_flag(&ier, "IDACalcIC", 1)){ - ier = IDACalcIC(mem, IDA_YA_YDP_INIT, tNow+1e+01*dt); - } - //Every once in a while, for reasons - //that befuddle this mathematically - //lesser author, IDACalcIC fails. Here, - //I desperately try to make it converge - //again by sampling increasingly larger - //time-steps: - for (int i = 0; i < 10; i++) { - ier = IDACalcIC(mem, IDA_YA_YDP_INIT, tNow+(1e-01+pow(10,i)*dt)); - if(ier==0){ - break; - } - } - //Failure :( Back to the drawing board: - if(check_flag(&ier, "IDACalcIC", 1)){ - freeAtLast(mem,&y,&ydot,&res,&id,&atolv,&constraints,data); - return(-1); - } - printf("Initial (Consistent) Conditions Calculated!\n"); - printf("------------------------------------------\n\n"); - if(data->writeEveryRegrid){ - printSpaceTimeOutput(tNow, &y, data->output, data); - FILE* fp; - fp=fopen("restart.bin","w"); - writeRestart(tNow, &y, &ydot, fp, data); - fclose(fp); - } - - } - } - - /*reset the tolerance after ignition*/ - //resetTolerance(data,&y,&atolv); - - /*regrid and update the solution based on R,re-initialize the problem*/ - /*For the time being,we only allow TORC to REGRID once for each run*/ - - if(data->JJRG ==1 && (maxT >= data->initialTemperature+data->deltaT)){ - if(RGCOUNT<1){ - RGCOUNT = RGCOUNT +1; - REGRID(ydata,ydotdata,data); - initializePsiGrid(ydata,data->uniformGrid,data); - printf("REGRID Complete!Restarting Problem at %15.6e s\n",tNow); - ier = IDAReInit(mem,tNow,y,ydot); - - if(check_flag(&ier,"IDAReInit",1)){ - freeAtLast(mem,&y,&ydot,&res,&id,&atolv,&constraints,data); - return(-1); - } - - ier= IDASetInitStep(mem,1e-01*dt); - //ier= IDASetInitStep(mem,0.0); - printf("Reinitialized!Calculating Initial Conditions:\n"); - printf("Cross your fingers...\n"); - ier = IDACalcIC(mem, IDA_YA_YDP_INIT, tNow+1e-01*dt); - if(check_flag(&ier, "IDACalcIC", 1)){ - ier = IDACalcIC(mem, IDA_YA_YDP_INIT, tNow+1e+01*dt); - } - //Every once in a while, for reasons - //that befuddle this mathematically - //lesser author, IDACalcIC fails. Here, - //I desperately try to make it converge - //again by sampling increasingly larger - //time-steps: - for (int i = 0; i < 10; i++) { - ier = IDACalcIC(mem, IDA_YA_YDP_INIT, tNow+(1e-01+pow(10,i)*dt)); - if(ier==0){ - break; - } - } - //Failure :( Back to the drawing board: - if(check_flag(&ier, "IDACalcIC", 1)){ - freeAtLast(mem,&y,&ydot,&res,&id,&atolv,&constraints,data); - return(-1); - } - printf("Initial (Consistent) Conditions Calculated!\n"); - printf("------------------------------------------\n\n"); - - } - } - - /*Floor small value to zero*/ - floorSmallValue(data, &y); - - if(count%data->nSaves==0 && !data->writeEveryRegrid){ - printSpaceTimeOutput(tNow, &y, data->output, data); - //if(data->writeRates){ - // printSpaceTimeRates(tNow, ydot, data); - //} - } - - /*Get and Print Rxns Rate of Progress and Specie Rate of Production data*/ - /*Following code snippet will be executed only once*/ - if(ii==0 && maxT >=(data->initialTemperature+data->deltaT)){ - getReactions(data,&y,data->rxnROPOutput); - getSpecies(data,&y,data->spROPOutput); - ii++; - } -// getTimescale(data,&y); -// if(count%data->nSaves==0){ -// printTimescaleOutput(tNow,&y, data->timescaleOutput,data); -// //printSpaceTimeOutput(tNow, &y, data->output, data); -// //if(data->writeRates){ -// // printSpaceTimeRates(tNow, ydot, data); -// //} -// } - - /*Print global variables only if time-step is of high order!*/ - if(data->nTimeSteps==0){ - data->flamePosition[0]=0.0e0; - data->flamePosition[1]=0.0e0; - data->flameTime[0]=tNow; - data->flameTime[1]=tNow; - } - - ier = IDAGetNumErrTestFails(mem, &netf); - ier = IDAGetNumNonlinSolvConvFails(mem, &ncfn); - ier = IDADlsGetNumJacEvals(mem, &njevals); - ier = IDADlsGetNumResEvals(mem, &nrevals); - printf("etf = %ld ," - "nlsf= %ld ," - "J=%ld ," - "R=%ld ," - "o=%d ,",netf, ncfn, njevals, nrevals, kcur); - printf("Time=%15.6e s,",tNow); - printf("dt=%15.6e s,",dt); - printf("frac: %15.6e\n",dxRatio); - count++; - data->nTimeSteps=count; - } - } - - SUNLinSolFree(LS); - SUNMatDestroy(A); - freeAtLast(mem,&y,&ydot,&res,&id,&atolv,&constraints,data); - - return(0); -} - -void freeAtLast(void* mem, - N_Vector *y, - N_Vector *ydot, - N_Vector *res, - N_Vector *id, - N_Vector *atolv, - N_Vector *constraints,UserData data){ - - IDAFree(&mem); - freeSolution(y,ydot,res,id,atolv,constraints); - freeUserData(data); -} - -static int check_flag(void *flagvalue, const char *funcname, int opt) -{ - int *errflag; - - /* Check if SUNDIALS function returned NULL pointer - no memory allocated */ - if (opt == 0 && flagvalue == NULL) { - fprintf(stderr, - "\nSUNDIALS_ERROR: %s() failed - returned NULL pointer\n\n", - funcname); - return(1); - } - - /* Check if flag < 0 */ - else if (opt == 1) { - errflag = (int *) flagvalue; - if (*errflag < 0) { - fprintf(stderr, - "\nSUNDIALS_ERROR: %s() failed with flag = %d\n\n", - funcname, *errflag); - return(1); - } - } - - /* Check if function returned NULL pointer - no memory allocated */ - else if (opt == 2 && flagvalue == NULL) { - fprintf(stderr, - "\nMEMORY_ERROR: %s() failed - returned NULL pointer\n\n", - funcname); - return(1); - } - - return(0); -} diff --git a/main.d b/main.d deleted file mode 100644 index d585097..0000000 --- a/main.d +++ /dev/null @@ -1,77 +0,0 @@ -main.o: main.cpp UserData.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/IdealGasMix.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/IdealGasPhase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/ThermoPhase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/Phase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ctexceptions.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/fmt.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ct_defs.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/config.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/format.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/core.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/format-inl.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/format.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/printf.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/ostream.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/ostream.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/Elements.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ct_defs.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/Species.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/AnyMap.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/global.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/AnyMap.inl.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ValueCache.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/MultiSpeciesThermo.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/SpeciesThermoInterpType.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/speciesThermoTypes.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/GasKinetics.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/BulkKinetics.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/Kinetics.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/ThermoPhase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/StoichManager.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/stringUtils.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/Reaction.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/utilities.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/global.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/RxnRates.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/reaction_defs.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/Falloff.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/RateCoeffMgr.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/RxnRates.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/ThirdBodyCalc.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/FalloffMgr.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/reaction_defs.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/FalloffFactory.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/FactoryBase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/Reaction.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/importKinetics.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/stringUtils.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/TransportFactory.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/TransportBase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/LiquidTransportParams.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/TransportParams.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/numerics/DenseMatrix.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/Array.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/utilities.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/LiquidTranInteraction.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/LiquidTransportData.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/LTPspecies.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/TransportData.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/xml.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ctexceptions.h \ - gridRoutines.h parse.h parse.hpp solution.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_types.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_config.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/nvector/nvector_openmp.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_nvector.h \ - residue.h macros.h timing.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/ida/ida.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/ida/ida_direct.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_direct.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_matrix.h \ - 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(const char* buf, int* n){ - *n=atoi(buf); - printf("%d\n",*n); -} - -void getFromString (const char* buf, size_t* n){ - *n=(size_t)(atoi(buf)); - printf("%lu\n",*n); -} - -void getFromString (const char* buf, double* n){ - *n=(double)(atof(buf)); - printf("%15.6e\n",*n); -} - -void getFromString (const char* buf, char* n){ - sscanf(buf,"%s",n); - printf("%s\n",n); -} - -/*Extract droplet species and mole fractions*/ -int parseDrop(FILE* input, const char* keyword,char dropSpec[][10],double dropMole[],const size_t bufLen){ - char buf[bufLen]; - char buf1[bufLen]; - char comment[1]; - char *ret; - while (fgets(buf,bufLen, input)!=NULL){ - comment[0]=buf[0]; - if(strncmp(comment,"#",1)==0){ - } - else{ - strcpy(buf1,buf); - ret=strtok(buf,"="); - //DEBUG - //printf("Current KEYWORD in input: %20s \n",ret); - if(strcmp(ret,keyword)==0){ - char* modifiedFuel = NULL; - char* equalSign = strstr(buf1,"="); - if(equalSign!= NULL){ - modifiedFuel = new char [strlen(equalSign)+1]; - strcpy(modifiedFuel,equalSign+1); - //DEBUG - //printf("modifiedFuel:%20s \n",modifiedFuel); - char* token = strtok(modifiedFuel,","); - int index = 0 ; - char* list[2]; - while(token!= NULL){ - //DEBUG - //printf("TOKEN :%20s \n",token); - list[index] = token; - token = strtok(NULL,","); - index++; - } - //for (int i=0;i<2;i++){ - // printf("%20s",list[i]); - //} - for(int i=0;i<2;i++){ - char* name= strtok(list[i],":"); - char* value = strtok(NULL,":"); - //DEBUG - // printf("Name:%10s,Value:%10s \n",name,value); - strcpy(dropSpec[i],name); - dropMole[i]=std::stod(value); - // printf("In the dropArray,Name:%10s,Value:%.3f\n",dropSpec[i],dropMole[i]); - } - delete[] modifiedFuel; - } - printf("%10s:%10s:%.3f,%10s:%.3f\n",keyword,dropSpec[0],dropMole[0],dropSpec[1],dropMole[1]); - //printf("IF statement is execuated. \n"); - rewind(input); - //delete[] modifiedFuel; - return(0); - } - } - } - rewind(input); - return(-1); -} diff --git a/parse.d b/parse.d deleted file mode 100644 index 7abe434..0000000 --- a/parse.d +++ /dev/null @@ -1 +0,0 @@ -parse.o: parse.cpp parse.h parse.hpp diff --git a/parse.h b/parse.h deleted file mode 100644 index 894bd12..0000000 --- a/parse.h +++ /dev/null @@ -1,36 +0,0 @@ -#ifndef PRINT_DEF -#define PRINT_DEF -#include //for strings -#include //for printf,scanf -#include //for atoi, atof -#include -#include -#include -#include -#endif - -#ifndef PARSE_DEF -#define PARSE_DEF -#define MAXBUFLEN 200 - -void getFromString (const char* buf, int* n); -void getFromString (const char* buf, size_t* n); -void getFromString (const char* buf, double* n); -void getFromString (const char* buf, char* n); - -int parseString(FILE* input, const char* keyword, const size_t bufLen, char* n); - -template -int parseNumber(FILE* input, const char* keyword, const size_t bufLen, T* n); - -template -int parseArray(FILE* input, const char* keyword, const size_t bufLen, - const size_t arrLen, T y[]); - -int parseDrop(FILE* input, const char* keyword,char dropSpec[][10],double dropMole[],const size_t bufLen); - -#include "parse.hpp" - -#endif - - diff --git a/parse.hpp b/parse.hpp deleted file mode 100644 index 6c10a9a..0000000 --- a/parse.hpp +++ /dev/null @@ -1,75 +0,0 @@ -template -int parseNumber(FILE* input, const char* keyword, const size_t bufLen, T* n){ - - char buf[bufLen]; - char buf1[bufLen]; - char comment[1]; - char *ret; - - while (fgets(buf,bufLen, input)!=NULL){ - comment[0]=buf[0]; - if(strncmp(comment,"#",1)==0){ - //printf("Comment!:%s\n",buf); - } - else{ - ret=strtok(buf,"="); - if(strcmp(ret,keyword)==0){ - /*offset buf by keyword size + 1 for the "="*/ - strncpy (buf1, buf+strlen(keyword)+1, bufLen); - printf("%30s: ",keyword); - getFromString(buf1,n); - rewind(input); - return(0); - } - } - } - rewind(input); - return(-1); -} - -template -int parseArray(FILE* input, const char* keyword, const size_t bufLen, - const size_t arrLen, T y[]){ - - char buf[bufLen]; - char buf1[bufLen]; - char comment[1]; - char *ret; - - while (fgets(buf,bufLen, input)!=NULL){ - comment[0]=buf[0]; - if(strncmp(comment,"#",1)==0){ - //printf("Comment!:%s\n",buf); - } - else{ - ret=strtok(buf,"="); - - if(strcmp(ret,keyword)==0){ - /*offset buf by keyword size + 1 for the "="*/ - strncpy (buf1, buf+strlen(keyword)+1, bufLen); - printf("%30s:\n",keyword); - ret=strtok(buf1,","); - size_t j=0; - while(ret!=NULL){ - if(jQZfA|bj= zTQi|VD|@!=q-!Q=KQ&V3V*}4pm0$XwHQ?0pC8$ayRrx%ruYScOm(!Ztp2DJ)8u2Of zhrXJsBqsd{nQf&%;Puv<4@9=bHn$~dJXKjwRep1^U)h|CrsoTbOVM5}uIcCEv3M+|Ct{uPvsDrmg1Uz>u!J7opwLoF zsI{@Keudxc7_$?uhv+nPUsKDI@a?90HsR|5V`<0W`ixEA7#Pbb46bi-(^mpxIf;RN z&%zU~57QvQChel18$rHE;0Y5&_!lG*t`sB@+8u$hf5^W-Vu^T+C;j z@_b=-^r|^JPsVV1q`xn1j0_EB2FHxCzW(%}LAFzNiVIZYI42jJnh(Y^)!dn2uSte6 zZx_wpUc#IO?ERg-1Oc=Pdks4gRPGf9v5#J$0gr<2~_+$UX>{ew4qBskB0jAt&xZ5FT_yPCdq~G8S5LIr|bDk~K+-bhfxu_ZE$1AeF{BMa*))$>* z2W;sRi3_WMgaD-_PxKY$VtYfof?z=GUB$dTj5<9kANQnJWdDWTWFzSOzNo*LDHVwG zL$2h@`C%FV+DKVd>vt$8zWM$9`15h6_|J|Jttt2k6OZ_}1^-_``5mgE=RCPE{rUd@ DLo_Bw diff --git a/residue.cpp b/residue.cpp deleted file mode 100644 index 724caec..0000000 --- a/residue.cpp +++ /dev/null @@ -1,1983 +0,0 @@ -#ifndef GSL_DEF -#define GSL_DEF -#include -#include -#endif -#include "residue.h" -#include "macros.h" -#include -#include -#include "timing.hpp" - -void REGRID(double* ydata,double* ydotdata,UserData data){ - size_t nPts = data->npts; - size_t nvar = data->nvar; - double WORK[nPts],XNEW[nPts],XOLD[nPts]; - double P,R,R0,R1,R2,TV1,TV2,XLEN,B1,B2; - double DX,DDX; - double DETA,ETAJ,DEL; - size_t ISTART; - P = data->PCAD; - R = data->RGTC; - R0 =1.0 - P; - R1 =P*R/(R+1.0); - R2 =P - R1 ; - TV1 = 0.0; - TV2 = 0.0; - - for(size_t i=2;i<=nPts;i++){ - TV1 = TV1 + fabs(T(i)-T(i-1)); - } - - for(size_t i=2;i<=nPts-1;i++){ - TV2 = TV2 + fabs( (T(i+1)-T(i))/(R(i+1)-R(i)) - (T(i)-T(i-1))/(R(i)-R(i-1)) ); - } - - XLEN = R(nPts) - R(1); - B1 = R1* XLEN/ ( (1.0-P)*TV1); - B2 = R2* XLEN/ ( (1.0-P)*TV2); - - //Compute partial sum of weight function - WORK(1) =0.0; - DX = 0.0; - for(size_t i=2;i<=nPts-1;i++){ - DX = R(i) - R(i-1) ; - WORK(i) = DX + B1*fabs(T(i)-T(i-1)) + WORK(i-1)+B2*fabs( (T(i+1)-T(i))/(R(i+1)-R(i)) - (T(i)-T(i-1))/(R(i)-R(i-1)) ); - } - - DDX = R(nPts) - R(nPts-1); - WORK(nPts) = WORK(nPts-1) +DDX ; - - for(size_t i=2;i<=nPts;i++){ - WORK(i) = WORK(i)/WORK(nPts); - } - - XNEW(1)=R(1); - XNEW(nPts)=R(nPts); - ISTART =2; - //double DETA; - DETA = 1.0/(nPts-1) ; - - //Fill new grid XNEW[nPts],duplicate from PREMIX REGRID SUBROUTINE - for(size_t j=2;j<=nPts-1;j++){ - ETAJ= (j-1)*DETA; - - for(size_t i=ISTART;i<=nPts;i++){ - if(ETAJ <= WORK(i)){ - DEL = (ETAJ-WORK(i-1))/(WORK(i)-WORK(i-1)) ; - XNEW(j)=R(i-1)+(R(i)-R(i-1))*DEL; - break; - }else{ - ISTART =i; - } - - } - } - - //Interpolate solution based on XNEW[]&XOLD[] - for(size_t i=1;i<=nPts;i++){ - XOLD[i-1]=R(i); - } - - INTERPO(ydata,ydotdata,nvar,nPts,XNEW,XOLD); -} - - -void INTERPO(double* y,double* ydot,const size_t nvar,size_t nPts,const double XNEW[], const double XOLD[]){ - double ytemp[nPts],ydottemp[nPts] ; - - gsl_interp_accel* acc; - gsl_spline* spline; - acc = gsl_interp_accel_alloc(); - spline = gsl_spline_alloc(gsl_interp_steffen,nPts); - - gsl_interp_accel* accdot; - gsl_spline* splinedot; - accdot = gsl_interp_accel_alloc(); - splinedot = gsl_spline_alloc(gsl_interp_steffen,nPts); - - for(size_t j=0;j maxT){ - maxT = TempT ; - pos = x[i-1]; - } - } - return(pos); -} - -double maxTemperature(const double* y,const size_t nt,const size_t nvar ,size_t nPts){ - double maxT = 0.0e0; - double TempT = 0.0e0; - //int index = 0 ; - for (size_t i=1;i<=nPts;i++){ - TempT = y[(i-1)*nvar+nt] ; - if(TempT > maxT){ - maxT = TempT ; - } - } - return(maxT); -} -//Index here is 1-based -int maxTemperatureIndex(const double* y,const size_t nt,const size_t nvar ,size_t nPts){ - double maxT = 0.0e0; - double TempT = 0.0e0; - int index = 0 ; - for (size_t i=1;i<=nPts;i++){ - TempT = y[(i-1)*nvar+nt] ; - if(TempT > maxT){ - maxT = TempT ; - index = i; - } - } - return(index); -} - -double maxCurvPositionR(const double* y, const size_t nt, - const size_t nvar, const size_t nr, size_t nPts){ - double maxCurvT=0.0e0; - double gradTp=0.0e0; - double gradTm=0.0e0; - double curvT=0.0e0; - double dx=0.0e0; - double dr=0.0e0; - double pos=0.0e0; - size_t j,jm,jp; - size_t r,rp,rm; - for (size_t i = 1; i =maxCurvT) { - maxCurvT=curvT; - pos=y[r]; - } - } - return(pos); -} - -int maxCurvIndexR(const double* y, const size_t nt, - const size_t nvar, const size_t nr, size_t nPts){ - double maxCurvT=0.0e0; - double gradTp=0.0e0; - double gradTm=0.0e0; - double curvT=0.0e0; - double dx=0.0e0; - double dr=0.0e0; - int pos=0; - size_t j,jm,jp; - size_t r,rm,rp; - for (size_t i = 1; i =maxCurvT) { - maxCurvT=curvT; - pos=i; - } - } - return(pos); -} - -double maxGradPosition(const double* y, const size_t nt, - const size_t nvar, const double* x, size_t nPts){ - double maxGradT=0.0e0; - double gradT=0.0e0; - double pos=0.0e0; - size_t j,jm; - for (size_t i = 1; i =maxGradT) { - maxGradT=gradT; - pos=x[i]; - } - } - return(pos); -} - -int maxGradIndex(const double* y, const size_t nt, - const size_t nvar, const double* x, size_t nPts){ - double maxGradT=0.0e0; - double gradT=0.0e0; - int pos=0; - size_t j,jm; - for (size_t i = 1; i =maxGradT) { - maxGradT=gradT; - pos=i; - } - } - return(pos); -} - -double maxCurvPosition(const double* y, const size_t nt, - const size_t nvar, const double* x, size_t nPts){ - double maxCurvT=0.0e0; - double gradTp=0.0e0; - double gradTm=0.0e0; - double curvT=0.0e0; - double dx=0.0e0; - double pos=0.0e0; - size_t j,jm,jp; - for (size_t i = 1; i =maxCurvT) { - maxCurvT=curvT; - pos=x[i]; - } - } - return(pos); -} - -int maxCurvIndex(const double* y, const size_t nt, - const size_t nvar, const double* x, size_t nPts){ - double maxCurvT=0.0e0; - double gradTp=0.0e0; - double gradTm=0.0e0; - double curvT=0.0e0; - double dx=0.0e0; - int pos=0; - size_t j,jm,jp; - for (size_t i = 1; i =maxCurvT) { - maxCurvT=curvT; - pos=i; - } - } - return(pos); -} - -//double isothermPosition(const double* y, const double T, const size_t nt, -// const size_t nvar, const double* x, const size_t nPts){ -// double pos=x[nPts-1]; -// size_t j; -// for (size_t i = 1; i =T) { - pos=x[i]; - break; - } - } - return(pos); -} - -void updateSolution(double* y, double* ydot, const size_t nvar, - const double xOld[],const double xNew[],const size_t nPts){ - - double ytemp[nPts],ydottemp[nPts]; - - gsl_interp_accel* acc; - gsl_spline* spline; - acc = gsl_interp_accel_alloc(); - spline = gsl_spline_alloc(gsl_interp_steffen, nPts); - - gsl_interp_accel* accdot; - gsl_spline* splinedot; - accdot = gsl_interp_accel_alloc(); - splinedot = gsl_spline_alloc(gsl_interp_steffen, nPts); - - for (size_t j = 0; j < nvar; j++) { - - for (size_t i = 0; i < nPts; i++) { - ytemp[i]=y[j+i*nvar]; - ydottemp[i]=ydot[j+i*nvar]; - } - - gsl_spline_init(spline,xOld,ytemp,nPts); - gsl_spline_init(splinedot,xOld,ydottemp,nPts); - - for (size_t i = 0; i < nPts; i++) { - - y[j+i*nvar]=gsl_spline_eval(spline,xNew[i],acc); - ydot[j+i*nvar]=gsl_spline_eval(splinedot,xNew[i],accdot); - } - } - - //Exploring "fixing" boundary conditions: - //for (size_t j = 1; j < nvar; j++) { - // //printf("%15.6e\t%15.6e\n", y[j],y[j+nvar]); - // y[j]=y[j+nvar]; - // //y[j+(nPts-1)*nvar]=y[j+(nPts-2)*nvar]; - // //ydot[j+nvar]=ydot[j]; - //} - //y[0]=0.0e0; - - gsl_interp_accel_free(acc); - gsl_spline_free(spline); - - gsl_interp_accel_free(accdot); - gsl_spline_free(splinedot); -} - -//Locate bath gas: -size_t BathGasIndex(UserData data){ - size_t index=0; - double max1; - double max=data->gas->massFraction(0); - for(size_t k=1;knsp;k++){ - max1=data->gas->massFraction(k); - if(max1>=max){ - max=max1; - index=k; - } - } - return(index+1); -} - -//Locate Oxidizer: -size_t oxidizerIndex(UserData data){ - size_t index=0; - for(size_t k=1;knsp;k++){ - if(data->gas->speciesName(k-1)=="O2"){ - index=k; - } - } - return(index); -} - -//Locate OH: -size_t OHIndex(UserData data){ - size_t index=0; - for(size_t k=1;knsp;k++){ - if(data->gas->speciesName(k-1)=="OH"){ - index=k; - } - } - return(index); -} - -//Locate HO2: -size_t HO2Index(UserData data){ - size_t index=0; - for(size_t k=1;knsp;k++){ - if(data->gas->speciesName(k-1)=="HO2"){ - index=k; - } - } - return(index); -} - -//Locate species index: -size_t specIndex(UserData data,char *specName){ - size_t index=0; - for(size_t k=1;knsp;k++){ - if(data->gas->speciesName(k-1)==specName){ - index=k; - } - } - return(index); -} - -int setAlgebraicVariables(N_Vector* id, UserData data){ - double *iddata; - char* specPtr[2]; - - N_VConst(ONE, *id); - iddata = N_VGetArrayPointer_OpenMP(*id); - data->k_bath=BathGasIndex(data); - data->k_oxidizer=oxidizerIndex(data); - data->k_OH=OHIndex(data); - data->k_HO2=HO2Index(data); - //use char* pointer to get the address - for(int i=0;i<2;i++){ - specPtr[i] = data->dropSpec[i]; - } - data->k_drop[0]=specIndex(data,specPtr[0]); - data->k_drop[1]=specIndex(data,specPtr[1]); - - printf("Oxidizer index: %lu\n",data->k_oxidizer); - printf("Bath gas index:%lu\n",data->k_bath); - printf("Droplet species index:%lu,%lu\n",data->k_drop[0],data->k_drop[1]); - for (size_t i = 1; i <=data->npts; i++) { - /*Algebraic variables: indicated by ZERO.*/ - Rid(i)=ZERO; - Pid(i)=ZERO; - Yid(i,data->k_bath)=ZERO; - Mdotid(i)=ZERO; - } - Mdotid(1)=ZERO; - Rid(1)=ONE; - Yid(1,data->k_drop[0])=ZERO; - Yid(1,data->k_drop[1])=ZERO; - Tid(data->npts)=ZERO; - if(data->constantPressure){ - Pid(data->npts)=ONE; - }else{ - Pid(data->npts)=ZERO; - Rid(data->npts)=ONE; - } - if(data->dirichletInner){ - Tid(1)=ZERO; - }else{ - Tid(1)=ONE; - } - if(data->dirichletOuter){ - for (size_t k = 1; k <=data->nsp; k++) { - if(k!=data->k_bath){ - Yid(data->npts,k)=ONE; - } - Yid(1,k)=ZERO; - Tid(data->npts)=ONE; - } - }else{ - for (size_t k = 1; k <=data->nsp; k++){ - Yid(1,k)=ZERO; - Yid(data->npts,k)=ZERO; - Tid(data->npts)=ZERO; - } - } - return(0); -} - -inline double calc_area(double x,int* i){ - switch (*i) { - case 0: - return(ONE); - case 1: - return(x); - case 2: - return(x*x); - default: - return(ONE); - } -} - -void readInitialCondition(FILE* input, double* ydata, const size_t nvar, const size_t nr, const size_t nPts, double Rg){ - - FILE* output;output=fopen("test.dat","w"); - - size_t bufLen=10000; - size_t nRows=0; - size_t nColumns=nvar; - - char buf[bufLen]; - char buf1[bufLen]; - char comment[1]; - char *ret; - - while (fgets(buf,bufLen, input)!=NULL){ - comment[0]=buf[0]; - if(strncmp(comment,"#",1)!=0){ - nRows++; - } - } - rewind(input); - - printf("nRows: %ld\n", nRows); - double y[nRows*nColumns]; - - size_t i=0; - while (fgets(buf,bufLen, input)!=NULL){ - comment[0]=buf[0]; - if(strncmp(comment,"#",1)==0){ - } - else{ - ret=strtok(buf,"\t"); - size_t j=0; - y[i*nColumns+j]=(double)(atof(ret)); - j++; - while(ret!=NULL){ - ret=strtok(NULL,"\t"); - if(jnpts; i++) { - data->gas->setState_TPY(T(i), P(i), &Y(i,1)); - rho=data->gas->density(); - //psi(i)=psi(i-1)+rho*(R(i)-R(i-1))*calc_area(HALF*(R(i)+R(i-1)),&m); - mass+=rho*(R(i)-R(i-1))*calc_area(R(i),&data->metric); - } - return(mass); -} - - -int initializePsiGrid(double* ydata, double* psidata, UserData data){ - - double rho,rhom; - /*Create a psi grid that corresponds CONSISTENTLY to the spatial grid - * "R" created above. Note that the Lagrangian variable psi has units - * of kg. */ - psi(1)=ZERO; - for (size_t i = 2; i <=data->npts; i++) { - data->gas->setState_TPY(T(i), P(i), &Y(i,1)); - rho=data->gas->density(); - data->gas->setState_TPY(T(i-1), P(i-1), &Y(i-1,1)); - rhom=data->gas->density(); - //psi(i)=psi(i-1)+rho*(R(i)-R(i-1))*calc_area(HALF*(R(i)+R(i-1)),&data->metric); - //psi(i)=psi(i-1)+rho*(R(i)-R(i-1))*calc_area(R(i),&data->metric); - psi(i)=psi(i-1)+(R(i)-R(i-1))*(rho*calc_area(R(i),&data->metric)+rhom*calc_area(R(i-1),&data->metric))/TWO; - } - - /*The mass of the entire system is the value of psi at the last grid - * point. Normalize psi by this mass so that it varies from zero to - * one. This makes psi dimensionless. So the mass needs to be - * multiplied back in the approporiate places in the governing - * equations so that units match.*/ - data->mass=psi(data->npts); - for (size_t i = 1; i <=data->npts; i++) { - psi(i)=psi(i)/data->mass; - } - return(0); -} - - -int setInitialCondition(N_Vector* y, - N_Vector* ydot, - UserData data){ - double* ydata; - double* ydotdata; - double* psidata; - double* innerMassFractionsData, Rd, massDrop; - double rhomhalf, lambdamhalf, YVmhalf[data->nsp]; - double f=ZERO; - double g=ZERO; - - double perturb,rho; - double epsilon=ZERO; - int m,ier; - ydata = N_VGetArrayPointer_OpenMP(*y); - ydotdata = N_VGetArrayPointer_OpenMP(*ydot); - innerMassFractionsData = data->innerMassFractions; - Rd = data->Rd; - massDrop = data->massDrop; - - //Mass of droplet - //massDrop=1.0/3.0*Rd*Rd*Rd*997.0; //TODO: The density of the droplet should be a user input - //massDrop=1.0/3.0*Rd*Rd*Rd*684.0; //TODO:The density of the droplet(n-heptane) should be a user input - massDrop = 1.0/3.0*Rd*Rd*Rd*data->dropRho; - if(data->adaptiveGrid){ - psidata = data->grid->xOld; - } - else{ - psidata = data->uniformGrid; - } - - m=data->metric; - - data->innerTemperature=data->initialTemperature; - for (size_t k = 1; k <=data->nsp; k++) { - innerMassFractionsData[k-1]=data->gas->massFraction(k-1); - } - - //Define Grid: - double dR=(data->domainLength)/((double)(data->npts)-1.0e0); - double dv=(pow(data->domainLength,1+data->metric)-pow(data->firstRadius*data->domainLength,1+data->metric))/((double)(data->npts)-1.0e0); - - //Initialize the R(i),T(i)(data->initialTemperature),Y(i,k),P(i) - for (size_t i = 1; i <=data->npts; i++) { - if(data->metric==0){ - R(i)=Rd+(double)((i-1)*dR); - }else{ - if(i==1){ - R(i)=ZERO; - }else if(i==2){ - R(i)=data->firstRadius*data->domainLength; - }else{ - R(i)=pow(pow(R(i-1),1+data->metric)+dv,1.0/((double)(1+data->metric))); - } - } - T(i)=data->initialTemperature; - for (size_t k = 1; k <=data->nsp; k++) { - Y(i,k)=data->gas->massFraction(k-1); //Indexing different in Cantera - } - P(i)=data->initialPressure*Cantera::OneAtm; - } - R(data->npts)=data->domainLength+data->Rd; - -// /********** test R(i) and the volumn between grids *****************/ -// printf("Print the first 4 R(i)s and volumn between them: \n") ; -// printf("Grids: 1st:%2.6e,2nd:%2.6e,3rd:%2.6e,4th:%2.6e \n",R(1),R(2),R(3),R(4)); -// double v1,v2,v3,v4,v5; -// v1 =pow(R(2),1+data->metric) - pow(R(1),1+data->metric); -// v2 =pow(R(3),1+data->metric) - pow(R(2),1+data->metric); -// v3 =pow(R(4),1+data->metric) - pow(R(3),1+data->metric); -// v4 =pow(R(5),1+data->metric) - pow(R(4),1+data->metric); -// v5 =pow(R(6),1+data->metric) - pow(R(5),1+data->metric); -// printf("Volumn: 1st:%2.6e,2nd:%2.6e,3rd:%2.6e,4th:%2.6e,5th:%2.6e\n",v1,v2,v3,v4,v5) ; - - - double Tmax; - double Tmin=data->initialTemperature; - double w=data->mixingWidth; - double YN2=ZERO; - double YO2=ZERO; - double YFuel,YOxidizer,sum; - - //if(data->problemType==0){ - // data->gas->equilibrate("HP"); - // data->maxTemperature=data->gas->temperature(); - //} - //else if(data->problemType==1){ - // /*Premixed Combustion: Equilibrium products comprise ignition - // * kernel at t=0. The width of the kernel is "mixingWidth" - // * shifted by "shift" from the center.*/ - // data->gas->equilibrate("HP"); - // Tmax=data->gas->temperature(); - // for (size_t i = 1; i <=data->npts; i++) { - // g=HALF*(tanh((R(i)-data->shift)/w)+ONE); //increasing function of x - // f=ONE-g; //decreasing function of x - // T(i)=(Tmax-Tmin)*f+Tmin; - // for (size_t k = 1; k <=data->nsp; k++) { - // Y(i,k)=(data->gas->massFraction(k-1)-Y(i,k))*f+Y(i,k); - // } - // } - // if(data->dirichletOuter){ - // T(data->npts)=data->wallTemperature; - // } - //} - //else if(data->problemType==2){ - // FILE* input; - // if(input=fopen("initialCondition.dat","r")){ - // readInitialCondition(input, ydata, data->nvar, data->nr, data->npts); - // fclose(input); - // } - // else{ - // printf("file initialCondition.dat not found!\n"); - // return(-1); - // } - //} - - initializePsiGrid(ydata,psidata,data); - - if(data->adaptiveGrid){ - // if(data->problemType!=0){ - // data->grid->position=maxGradPosition(ydata, data->nt, data->nvar, - // data->grid->xOld, data->npts); - // //data->grid->position=maxCurvPosition(ydata, data->nt, data->nvar, - // // data->grid->xOld, data->npts); - // } - // else{ - // } - if(data->problemType!=3){ - data->grid->position=0.0e0; - double x=data->grid->position+data->gridOffset*data->grid->leastMove; - printf("New grid center:%15.6e\n",x); - -// /**************** TEST THE data->grid->xOld *******************/ -// double* ptr3 = data->grid->xOld ; -// printf("SetInitialCondition function is called,before reGrid,Start print the first 5 elements of the xOld array : \n"); -// printf("1st:%.6f, 2nd:%.6f, 3rd:%.6f, 4th:%.6f, 5th:%.6f.\n",ptr3[0],ptr3[1],ptr3[2],ptr3[3],ptr3[4]); - - ier=reGrid(data->grid, x); - if(ier==-1)return(-1); - -// /**************** TEST THE data->grid->xOld *******************/ -// double* ptr = data->grid->xOld ; -// printf("SetInitialCondition function is called,after reGrid,Start print the first 5 elements of the xOld array : \n"); -// printf("1st:%.6f, 2nd:%.6f, 3rd:%.6f, 4th:%.6f, 5th:%.6f.\n",ptr[0],ptr[1],ptr[2],ptr[3],ptr[4]); - - - updateSolution(ydata, ydotdata, data->nvar, - data->grid->xOld,data->grid->x,data->npts); - storeGrid(data->grid->x,data->grid->xOld,data->npts); - } - } - else{ - double Rg = data->Rg, dpsi0; - int NN = data->npts-2; - double psiNew[data->npts]; - - dpsi0 = (pow(Rg,1.0/NN) - 1.0)/(pow(Rg,(NN+1.0)/NN) - 1.0); - psiNew[0] = 0; - for (size_t i = 1; i < data->npts-1; i++) { - psiNew[i]=psiNew[i-1]+dpsi0*pow(Rg,(i-1.0)/NN); - } - psiNew[data->npts-1] = 1.0; - printf("Last point:%15.6e\n",psiNew[data->npts-1]); - updateSolution(ydata, ydotdata, data->nvar, - data->uniformGrid,psiNew,data->npts); - storeGrid(psiNew,data->uniformGrid,data->npts); - - //double psiNew[data->npts]; - //double dpsi=1.0e0/((double)(data->npts)-1.0e0); - //for (size_t i = 0; i < data->npts; i++) { - // psiNew[i]=(double)(i)*dpsi; - //} - //printf("Last point:%15.6e\n",psiNew[data->npts-1]); - //updateSolution(ydata, ydotdata, data->nvar, - // data->uniformGrid,psiNew,data->npts); - //storeGrid(psiNew,data->uniformGrid,data->npts); - } - - if(data->problemType==0){ - data->gas->equilibrate("HP"); - data->maxTemperature=data->gas->temperature(); - } - else if(data->problemType==1){ - /*Premixed Combustion: Equilibrium products comprise ignition - * kernel at t=0. The width of the kernel is "mixingWidth" - * shifted by "shift" from the center.*/ - data->gas->equilibrate("HP"); - Tmax=data->gas->temperature(); - for (size_t i = 1; i <=data->npts; i++) { - g=HALF*(tanh((R(i)-data->shift)/w)+ONE); //increasing function of x - f=ONE-g; //decreasing function of x - T(i)=(Tmax-Tmin)*f+Tmin; - for (size_t k = 1; k <=data->nsp; k++) { - Y(i,k)=(data->gas->massFraction(k-1)-Y(i,k))*f+Y(i,k); - } - } - if(data->dirichletOuter){ - T(data->npts)=data->wallTemperature; - } - } - else if(data->problemType==2){ - FILE* input; - if(input=fopen("initialCondition.dat","r")){ - readInitialCondition(input, ydata, data->nvar, data->nr, data->npts, data->Rg); - fclose(input); - } - else{ - printf("file initialCondition.dat not found!\n"); - return(-1); - } - initializePsiGrid(ydata,psidata,data); - } - else if(data->problemType==3){ - FILE* input; - if(input=fopen("restart.bin","r")){ - readRestart(y, ydot, input, data); - fclose(input); - printf("Restart solution loaded!\n"); - printf("Problem starting at t=%15.6e\n",data->tNow); - return(0); - } - else{ - printf("file restart.bin not found!\n"); - return(-1); - } - } - - if(data->reflectProblem){ - double temp; - int j=1; - while (data->npts+1-2*j>=0) { - temp=T(j); - T(j)=T(data->npts+1-j); - T(data->npts+1-j)=temp; - for (size_t k = 1; k <=data->nsp; k++) { - temp=Y(j,k); - Y(j,k)=Y(data->npts+1-j,k); - Y(data->npts+1-j,k)=temp; - } - j=j+1; - } - } - - /*Floor small values to zero*/ - for (size_t i = 1; i <=data->npts; i++) { - for (size_t k = 1; k <=data->nsp; k++) { - if(fabs(Y(i,k))<=data->massFractionTolerance){ - Y(i,k)=0.0e0; - } - } - } - - //Set grid to location of maximum curvature calculated by r instead of x: - if(data->adaptiveGrid){ - //data->grid->position=maxCurvPosition(ydata, data->nt, data->nvar, - // data->grid->x, data->npts); - int maxCurvII = 0; - maxCurvII = maxCurvIndexR(ydata,data->nt,data->nvar,data->nr,data->npts); - - data->grid->position = data->grid->x[maxCurvII]; - ier=reGrid(data->grid, data->grid->position); - updateSolution(ydata, ydotdata, data->nvar, - data->grid->xOld,data->grid->x,data->npts); - storeGrid(data->grid->x,data->grid->xOld,data->npts); - - /******** Test the maxCurvPosition and related variables *******/ - printf("The maxCurvPositition(based on r) is : %.6f,Temperature is : %.3f \n",data->grid->position,T(maxCurvII+1)); - } - - - /*Ensure consistent boundary conditions*/ - //T(1)=T(2); - //for (size_t k = 1; k <=data->nsp; k++) { - // Y(1,k)=Y(2,k); - // Y(data->npts,k)=Y(data->npts-1,k); - //} - - return(0); -} - -inline double Qdot(double* t, - double* x, - double* ignTime, - double* kernelSize, - double* maxQdot){ - double qdot; - if(*x<=*kernelSize){ - if((*t)<=(*ignTime)){ - qdot=(*maxQdot); - } - else{ - qdot=0.0e0; - } - }else{ - qdot=0.0e0; - } - return(qdot); -} - -inline void setGas(UserData data, - double *ydata, - size_t gridPoint){ - data->gas->setTemperature(T(gridPoint)); - data->gas->setMassFractions_NoNorm(&Y(gridPoint,1)); - data->gas->setPressure(P(gridPoint)); -} - -void getTransport(UserData data, - double *ydata, - size_t gridPoint, - double *rho, - double *lambda, - double YV[]){ - - double YAvg[data->nsp], - XLeft[data->nsp], - XRight[data->nsp], - gradX[data->nsp]; - - setGas(data,ydata,gridPoint); - data->gas->getMoleFractions(XLeft); - setGas(data,ydata,gridPoint+1); - data->gas->getMoleFractions(XRight); - - for (size_t k = 1; k <=data->nsp; k++) { - YAvg(k)=HALF*(Y(gridPoint,k)+ - Y(gridPoint+1,k)); - gradX(k)=(XRight(k)-XLeft(k))/ - (R(gridPoint+1)-R(gridPoint)); - } - double TAvg = HALF*(T(gridPoint)+T(gridPoint+1)); - double gradT=(T(gridPoint+1)-T(gridPoint))/ - (R(gridPoint+1)-R(gridPoint)); - - - data->gas->setTemperature(TAvg); - data->gas->setMassFractions_NoNorm(YAvg); - data->gas->setPressure(P(gridPoint)); - - *rho=data->gas->density(); - *lambda=data->trmix->thermalConductivity(); - data->trmix->getSpeciesFluxes(1,&gradT,data->nsp, - gradX,data->nsp,YV); - //setGas(data,ydata,gridPoint); -} - -int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data){ - - /*Declare and fetch nvectors and user data:*/ - - double *ydata, *ydotdata, *resdata, *psidata, *innerMassFractionsData; - - UserData data; - data = (UserData)user_data; - size_t npts=data->npts; - size_t nsp=data->nsp; - size_t k_bath = data->k_bath; - size_t k_drop[2] = {data->k_drop[0],data->k_drop[1]}; - - ydata = N_VGetArrayPointer_OpenMP(y); - ydotdata= N_VGetArrayPointer_OpenMP(ydot); - resdata = N_VGetArrayPointer_OpenMP(res); - if(data->adaptiveGrid==1){ - psidata = data->grid->x; - }else{ - psidata = data->uniformGrid; - } - - innerMassFractionsData = data->innerMassFractions; - - /* Grid stencil:*/ - - /*-------|---------*---------|---------*---------|-------*/ - /*-------|---------*---------|---------*---------|-------*/ - /*-------|---------*---------|---------*---------|-------*/ - /*-------m-------mhalf-------j-------phalf-------p-------*/ - /*-------|---------*---------|---------*---------|-------*/ - /*-------|---------*---------|---------*---------|-------*/ - /*-------|<=======dxm=======>|<=======dxp=======>|-------*/ - /*-------|---------*<======dxav=======>*---------|-------*/ - /*-------|<================dxpm=================>|-------*/ - - /* Various variables defined for book-keeping and storing previously - * calculated values: - * rho : densities at points m, mhalf, j, p, and phalf. - * area : the matric at points m, mhalf, j, p, and phalf. - * m : exponent that determines geometry; - * lambda : thermal conductivities at mhalf and phalf. - * mdot : mass flow rate at m, j, and p. - * X : mole fractions at j and p. - * YV : diffusion fluxes at mhalf and phalf. - * Tgrad : temperature gradient at mhalf and phalf. - * Tav : average temperature between two points. - * Pav : average pressure between two points. - * Yav : average mass fractions between two points. - * Xgradhalf : mole fraction gradient at j. - * Cpb : mass based bulk specific heat. - * tranTerm : transient terms. - * advTerm : advection terms. - * diffTerm : diffusion terms. - * srcTerm : source terms. - */ - - double rhomhalf, rhom, lambdamhalf, YVmhalf[nsp], - rho, - rhophalf, lambdaphalf, YVphalf[nsp], - Cpb, Cvb, Cp[nsp], Cpl[2], dHvl[2], rhol, wdot[nsp], enthalpy[nsp], energy[nsp], - tranTerm, diffTerm, srcTerm, advTerm, - area,areamhalf,areaphalf,aream,areamhalfsq,areaphalfsq; - - /*Aliases for difference coefficients:*/ - double cendfm, cendfc, cendfp; - /*Aliases for various grid spacings:*/ - double dpsip, dpsiav, dpsipm, dpsim, dpsimm; - dpsip=dpsiav=dpsipm=dpsim=dpsimm=ONE; - //double mass, mdotIn; - double mass, massDrop; - double sum, sum1, sum2, sum3; - - size_t j,k; - int m; - m=data->metric; //Unitless - mass=data->mass; //Units: kg - //massDrop=data->massDrop; //Units: kg - //mdotIn=data->mdot*calc_area(R(npts),&m); //Units: kg/s - -// /*evaluate properties at j=1*************************/ - setGas(data,ydata,1); - rhom=data->gas->density(); - Cpb=data->gas->cp_mass(); //J/kg/K - Cvb=data->gas->cv_mass(); //J/kg/K - //TODO: Create user input model for these. They should not be constant - //Cpl=4.182e03; //J/kg/K for liquid water - //Cpl= 5.67508633e-07*pow(T(1),4) - 7.78060597e-04*pow(T(1),3) + 4.08310544e-01*pow(T(1),2) //J/kg/K for liquid water - // - 9.62429538e+01*T(1) + 1.27131046e+04; - - /*Update specific heat:Cpl for liquid proprane&n-heptane&dodecane*/ - /*Based on the existiong data,a linear expression is used*/ - // Cpl= 12.10476*T(1) - 746.60143; // Unit:J/(kg*K), Need to be improved later - //Cpl[0] = 2.423*T(1)+1661.074; //Unit:J/(kg*K),range:1atm,propane - Cpl[0] = 3.336*T(1)+1289.5; //Unit:J/(kg*K),range:1atm,n-Heptane - Cpl[1] = 3.815*T(1)+1081.8; //Unit:J/(kg*K),range:1atm,n-Dodecane - double Cp_l = 0.0; - for(size_t i=0;i<=1;i++){ - Cp_l=Cp_l+Cpl[i]*data->dropMassFrac[i]; - } - - //dHvl=2.260e6; //J/kg heat of vaporization of water - //double Tr = T(1)/647.1; //Reduced Temperature: Droplet Temperature divided by critical temperature of water - //dHvl= 5.2053e07*pow(1-Tr,0.3199 - 0.212*Tr + 0.25795*Tr*Tr)/18.01; //J/kg latent heat of vaporization of water - - double Tr1 = T(1)/369.8; //Reduced Temperature; - dHvl[0] = 6.32716e5*exp(-0.0208*Tr1)*pow((1-Tr1),0.3766); //Unit:J/kg,Latent Heat of Vaporizaiton of Liquid n-propane,NIST - - double Tr2 = T(1)/540.2; //Reduced Temperature:Droplet Temperature divided by critical temperature of liquid n-heptane, Source:NIST - dHvl[1] = 5.366e5*exp(-0.2831*Tr2) * pow((1-Tr2),0.2831); //Unit:J/kg, latent heat of vaporization of liquid n-heptane, Source: NIST - - double dHv_l = 0.0; - for(size_t i=0;i<=1;i++){ - dHv_l=dHv_l+dHvl[i]*data->dropMassFrac[i]; - } - - /*Following section is related to the property of water*/ - //rhol = 997.0; - //massDrop=1.0/3.0*R(1)*R(1)*R(1)*997.0; //TODO: The density of the droplet should be a user input - - /*Following section is related to the property of liquid n-heptane and n-dodecane (mainly density rho)*/ - /*Density of these two species should be temperature dependent*/ - //data->dropDens[0] = -1.046*T(1)+823.794; //Unit:kg/m^3,density of propane @1atm - data->dropDens[0] = -0.858*T(1)+933.854; //Unit:kg/m^3,density of n-Heptane @1atm - data->dropDens[1] = -0.782*T(1)+979.643; //Unit:kg/m^3,density of n-Dodecane @1atm - //rhol = data->dropRho; //Unit:kg/m^3 - rhol = 0.0; - for(size_t i=0;i<=1;i++){ - rhol = rhol + data->dropMassFrac[i]*data->dropDens[i]; - } - massDrop = 1.0/3.0*R(1)*R(1)*R(1)*rhol; //Unit:kg, this is the mass of liquid droplet - - aream= calc_area(R(1),&m); - - - /*******************************************************************/ - /*Calculate values at j=2's m and mhalf*****************************/ - - getTransport(data, ydata, 1, &rhomhalf,&lambdamhalf,YVmhalf); - areamhalf= calc_area(HALF*(R(1)+R(2)),&m); - aream = calc_area(R(1),&m); - areamhalfsq= areamhalf*areamhalf; - - /*******************************************************************/ - - /*Fill up res with left side (center) boundary conditions:**********/ - /*We impose zero fluxes at the center:*/ - - - /*Mass:*/ - if(data->quasiSteady){ - Rres(1)=Rdot(1); // Should remain satisfied for quasi-steady droplet - }else{ - Rres(1)=Rdot(1) + Mdot(1)/rhol/aream; - } - - /*Species:*/ - sum=ZERO; - - //TODO: Antoine Parameters should be part of user input, not hardcoded - //Yres(1,k_drop)=Y(1,k_drop) - 1.0e5*pow(10,4.6543-(1435.264/(T(1)-64.848)))*data->gas->molecularWeight(k_drop-1) - // / P(1) / data->gas->meanMolecularWeight(); - //Yres(1,k_drop)=Y(1,k_drop) - 1.0e3*pow(2.71828,16.7-(4060.0/(T(1)-37.0)))*data->gas->molecularWeight(k_drop-1) - // / P(1) / data->gas->meanMolecularWeight(); - //Yres(1,k_drop)=Y(1,k_drop)-2.566785e-02; - - /*Following using the Antoine Parameters to calculate the pressure of volatile component(n-heptane)*/ - //Antoine parameter from NIST website - double p_i[2]={0.0,0.0} ; - - p_i[0] = 1.0e5*pow(10,4.53678-(1149.36/(T(1)+24.906)))*data->dropMassFrac[0] ; //unit:Pa,For N-PROPANE - p_i[1] = 1.0e5*pow(10,4.02832-(1268.636/(T(1)-56.199)))*data->dropMassFrac[1] ; //unit:Pa,FOR N-HEPTANE - //p_i = 1.0e3*pow(2.71828,16.7-(4060.0/(T(1)-37.0))); //Unit:Pa,FOR WATER - //Yres(1,k_drop)=Y(1,k_drop) - p_i * data->gas->molecularWeight(k_drop-1) - // / P(1) / data->gas->meanMolecularWeight(); - for(size_t i=0;i<=1;i++){ - Yres(1,k_drop[i])=Y(1,k_drop[i])-p_i[i]*data->gas->molecularWeight(k_drop[i]-1)/(P(1)*data->gas->meanMolecularWeight()); - } - - - sum=sum+Y(1,k_drop[0])+Y(1,k_drop[1]); - - //Mdotres(1)=Mdot(1) - (YVmhalf(k_drop)*areamhalf) / (1-Y(1,k_drop)); //Evaporating mass - Mdotres(1)= Mdot(1) - ((YVmhalf(k_drop[0])+YVmhalf(k_drop[1])) *areamhalf) / (1-Y(1,k_drop[0])-Y(1,k_drop[1]) ); //Evaporating mass - for (k = 1; k <=nsp; k++) { - if(k!=k_bath && k!=k_drop[0] && k!=k_drop[1]){ - //TODO: May need to include chemical source term - Yres(1,k)=Y(1,k)*Mdot(1) + YVmhalf(k)*areamhalf; - //Yres(1,k)=YVmhalf(k)*areamhalf; - sum=sum+Y(1,k); - //if(fabs(Mdot(1))>1e-14){ - ///Yres(1,k)=innerMassFractionsData[k-1]- - /// Y(1,k)- - /// (YVmhalf(k)*areamhalf)/Mdot(1); - - //} - //else{ - // //Yres(1,k)=Y(1,k)-innerMassFractionsData[k-1]; - // Yres(1,k)=Y(2,k)-Y(1,k); - // /*The below flux boundary condition makes the - // * problem more prone to diverge. How does one - // * fix this?*/ - // //Yres(1,k)=YVmhalf(k); - //} - } - } - Yres(1,k_bath)=ONE-sum-Y(1,k_bath); - - /*Energy:*/ - if(data->dirichletInner){ - //Tres(1)=Tdot(1); - //Tres(1)=T(1)-data->innerTemperature; - /*Following code should be revised in the future*/ - //Tres(1)=lambdamhalf*rhomhalf*areamhalfsq*(T(2)-T(1))/((psi(2)-psi(1))*mass)/dHv_l - YVmhalf(k_drop)*areamhalf/(1-Y(1,k_drop)); - }else{ - //Tres(1)=Tdot(1) - - // (rhomhalf*areamhalfsq*lambdamhalf*(T(2)-T(1))/((psi(2)-psi(1))*mass) - Mdot(1)*dHvl) - // / (massDrop * Cpl); - - //Tres(1)=Tdot(1) - - // (areamhalf*lambdamhalf*(T(2)-T(1))/(R(2)-R(1)) - Mdot(1)*dHvl) - // / (massDrop * Cpl); - Tres(1)=Tdot(1) - - (areamhalf*lambdamhalf*(T(2)-T(1))/(R(2)-R(1)) - Mdot(1)*dHv_l) - / (massDrop * Cp_l); - - - - //Tres(1)=T(2)-T(1); - //Tres(1)=Tdot(1) - (Pdot(1)/(rhom*Cpb)) - // +(double)(data->metric+1)*(rhomhalf*lambdamhalf*areamhalfsq*(T(2)-T(1))/psi(2)-psi(1)); - } - - /*Pressure:*/ - Pres(1)=P(2)-P(1); - /*Fill up res with governing equations at inner points:*************/ - for (j = 2; j < npts; j++) { - - /*evaluate various mesh differences*/// - dpsip = (psi(j+1) - psi(j) )*mass; - dpsim = (psi(j) - psi(j-1))*mass; - dpsiav = HALF*(psi(j+1) - psi(j-1))*mass; - dpsipm = (psi(j+1) - psi(j-1))*mass; - /***********************************/// - - /*evaluate various central difference coefficients*/ - cendfm = - dpsip / (dpsim*dpsipm); - cendfc = (dpsip-dpsim) / (dpsip*dpsim); - cendfp = dpsim / (dpsip*dpsipm); - /**************************************************/ - - - /*evaluate properties at j*************************/ - setGas(data,ydata,j); - rho=data->gas->density(); //kg/m^3 - Cpb=data->gas->cp_mass(); //J/kg/K - Cvb=data->gas->cv_mass(); //J/kg/K - data->gas->getNetProductionRates(wdot); //kmol/m^3 - data->gas->getEnthalpy_RT(enthalpy); //unitless - data->gas->getCp_R(Cp); //unitless - area = calc_area(R(j),&m); //m^2 - - /*evaluate properties at p*************************/ - getTransport(data, ydata, j, &rhophalf,&lambdaphalf,YVphalf); - areaphalf= calc_area(HALF*(R(j)+R(j+1)),&m); - areaphalfsq= areaphalf*areaphalf; - /**************************************************/// - - /*Evaporating Mass*/ - Mdotres(j)=Mdot(j) - Mdot(j-1); - - /*Mass:*/ - /* ∂r/∂ψ = 1/ρA */ - Rres(j)=((R(j)-R(j-1))/dpsim)-(TWO/(rhom*aream+rho*area)); - - /*Energy:*/ - /* ∂T/∂t = - ṁ(∂T/∂ψ) - * + (∂/∂ψ)(λρA²∂T/∂ψ) - * - (A/cₚ) ∑ YᵢVᵢcₚᵢ(∂T/∂ψ) - * - (1/ρcₚ)∑ ώᵢhᵢ - * + (1/ρcₚ)(∂P/∂t) */ - /*Notes: - * λ has units J/m/s/K. - * YᵢVᵢ has units kg/m^2/s. - * hᵢ has units J/kmol, so we must multiply the enthalpy - * defined above (getEnthalpy_RT) by T (K) and the gas constant - * (J/kmol/K) to get the right units. - * cₚᵢ has units J/kg/K, so we must multiply the specific heat - * defined above (getCp_R) by the gas constant (J/kmol/K) and - * divide by the molecular weight (kg/kmol) to get the right - * units. - * */ - - //enthalpy formulation: - //tranTerm = Tdot(j) - (Pdot(j)/(rho*Cpb)); - tranTerm = Tdot(j); - sum=ZERO; - sum1=ZERO; - for (k = 1; k <=nsp; k++) { - sum=sum+wdot(k)*enthalpy(k); - sum1=sum1+(Cp(k)/data->gas->molecularWeight(k-1))*rho - *HALF*(YVmhalf(k)+YVphalf(k)); - } - sum=sum*Cantera::GasConstant*T(j); - sum1=sum1*Cantera::GasConstant; - diffTerm =(( (rhophalf*areaphalfsq*lambdaphalf*(T(j+1)-T(j))/dpsip) - -(rhomhalf*areamhalfsq*lambdamhalf*(T(j)-T(j-1))/dpsim) ) - /(dpsiav*Cpb) ) - -(sum1*area*(cendfp*T(j+1) - +cendfc*T(j) - +cendfm*T(j-1))/Cpb); - srcTerm = (sum-Qdot(&t,&R(j),&data->ignTime,&data->kernelSize,&data->maxQDot))/(rho*Cpb); // Qdot is forced heating to cause ignition, sum is the conversion of chemical enthalpy to sensible enthalpy - advTerm = (Mdot(j)*(T(j)-T(j-1))/dpsim); - Tres(j)= tranTerm - (Pdot(j)/(rho*Cpb)) - +advTerm - -diffTerm - +srcTerm; - - // //energy formulation: - // tranTerm = Tdot(j); - // sum=ZERO; - // sum1=ZERO; - // sum2=ZERO; - // sum3=ZERO; - // for (k = 1; k <=nsp; k++) { - // energy(k)=enthalpy(k)-ONE; - // sum=sum+wdot(k)*energy(k); - // sum1=sum1+(Cp(k)/data->gas->molecularWeight(k-1))*rho - // *HALF*(YVmhalf(k)+YVphalf(k)); - // sum2=sum2+(YVmhalf(k)/data->gas->molecularWeight(k-1)); - // sum3=sum3+(YVphalf(k)/data->gas->molecularWeight(k-1)); - // } - // sum=sum*Cantera::GasConstant*T(j); - // sum1=sum1*Cantera::GasConstant; - // diffTerm =(( (rhophalf*areaphalfsq*lambdaphalf*(T(j+1)-T(j))/dpsip) - // -(rhomhalf*areamhalfsq*lambdamhalf*(T(j)-T(j-1))/dpsim) ) - // /(dpsiav*Cvb) ) - // -(sum1*area*(cendfp*T(j+1) - // +cendfc*T(j) - // +cendfm*T(j-1))/Cvb); - // srcTerm = (sum-Qdot(&t,&R(j),&data->ignTime,&data->kernelSize,&data->maxQDot))/(rho*Cvb); - // advTerm = (mdotIn*(T(j)-T(j-1))/dpsim); - // advTerm = advTerm + (Cantera::GasConstant*T(j)*area/Cvb)*((sum3-sum2)/dpsiav); - // Tres(j)= tranTerm - // +advTerm - // -diffTerm - // +srcTerm; - - /*Species:*/ - /* ∂Yᵢ/∂t = - ṁ(∂Yᵢ/∂ψ) - * - (∂/∂ψ)(AYᵢVᵢ) - * + (ώᵢWᵢ/ρ) */ - - sum=ZERO; - for (k = 1; k <=nsp; k++) { - if(k!=k_bath){ - tranTerm = Ydot(j,k); - diffTerm = (YVphalf(k)*areaphalf - -YVmhalf(k)*areamhalf)/dpsiav; - srcTerm = wdot(k) - *(data->gas->molecularWeight(k-1))/rho; - advTerm = (Mdot(j)*(Y(j,k)-Y(j-1,k))/dpsim); - - Yres(j,k)= tranTerm - +advTerm - +diffTerm - -srcTerm; - - sum=sum+Y(j,k); - } - } - Yres(j,k_bath)=ONE-sum-Y(j,k_bath); - - /*Pressure:*/ - Pres(j) = P(j+1)-P(j); - - /*Assign values evaluated at p and phalf to m - * and mhalf to save some cpu cost:****************/ - areamhalf=areaphalf; - areamhalfsq=areaphalfsq; - aream=area; - rhom=rho; - rhomhalf=rhophalf; - lambdamhalf=lambdaphalf; - for (k = 1; k <=nsp; k++) { - YVmhalf(k)=YVphalf(k); - } - /**************************************************/ - - } - /*******************************************************************/// - - - /*Fill up res with right side (wall) boundary conditions:***********/ - /*We impose zero fluxes at the wall:*/ - setGas(data,ydata,npts); - rho=data->gas->density(); - area = calc_area(R(npts),&m); - - /*Mass:*/ - dpsim=(psi(npts)-psi(npts-1))*mass; - Rres(npts)=((R(npts)-R(npts-1))/dpsim)-(TWO/(rhom*aream+rho*area)); - - /*Energy:*/ - if(data->dirichletOuter){ - //Tres(npts)=T(npts)-data->wallTemperature; - Tres(npts)=Tdot(npts); - } - else{ - Tres(npts)=T(npts)-T(npts-1); - } - - /*Species:*/ - sum=ZERO; - if(data->dirichletOuter){ - for (k = 1; k <=nsp; k++) { - if(k!=k_bath){ - Yres(npts,k)=Ydot(npts,k); - sum=sum+Y(npts,k); - } - } - } - else{ - for (k = 1; k <=nsp; k++) { - if(k!=k_bath){ - Yres(npts,k)=Y(npts,k)-Y(npts-1,k); - //Yres(npts,k)=YVmhalf(k); - sum=sum+Y(npts,k); - } - } - } - Yres(npts,k_bath)=ONE-sum-Y(npts,k_bath); - - - /*Pressure:*/ - if(data->constantPressure){ - Pres(npts)=Pdot(npts)-data->dPdt; - } - else{ - Pres(npts)=R(npts)-data->domainLength; - //Pres(npts)=Rdot(npts); - } - - /*Evaporating Mass*/ - Mdotres(npts)=Mdot(npts) - Mdot(npts-1); - - //for (j = 1; j <=npts; j++) { - // //for (k = 1; k <=nsp; k++) { - // // Yres(j,k)=Ydot(j,k); - // //} - // //Tres(j)=Tdot(j); - //} - - return(0); - -} - -void printSpaceTimeHeader(UserData data) -{ - fprintf((data->output), "%15s\t","#1"); - for (size_t k = 1; k <=data->nvar+1; k++) { - fprintf((data->output), "%15lu\t",k+1); - } - fprintf((data->output), "%15lu\n",data->nvar+3); - - fprintf((data->output), "%15s\t%15s\t%15s\t","#psi","time(s)","dpsi"); - fprintf((data->output), "%15s\t%15s\t","radius(m)","Temp(K)"); - for (size_t k = 1; k <=data->nsp; k++) { - fprintf((data->output), "%15s\t",data->gas->speciesName(k-1).c_str()); - } - fprintf((data->output), "%15s\t","Pressure(Pa)"); - fprintf((data->output), "%15s\n","Mdot (kg/s)"); -} - -void printSpaceTimeOutput(double t, N_Vector* y, FILE* output, UserData data) -{ - double *ydata,*psidata; - ydata = N_VGetArrayPointer_OpenMP(*y); - - if(data->adaptiveGrid){ - psidata = data->grid->x; - }else{ - psidata = data->uniformGrid; - } - - for (size_t i = 0; i < data->npts; i++) { - fprintf(output, "%15.9e\t%15.9e\t",psi(i+1),t); - if(i==0){ - fprintf(output, "%15.9e\t",psi(2)-psi(1)); - } - else{ - fprintf(output, "%15.6e\t",psi(i+1)-psi(i)); - } - for (size_t j = 0; j < data->nvar; j++) { - if(j!=data->nvar-1){ - fprintf(output, "%15.9e\t",ydata[j+i*data->nvar]); - }else{ - fprintf(output, "%15.9e",ydata[j+i*data->nvar]); - } - } - fprintf(output, "\n"); - } - fprintf(output, "\n"); -} - -void writeRestart(double t, N_Vector* y, N_Vector* ydot, FILE* output, UserData data){ - double *ydata,*psidata, *ydotdata; - ydata = N_VGetArrayPointer_OpenMP(*y); - ydotdata = N_VGetArrayPointer_OpenMP(*ydot); - if(data->adaptiveGrid){ - psidata = data->grid->x; - }else{ - psidata = data->uniformGrid; - } - fwrite(&t, sizeof(t), 1, output); //write time - fwrite(psidata, data->npts*sizeof(psidata), 1, output); //write grid - fwrite(ydata, data->neq*sizeof(ydata), 1, output); //write solution - fwrite(ydotdata, data->neq*sizeof(ydotdata), 1, output); //write solutiondot -} - -void readRestart(N_Vector* y, N_Vector* ydot, FILE* input, UserData data){ - double *ydata,*psidata, *ydotdata; - double t; - if(data->adaptiveGrid){ - psidata = data->grid->x; - }else{ - psidata = data->uniformGrid; - } - ydata = N_VGetArrayPointer_OpenMP(*y); - ydotdata = N_VGetArrayPointer_OpenMP(*ydot); - fread(&t, sizeof(t), 1, input); - data->tNow=t; - fread(psidata, data->npts*sizeof(psidata), 1, input); - fread(ydata, data->neq*sizeof(ydata), 1, input); - fread(ydotdata, data->neq*sizeof(ydotdata), 1, input); - if(data->adaptiveGrid){ - storeGrid(data->grid->x,data->grid->xOld,data->npts); - } -} - -void printGlobalHeader(UserData data) -{ - fprintf((data->globalOutput), "%8s\t","#Time(s)"); - //fprintf((data->globalOutput), "%15s","S_u(exp*)(m/s)"); - fprintf((data->globalOutput), "%15s","bFlux(kg/m^2/s)"); - fprintf((data->globalOutput), "%16s"," IsothermPos(m)"); - fprintf((data->globalOutput), "%15s\t","Pressure(Pa)"); - fprintf((data->globalOutput), "%15s\t","Pdot(Pa/s)"); - fprintf((data->globalOutput), "%15s\t","gamma"); - fprintf((data->globalOutput), "%15s\t","S_u(m/s)"); - fprintf((data->globalOutput), "%15s\t","Tu(K)"); - fprintf((data->globalOutput), "\n"); -} -// -//void printSpaceTimeRates(double t, N_Vector ydot, UserData data) -//{ -// double *ydotdata,*psidata; -// ydotdata = N_VGetArrayPointer_OpenMP(ydot); -// psidata = N_VGetArrayPointer_OpenMP(data->grid); -// for (int i = 0; i < data->npts; i++) { -// fprintf((data->ratesOutput), "%15.6e\t%15.6e\t",psi(i+1),t); -// for (int j = 0; j < data->nvar; j++) { -// fprintf((data->ratesOutput), "%15.6e\t",ydotdata[j+i*data->nvar]); -// } -// fprintf((data->ratesOutput), "\n"); -// } -// fprintf((data->ratesOutput), "\n\n"); -//} -// -void printGlobalVariables(double t, N_Vector* y, N_Vector* ydot, UserData data) -{ - double *ydata,*ydotdata, *innerMassFractionsData, *psidata; - innerMassFractionsData = data->innerMassFractions; - - if(data->adaptiveGrid){ - psidata = data->grid->x; - }else{ - psidata = data->uniformGrid; - } - - double TAvg, RAvg, YAvg, psiAvg; - ydata = N_VGetArrayPointer_OpenMP(*y); - ydotdata = N_VGetArrayPointer_OpenMP(*ydot); - TAvg=data->isotherm; - double sum=ZERO; - double dpsim,area,aream,drdt; - double Cpb,Cvb,gamma,rho,flameArea,Tu; - - - /*Find the isotherm chosen by the user*/ - size_t j=1; - size_t jj=1; - size_t jjj=1; - double wdot[data->nsp]; - double wdotMax=0.0e0; - double advTerm=0.0e0; - psiAvg=0.0e0; - if(T(data->npts)>T(1)){ - while (T(j)k_oxidizer-1]-Y(data->npts,data->k_oxidizer); - while (fabs((T(jj+1)-T(jj))/T(jj))>1e-08) { - jj=jj+1; - } - - setGas(data,ydata,jj); - Tu=T(jj); - rho=data->gas->density(); - Cpb=data->gas->cp_mass(); //J/kg/K - Cvb=data->gas->cv_mass(); //J/kg/K - gamma=Cpb/Cvb; - - } - else{ - while (T(j)>TAvg) { - j=j+1; - } - YAvg=innerMassFractionsData[data->k_oxidizer-1]-Y(1,data->k_oxidizer); - while (fabs((T(data->npts-jj-1)-T(data->npts-jj))/T(data->npts-jj))>1e-08) { - jj=jj+1; - } - - setGas(data,ydata,data->npts-jj); - Tu=T(data->npts-jj); - rho=data->gas->density(); - Cpb=data->gas->cp_mass(); //J/kg/K - Cvb=data->gas->cv_mass(); //J/kg/K - gamma=Cpb/Cvb; - } - if(T(j)nt, data->nvar, - //// data->grid->x, data->npts); - //nMax=maxGradIndex(ydata, data->nt, data->nvar, - // data->grid->x, data->npts); - //advTerm=(T(nMax)-T(nMax-1))/(data->mass*(psi(nMax)-psi(nMax-1))); - //aream=calc_area(R(nMax),&data->metric); - ////setGas(data,ydata,nMax); - ////rho=data->gas->density(); - //psiAvg=-Tdot(nMax)/(rho*aream*advTerm); - ////if(t>data->ignTime){ - //// for(size_t n=2;nnpts;n++){ - //// setGas(data,ydata,n); - //// data->gas->getNetProductionRates(wdot); //kmol/m^3 - //// advTerm=(T(n)-T(n-1))/(data->mass*(psi(n)-psi(n-1))); - //// if(fabs(wdot[data->k_oxidizer-1])>=wdotMax){ - //// aream=calc_area(R(n),&data->metric); - //// psiAvg=-Tdot(n)/(rho*aream*advTerm); - //// wdotMax=fabs(wdot[data->k_oxidizer-1]); - //// } - //// } - ////} - ////else{ - //// psiAvg=0.0e0; - ////} - - - //drdt=(RAvg-data->flamePosition[1])/(t-data->flameTime[1]); - //data->flamePosition[0]=data->flamePosition[1]; - //data->flamePosition[1]=RAvg; - //data->flameTime[0]=data->flameTime[1]; - //data->flameTime[1]=t; - //flameArea=calc_area(RAvg,&data->metric); - - /*Use the Trapezoidal rule to calculate the mass burning rate based on - * the consumption of O2*/ - aream= calc_area(R(1)+1e-03*data->domainLength,&data->metric); - for (j = 2; j npts; j++) { - dpsim=(psi(j)-psi(j-1))*data->mass; - area= calc_area(R(j),&data->metric); - sum=sum+HALF*dpsim*((Ydot(j-1,data->k_oxidizer)/aream) - +(Ydot(j,data->k_oxidizer)/area)); - aream=area; - } - - //double maxOH,maxHO2; - //maxOH=0.0e0; - //maxHO2=0.0e0; - //for(j=1;jnpts;j++){ - // if(Y(j,data->k_OH)>maxOH){ - // maxOH=Y(j,data->k_OH); - // } - //} - //for(j=1;jnpts;j++){ - // if(Y(j,data->k_HO2)>maxHO2){ - // maxHO2=Y(j,data->k_HO2); - // } - //} - - fprintf((data->globalOutput), "%15.6e\t",t); - //fprintf((data->globalOutput), "%15.6e\t",psiAvg); - fprintf((data->globalOutput), "%15.6e\t",fabs(sum)/YAvg); - fprintf((data->globalOutput), "%15.6e\t",RAvg); - fprintf((data->globalOutput), "%15.6e\t",P(data->npts)); - fprintf((data->globalOutput), "%15.6e\t",Pdot(data->npts)); - fprintf((data->globalOutput), "%15.6e\t",gamma); - fprintf((data->globalOutput), "%15.6e\t",fabs(sum)/(YAvg*rho)); - fprintf((data->globalOutput), "%15.6e\t",Tu); - fprintf((data->globalOutput), "\n"); -} - -// -//void printSpaceTimeOutputInterpolated(double t, N_Vector y, UserData data) -//{ -// double *ydata,*psidata; -// ydata = N_VGetArrayPointer_OpenMP(y); -// psidata = N_VGetArrayPointer_OpenMP(data->grid); -// for (int i = 0; i < data->npts; i++) { -// fprintf((data->gridOutput), "%15.6e\t%15.6e\t",psi(i+1),t); -// for (int j = 0; j < data->nvar; j++) { -// fprintf((data->gridOutput), "%15.6e\t",ydata[j+i*data->nvar]); -// } -// fprintf((data->gridOutput), "\n"); -// } -// fprintf((data->gridOutput), "\n\n"); -//} -// -// -////void repairSolution(N_Vector y, N_Vector ydot, UserData data){ -//// int npts=data->npts; -//// double *ydata; -//// double *ydotdata; -//// ydata = N_VGetArrayPointer_OpenMP(y); -//// ydotdata = N_VGetArrayPointer_OpenMP(ydot); -//// -//// T(2)=T(1); -//// T(npts-1)=T(npts); -//// Tdot(2)=Tdot(1); -//// Tdot(npts-1)=Tdot(npts); -//// for (int k = 1; k <=data->nsp; k++) { -//// Y(2,k)=Y(1,k); -//// Y(npts-1,k)=Y(npts,k); -//// -//// Ydot(2,k)=Ydot(1,k); -//// Ydot(npts-1,k)=Ydot(npts,k); -//// } -////} - - -/*Following functions are added to derive the characteristic time scale of species*/ -void getTimescale(UserData data, N_Vector* y){ - size_t i, k, nsp,npts ; - nsp = data->nsp ; - npts = data->npts ; - double rho, wdot_mole[nsp], wdot_mass[nsp],MW[nsp],concentra[nsp]; - //double time_scale[npts*nsp] ; - - double* ydata ; - ydata = N_VGetArrayPointer_OpenMP(*y); //access the data stored in N_Vector* y - - for(i=1; i<= npts;i++){ - setGas(data,ydata,i); //set the gas state at each grid point - rho = data->gas->density(); //get the averaged density at each grid point, Unit:kg/m^3 - data->gas->getNetProductionRates(wdot_mole) ; //Unit:kmol/(m^3 * s) - - for(k=1; k<= nsp; k++){ - MW(k) = data->gas->molecularWeight(k-1) ; //Unit:kg/kmol - } - - for(k=1; k<= nsp; k++){ - wdot_mass(k) = wdot_mole(k) * MW(k) ; //Unit:kg/(m^3 * s) - } - - for(k=1; k<= nsp; k++){ - concentra(k) = Y(i,k) * rho ; //Unit:kg/m^3 - } - - for(k=1;k<= nsp;k++){ - data->time_scale(i,k) = concentra(k)/(wdot_mass(k)+ 1.00e-16) ; - } - - } -} - - -void printTimescaleHeader(UserData data) -{ - fprintf((data->timescaleOutput), "%15s\t","#1"); - for (size_t k = 1; k <=data->nsp+1; k++) { - fprintf((data->timescaleOutput), "%15lu\t",k+1); - } - fprintf((data->timescaleOutput), "%15lu\n",data->nsp+3); - - - fprintf((data->timescaleOutput), "%15s\t%15s\t%15s\t","#time","radius","Temp(K)"); - //fprintf((data->output), "%15s\t%15s\t","radius(m)","Temp(K)"); - for (size_t k = 1; k <=(data->nsp); k++) { - fprintf((data->timescaleOutput), "%15s\t",data->gas->speciesName(k-1).c_str()); - } - //fprintf((data->output), "%15s\t","Pressure(Pa)"); - //fprintf((data->timescaleOutput), "%15s\n",data->gas->speciesName(data->nsp-1).c_str()); - //fprintf((data->output), "%15s\n","Mdot (kg/s)"); - fprintf((data->timescaleOutput), "\n"); -} - -void printTimescaleOutput(double t,N_Vector* y,FILE* output,UserData data) -{ - double* ydata; - ydata = N_VGetArrayPointer_OpenMP(*y); - - for(size_t i=1 ; i<= data->npts; i++){ - fprintf(output, "%15.9e\t%15.9e\t",t,R(i)); - fprintf(output, "%15.9e\t",T(i)); - - for(size_t k=1; k<=data->nsp;k++){ - fprintf(output, "%15.9e\t",data->time_scale(i,k)); - } - fprintf(output, "\n"); - } - fprintf(output, "\n"); -} - -void floorSmallValue(UserData data, N_Vector* y) -{ - double* ydata; - ydata = N_VGetArrayPointer_OpenMP(*y); - //double sum = 0.00; - size_t k_bath = data->k_bath; - - /*Floor small values to zero*/ - for (size_t i = 1; i <=data->npts; i++) { - for (size_t k = 1; k <=data->nsp; k++) { - if(fabs(Y(i,k))<=data->massFractionTolerance){ - Y(i,k)=0.0e0; - } - } - } - - /*Dump the error to the bath gas*/ - for (size_t i = 1; i <=data->npts; i++) { - double sum = 0.00; - for (size_t k = 1; k <=data->nsp; k++) { - if(k!=k_bath){ - sum = sum + Y(i,k); - } - } - Y(i,k_bath) = ONE-sum; - } - - -} - -void resetTolerance(UserData data, N_Vector* y,N_Vector* atolv) -{ - double* ydata; - realtype* atolvdata; - ydata = N_VGetArrayPointer_OpenMP(*y); - atolvdata = N_VGetArrayPointer_OpenMP(*atolv); - double relTol,radTol,tempTol,presTol,massFracTol,bathGasTol,mdotTol; - double maxT=0.00, deltaT=400.0; - relTol = 1.0e-03 ; - radTol = 1.0e-05 ; - tempTol = 1.0e-03 ; - presTol = 1.0e-3 ; - massFracTol = 1.0e-06; - bathGasTol = 1.0e-05 ; - mdotTol = 1.0e-10 ; - - - /*Get the maximum Temperature*/ - for (size_t i =1;i <= data->npts;i++){ - if(T(i) > maxT){ - maxT = T(i); - } - } - - /*reset the tolerance when maxT > initialTemperature +deltaT*/ - if(maxT >= (data->initialTemperature + deltaT)){ - data->relativeTolerance = relTol; - - for(size_t i =1; i<=data->npts; i++){ - atolT(i) = tempTol; - atolR(i) = radTol ; - atolP(i) = presTol ; - atolMdot(i) = mdotTol ; - - for(size_t k =1; k<= data->nsp; k++){ - if(k!=data->k_bath){ - atolY(i,k) = massFracTol; - }else{ - atolY(i,k) = bathGasTol; - } - } - } - } - -} - -void getReactions(UserData data,N_Vector* y,FILE* output){ - double Tmax; - double* ydata; - //double deltaT = 400.0; - //int i = 0; - size_t nRxns; - int index; - nRxns = data->gas->nReactions(); - //DEBUG - printf("Total Number of Rxns:%zu \n",nRxns); - double fwdROP[nRxns],revROP[nRxns],netROP[nRxns]; - std::string* rxnArr = new std::string[nRxns]; - /*DEBUG*/ - printf("Memory Allocation for Rxns Array Succeed!\n"); - ydata = N_VGetArrayPointer_OpenMP(*y); - Tmax = maxTemperature(ydata,data->nt,data->nvar,data->npts); - //get the rxns' equation array - for(size_t ii=0;iigas->reactionString(ii); - } - if(Tmax>=(data->initialTemperature+data->deltaT)){ - index = maxTemperatureIndex(ydata,data->nt,data->nvar,data->npts); - setGas(data,ydata,index); - /*Get forward/reverse/net rate of progress of rxns*/ - data->gas->getRevRatesOfProgress(revROP); - data->gas->getFwdRatesOfProgress(fwdROP); - data->gas->getNetRatesOfProgress(netROP); - for(size_t j=0 ; jnsp],revROP[data->nsp],netROP[data->nsp]; - std::string* spArr = new std::string[data->nsp]; - /*DEBUG*/ - printf("Memory Allocation for Species Array Succeed!\n"); - ydata = N_VGetArrayPointer_OpenMP(*y); - Tmax = maxTemperature(ydata,data->nt,data->nvar,data->npts); - //get the species name array - for(size_t ii=0;iinsp;ii++){ - spArr[ii]= data->gas->speciesName(ii); - } - - if(Tmax>=(data->initialTemperature+data->deltaT)){ - //i = i + 1 ; - index = maxTemperatureIndex(ydata,data->nt,data->nvar,data->npts); - setGas(data,ydata,index); - /*Get forward/reverse/net rate of progress of rxns*/ - data->gas->getDestructionRates(revROP); - data->gas->getCreationRates(fwdROP); - data->gas->getNetProductionRates(netROP); - /*Print data to the pertinent output file*/ - for(size_t j=0 ; jnsp; j++){ - fprintf(output,"%15s\t",spArr[j]); - fprintf(output,"%15.9e\t%15.9e\t%15.9e\t\n",fwdROP[j],revROP[j],netROP[j]); - } - fprintf(output, "\n"); - fclose(output); - } - delete[] spArr; -} diff --git a/residue.d b/residue.d deleted file mode 100644 index d15b94b..0000000 --- a/residue.d +++ /dev/null @@ -1,67 +0,0 @@ -residue.o: residue.cpp residue.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_types.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_config.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/nvector/nvector_openmp.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_nvector.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/IdealGasMix.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/IdealGasPhase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/ThermoPhase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/Phase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ctexceptions.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/fmt.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ct_defs.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/config.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/format.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/core.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/format-inl.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/format.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/printf.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/ostream.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/ext/fmt/ostream.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/Elements.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ct_defs.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/Species.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/AnyMap.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/global.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/AnyMap.inl.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ValueCache.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/MultiSpeciesThermo.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/SpeciesThermoInterpType.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/speciesThermoTypes.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/GasKinetics.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/BulkKinetics.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/Kinetics.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/thermo/ThermoPhase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/StoichManager.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/stringUtils.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/Reaction.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/utilities.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/global.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/RxnRates.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/reaction_defs.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/Falloff.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/RateCoeffMgr.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/RxnRates.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/ThirdBodyCalc.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/FalloffMgr.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/reaction_defs.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/FalloffFactory.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/FactoryBase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/Reaction.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/kinetics/importKinetics.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/stringUtils.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/TransportFactory.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/TransportBase.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/LiquidTransportParams.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/TransportParams.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/numerics/DenseMatrix.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/Array.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/utilities.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/LiquidTranInteraction.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/LiquidTransportData.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/LTPspecies.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/transport/TransportData.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/xml.h \ - /opt/scientific/cantera-2.4_gnu_blas/include/cantera/base/ctexceptions.h \ - UserData.h gridRoutines.h parse.h parse.hpp macros.h timing.hpp diff --git a/residue.h b/residue.h deleted file mode 100644 index eb29392..0000000 --- a/residue.h +++ /dev/null @@ -1,116 +0,0 @@ -#ifndef SUNDIALS_DEF -#define SUNDIALS_DEF -#include -#include -#endif - -#ifndef PRINT_DEF -#define PRINT_DEF -#include //for strings -#include -#include -#include //for printf,scanf -#include //for atoi, atof -#endif - -#ifndef CANTERA_DEF -#define CANTERA_DEF -#include -#include -#endif - -#include "UserData.h" - -void REGRID(double* ydata,double* ydotdata,UserData data); - -void INTERPO(double* y,double* ydot,const size_t nvar,size_t nPts,const double XNEW[], const double XOLD[]); - -double maxTemperaturePosition(const double* y,const size_t nt,const size_t nvar,const double* x ,size_t nPts); - -double maxTemperature(const double* y,const size_t nt, const size_t nvar, size_t nPts); - -int maxTemperatureIndex(const double* y,const size_t nt,const size_t nvar ,size_t nPts); - -double maxCurvPositionR(const double* y, const size_t nt, - const size_t nvar, const size_t nr, size_t nPts); - -int maxCurvIndexR(const double* y, const size_t nt, - const size_t nvar, const size_t nr, size_t nPts); - -double maxGradPosition(const double* y, const size_t nt, - const size_t nvar, const double* x, size_t nPts); - -int maxGradIndex(const double* y, const size_t nt, - const size_t nvar, const double* x, size_t nPts); - -double maxCurvPosition(const double* y, const size_t nt, - const size_t nvar, const double* x, size_t nPts); - -int maxCurvIndex(const double* y, const size_t nt, - const size_t nvar, const double* x, size_t nPts); - -double isothermPosition(const double* y, const double T, const size_t nt, - const size_t nvar, const double* x, const size_t nPts); - -int setAlgebraicVariables(N_Vector *id,UserData data); - -inline double calc_area(double x,int* i); - -void updateSolution(double* y, double* ydot, const size_t nvar, - const double xOld[],const double xNew[],const size_t npts); - -void readInitialCondition(FILE* input, double* ydata, const size_t nvar, const size_t nr, const size_t nPts); - -double systemMass(double* ydata, UserData data); - -int initializePsiGrid(double* ydata, double* psidata, UserData data); - -int setInitialCondition(N_Vector* y, - N_Vector* ydot, - UserData data); - - -inline void setGas(UserData data, double *ydata, size_t gridPoint); - -void getTransport(UserData data, - double *ydata, - size_t gridPoint, - double *rho, - double *lambda, - double *YV); - -int residue(double t, - N_Vector y, - N_Vector ydot, - N_Vector res, - void *user_data); - -void trackFlameOH(N_Vector y,UserData data); -void trackFlame(N_Vector y,UserData data); -size_t BathGasIndex(UserData data); -size_t oxidizerIndex(UserData data); - -inline double Qdot(double* t, - double* x, - double* ignTime, - double* kernelSize, - double* maxQdot); - -void printSpaceTimeHeader(UserData data); -void printSpaceTimeOutput(double t, N_Vector* y, FILE* output, UserData data); -void printSpaceTimeRates(double t, N_Vector ydot, UserData data); -void printGlobalHeader(UserData data); -void printGlobalVariables(double t, N_Vector* y, N_Vector* ydot, UserData data); -void printSpaceTimeOutputInterpolated(double t, N_Vector y, UserData data); - -void writeRestart(double t, N_Vector* y, N_Vector* ydot, FILE* output, UserData data); -void readRestart(N_Vector* y, N_Vector* ydot, FILE* input, UserData data); - -void getTimescale(UserData data, N_Vector* y); -void printTimescaleHeader(UserData data); -void printTimescaleOutput(double t,N_Vector* y,FILE* output,UserData data); -void floorSmallValue(UserData data, N_Vector* y); -void resetTolerance(UserData data, N_Vector* y,N_Vector* atolv); - -void getReactions(UserData data,N_Vector* y,FILE* output); -void getSpecies(UserData data,N_Vector* y,FILE* output); diff --git a/residue.o b/residue.o deleted file mode 100644 index 37cdc9454fe2122e46be68fa189e84f99d42a02e..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 253184 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printf("Allocation Failed!\n"); - return(1); - } - N_VConst((realtype)(0.0e0), *y); - - *ydot = N_VNew_OpenMP(neq,nThreads); - if(*ydot==NULL){ - printf("Allocation Failed!\n"); - return(1); - } - N_VConst((realtype)(0.0e0), *ydot); - - *res = N_VNew_OpenMP(neq,nThreads); - if(*res==NULL){ - printf("Allocation Failed!\n"); - return(1); - } - N_VConst((realtype)(0.0e0), *res); - - *id = N_VNew_OpenMP(neq,nThreads); - if(*id==NULL){ - printf("Allocation Failed!\n"); - return(1); - } - N_VConst((realtype)(1.0e0), *id); - - *atolv = N_VNew_OpenMP(neq,nThreads); - if(*atolv==NULL){ - printf("Allocation Failed!\n"); - return(1); - } - N_VConst((realtype)(0.0e0), *atolv); - - *constraints = N_VNew_OpenMP(neq,nThreads); - if(*constraints==NULL){ - printf("Allocation Failed!\n"); - return(1); - } - N_VConst((realtype)(0.0e0), *constraints); - - return(0); -} - -void freeSolution(N_Vector *y, - N_Vector *ydot, - N_Vector *res, - N_Vector *id, - N_Vector *atolv, - N_Vector *constraints){ - - if(*y!=NULL){ - N_VDestroy_OpenMP(*y); - printf("y Destroyed!\n"); - } - if(*ydot!=NULL){ - N_VDestroy_OpenMP(*ydot); - printf("ydot Destroyed!\n"); - } - if(*res!=NULL){ - N_VDestroy_OpenMP(*res); - printf("res Destroyed!\n"); - } - if(*id!=NULL){ - N_VDestroy_OpenMP(*id); - printf("id Destroyed!\n"); - } - if(*atolv!=NULL){ - N_VDestroy_OpenMP(*atolv); - printf("atolv Destroyed!\n"); - } - - if(*constraints!=NULL){ - N_VDestroy_OpenMP(*constraints); - printf("constraints Destroyed!\n"); - } - printf("\n\n"); -} diff --git a/solution.d b/solution.d deleted file mode 100644 index c73e56c..0000000 --- a/solution.d +++ /dev/null @@ -1,5 +0,0 @@ -solution.o: solution.cpp solution.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_types.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_config.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/nvector/nvector_openmp.h \ - /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_nvector.h diff --git a/solution.h b/solution.h deleted file mode 100644 index 7f220c3..0000000 --- a/solution.h +++ /dev/null @@ -1,15 +0,0 @@ -#ifndef PRINT_DEF -#define PRINT_DEF -#include //for strings -#include //for printf,scanf -#include //for atoi, atof -#endif - -#ifndef SUNDIALS_DEF -#define SUNDIALS_DEF -#include -#include -#endif - -int allocateSolution(size_t neq, int nThreads, N_Vector *y, N_Vector *ydot, N_Vector *res, N_Vector *id, N_Vector *atolv, N_Vector *constraints); -void freeSolution(N_Vector *y, N_Vector *ydot, N_Vector *res, N_Vector *id, N_Vector *atolv, N_Vector *constraints); diff --git a/solution.o b/solution.o deleted file mode 100644 index f6e84ed61b9626d9c142c7277d9c247056944003..0000000000000000000000000000000000000000 GIT binary patch literal 0 HcmV?d00001 literal 3688 zcmbuBTWB0r7{|ZOrpemNB(1kd6-Nmg(GI&CO}Dl-JG|8tu;XHVsd`IbloM2f(E*eD4KaC7seM+aN4z{)sE9&vS-b?Hr;V+)#c9j&M#ch+RZ9l(FaV_Op(J- 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std::vector; + data->dropMole.~Td(); + data->dropSpec.~Ts(); + data->gamma.~Td(); + data->MW.~Td(); + data->k_drop.~Tt(); + if(data->trmix!=NULL){ delete data->trmix; printf("Transport Deleted!\n"); @@ -53,10 +64,10 @@ void freeUserData(UserData data){ fclose(data->globalOutput); printf("Global Output File Cleared from Memory!\n"); } - if(data->timescaleOutput!=NULL){ - fclose(data->timescaleOutput); - printf("Characteristic Timescale Output File Cleared from Memory!\n"); - } + // if(data->timescaleOutput!=NULL){ + // fclose(data->timescaleOutput); + // printf("Characteristic Timescale Output File Cleared from Memory!\n"); + // } //if(data->rxnROPOutput!=NULL){ // fclose(data->rxnROPOutput); // printf("Reactions Rate of Progress Output File Cleared from Memory!\n"); @@ -74,6 +85,11 @@ UserData allocateUserData(FILE *input){ UserData data; data = (UserData) malloc(sizeof *data); + new(&(data->dropMole)) std::vector; + new(&(data->dropSpec)) std::vector; + new(&(data->gamma)) std::vector; + new(&(data->MW)) std::vector; + new(&(data->k_drop)) std::vector; if(!data){ printf("Allocation Failed!\n"); @@ -83,9 +99,14 @@ UserData allocateUserData(FILE *input){ int ier; - ier=parseNumber(input, "basePts" , MAXBUFLEN, &data->npts); - if(ier==-1 || data->npts<=0){ - printf("Enter non-zero basePts!\n"); + ier=parseNumber(input, "liquidBasePts" , MAXBUFLEN, &data->l_npts); + if(ier==-1 || data->l_npts<=0){ + printf("Enter non-zero liquidbasePts!\n"); + return(NULL); + } + ier=parseNumber(input, "gasBasePts" , MAXBUFLEN, &data->g_npts); + if(ier==-1 || data->g_npts<=0){ + printf("Enter non-zero gasBasePts!\n"); return(NULL); } @@ -120,16 +141,16 @@ UserData allocateUserData(FILE *input){ return(NULL); } - ier=parseNumber(input,"dropType",MAXBUFLEN,&data->dropType); + ier=parseNumber(input,"dropletType",MAXBUFLEN,&data->dropType); if(ier==-1 || (data->dropType!=0 && data->dropType!=1)){ printf("include valid dropletType!\n"); printf("0: single component droplet\n"); - printf("1: multi-component droplet\n"); + printf("1: bi-component droplet\n"); return(NULL); } - ier=parseDropSpec(input,"dropletMole",MAXBUFLEN,&data->dropType,dropMole); + ier=parseDropSpec(input,"dropletMole",MAXBUFLEN,&data->dropType,data->dropMole); if(ier== -1){ printf("include correct format for droplet mole fraction!\n"); printf("single composition droplet: dropletMole:1.00\n"); @@ -137,7 +158,7 @@ UserData allocateUserData(FILE *input){ return(NULL); } - ier=parseDropSpec(input,"dropletComposition",MAXBUFLEN,&data->dropType,dropSpec); + ier=parseDropSpec(input,"dropletComposition",MAXBUFLEN,&data->dropType,data->dropSpec); if(ier== -1){ printf("include correct format for droplet composition!\n"); printf("single composition droplet: dropletComposition:n-heptane\n"); @@ -146,14 +167,14 @@ UserData allocateUserData(FILE *input){ } - //ier=parseNumber(input, "quasiSteady" , MAXBUFLEN, &data->quasiSteady); - //if(ier==-1 || (data->quasiSteady!=0 - // && data->quasiSteady!=1)){ - // printf("include valid quasiSteady!\n"); - // printf("0: The droplet surface recedes and the droplet losses mass\n"); - // printf("1: The droplet surface does not move and the droplet mass is constant\n"); - // return(NULL); - //} + ier=parseNumber(input, "quasiSteady" , MAXBUFLEN, &data->quasiSteady); + if(ier==-1 || (data->quasiSteady!=0 + && data->quasiSteady!=1)){ + printf("include valid quasiSteady!\n"); + printf("0: The droplet surface recedes and the droplet losses mass\n"); + printf("1: The droplet surface does not move and the droplet mass is constant\n"); + return(NULL); + } ier=parseNumber(input, "dPdt", MAXBUFLEN, &data->dPdt); @@ -340,6 +361,13 @@ UserData allocateUserData(FILE *input){ } } +// /*No. of liquid phase species is determined by droplet type, either 1 or 2*/ +// if(data->dropType==0){ +// data->l_nsp=1; +// }else{ +// data->l_nsp=2; +// } + ier=parseNumber(input, "transportModel", MAXBUFLEN, tran); if(ier==-1){ printf("Enter transportModel!\n"); @@ -371,7 +399,7 @@ UserData allocateUserData(FILE *input){ } } } - + //ier=parseNumber(input, "dropletComposition", MAXBUFLEN, data->dropSpec); //if(ier==-1){ // printf("Enter composition of droplet!\n"); @@ -390,43 +418,62 @@ UserData allocateUserData(FILE *input){ ier=parseNumber(input, "PCAD", MAXBUFLEN, &data->PCAD); - if(ier==-1){ - printf("Enter PCAD value!\n"); - return(NULL); - } + // if(ier==-1){ + // printf("Enter PCAD value!\n"); + // return(NULL); + // } ier=parseNumber(input,"RGTC", MAXBUFLEN, &data->RGTC); - if(ier==-1){ - printf("Enter PGTC value!\n"); - return(NULL); - } + // if(ier==-1){ + // printf("Enter PGTC value!\n"); + // return(NULL); + // } ier=parseNumber(input,"JJRG", MAXBUFLEN, &data->JJRG); - if(ier==-1){ - printf("Enter JJRG value!\n"); - return(NULL); - } + // if(ier==-1){ + // printf("Enter JJRG value!\n"); + // return(NULL); + // } ier=parseNumber(input,"deltaT", MAXBUFLEN, &data->deltaT); - if(ier==-1){ - printf("Enter deltaT value!\n"); - return(NULL); - } + // if(ier==-1){ + // printf("Enter deltaT value!\n"); + // return(NULL); + // } data->nr=0; //data->np=data->nr+1; data->nt=data->nr+1; data->ny=data->nt+1; data->np=data->ny+data->nsp; - data->nm=data->np+1; - + data->nm=data->np+1; data->nvar=data->nsp+4; //assign no: of variables (R,T,P,Mdot,nsp species) - - double MW[2]; - for(int i=0;i<=1;i++){ - int speciesIndex = data->gas->speciesIndex(data->dropSpec[i]); - double weight = data->gas->molecularWeight(speciesIndex); - MW[i]= weight; + // data->l_nr=0; + // data->np=data->nr+1; + // data->l_nt=data->l_nr+1; + // data->l_ny=data->l_nt+1; + // data->l_np=data->l_ny+data->l_nsp; //l_nsp is either 1 or 2 + // data->l_nm=data->l_np+1; + // data->l_nvar=data->l_nsp+4; + + data->npts = data->l_npts+data->g_npts; + //std::vector MW(data->dropMole.size()); + for(size_t ii=0;ii< data->dropMole.size();ii++){ +// printf("Print inside the loop.\n" ) ; +// printf("Print dropSpec component :%s! \n",data->dropSpec[0].c_str()); +// size_t index = 0; + for(size_t k = 1; k <= data->nsp; k++) { + printf("spcies name :%s! \t",data->gas->speciesName(k-1).c_str()); + if(data->gas->speciesName(k - 1)==data->dropSpec[ii] ) { +// index = k; + double weight = data->gas->molecularWeight(k-1); + printf("Molecular weight is: %.3f. \n",weight) ; + data->MW.push_back(weight); + } + } + } +// printf("MW array size: %zu\n",data->MW.size()); + for(auto & arg :data->MW){ + printf("Molecular weight : %.3f. \n",arg) ; } - // double massSum = 0.0; // for(int i=0;i<=1;i++){ // massSum = massSum + data->dropMole[i] * MW[i]; @@ -437,19 +484,29 @@ UserData allocateUserData(FILE *input){ // data->dropRho = data->dropRho + data->dropMassFrac[i]*data->dropDens[i]; // } - printf("Density of droplet is: %.3f [kg/m^3]\n",data->dropRho); - //Mass of droplet + // printf("Density of droplet is: %.3f [kg/m^3]\n",data->dropRho); + // Mass of droplet //data->massDrop=1.0/3.0*pow(data->Rd,3)*997.0; //TODO: The density of the droplet should be a user input //data->massDrop=1.0/3.0*pow(data->Rd,3)*684.00; //TODO: The density of the droplet(n-heptane) should be a user input - data->massDrop=1.0/3.0*pow(data->Rd,3)*data->dropRho; + // data->massDrop=1.0/3.0*pow(data->Rd,3)*data->dropRho; /* Update the gamma using UNIFAC method for propane and n-heptane */ - getGamma(data->dropMole,data->gamma) ; - printf("Gamma of Propane and n-heptane are %.3f and %.3f .\n",data->gamma[0],data->gamma[1]) ; + /*Note: gamma only need to be calculated when droplet type = 1, i.e. bi-component*/ + getGamma(data->dropMole,data->gamma); +// printf("Gamma of Propane and n-heptane are %.3f and %.3f .\n",data->gamma[0],data->gamma[1]) ; + if(data->dropType == 0){ + printf("Single component droplet problem, activity coeffcient is 1. \n"); + }else{ + for(auto & arg : data->gamma) { + printf("Initial activity coeffcient %.3f .\n",arg); + } + } if(!data->adaptiveGrid){ data->uniformGrid = new double [data->npts]; - data->neq=data->nvar*data->npts; + // data->g_neq=data->g_nvar*data->g_npts; + // data->l_neq=data->l_nvar*data->l_npts; + data->neq=data->npts*data->nvar; } else{ data->grid=(UserGrid) malloc(sizeof *data->grid); @@ -469,9 +526,9 @@ UserData allocateUserData(FILE *input){ data->output=fopen("output.dat","w"); data->globalOutput=fopen("globalOutput.dat","w"); data->gridOutput=fopen("grid.dat","w"); - data->timescaleOutput=fopen("timeScale.dat","w") ; - data->rxnROPOutput=fopen("rxnROP.dat","w"); - data->spROPOutput=fopen("spROP.dat","w"); + // data->timescaleOutput=fopen("timeScale.dat","w") ; + // data->rxnROPOutput=fopen("rxnROP.dat","w"); + // data->spROPOutput=fopen("spROP.dat","w"); //data->ratesOutput=fopen("rates.dat","w"); data->innerMassFractions = new double [data->nsp]; @@ -518,6 +575,7 @@ void setSaneDefaults(UserData data){ data->pressureTolerance=1e-06; data->massFractionTolerance=1e-09; data->bathGasTolerance=1e-06; + data->MdotTolerance=1e-09; data->finalTime=1e-02; data->tNow=0.0e0; data->setConstraints=0; @@ -571,5 +629,46 @@ void getGamma(const double mole[],double gamma[]){ for(int i=0; i& mole,std::vector& gamma){ + size_t sz = mole.size(); + if (sz == 1){ + gamma.push_back(1); + }else{ + gamma.reserve(mole.size()); + /* define relevant matrix */ + Eigen::Matrix2d nu_ ; + nu_ << 2,1,2,5; + /* define relevant vectors */ + Eigen::Vector2d R_(0.9011,0.6744),Q_(0.8480,0.5400); + Eigen::Vector2d r_,q_,x_,l_,ones_(1.0,1.0),v_,ksi_,gammaC_; + double sum_q, sum_r,sum_l; + + r_ = nu_ * R_ ; + q_ = nu_ * Q_ ; + x_ << mole[0], mole[1] ; + + sum_q = x_.dot(q_) ; + sum_r = x_.dot(r_) ; + + for(size_t i=0; iclockStart=get_wall_time(); - + data->clockStart=get_wall_time(); // /**************** TEST THE xOld *******************/ // double* ptr1 = data->grid->xOld ; @@ -118,7 +117,7 @@ int main(){ ier=IDADlsSetLinearSolver(mem,LS,A); //ier = IDABand(mem, data->neq, mu, ml); - constraintsdata = N_VGetArrayPointer_OpenMP(constraints); + constraintsdata = N_VGetArrayPointer_OpenMP(constraints); if(data->setConstraints){ for (size_t i = 1; i <=data->npts; i++) { for (size_t k = 1; k <=data->nsp; k++) { @@ -137,9 +136,11 @@ int main(){ if(check_flag(&ier, "IDASetSuppressAlg", 1)) return(1); //ier= IDASetMaxNumStepsIC(mem, 1); - //ier= IDASetMaxNumJacsIC(mem,8); - //ier= IDASetMaxNumItersIC(mem,100); - //ier= IDASetMaxBacksIC(mem,2000); +// ier= IDASetMaxNumStepsIC(mem, 8); + //ier= IDASetMaxNumJacsIC(mem,8); +// ier= IDASetMaxNumItersIC(mem,100); +// ier= IDASetMaxBacksIC(mem,2000); +// ier= IDASetMaxBacksIC(mem,1000); //ier = IDASetLineSearchOffIC(mem,SUNTRUE); //////// DEBUG /////////// @@ -169,7 +170,8 @@ int main(){ printf("Calculating Initial Conditions:\n"); printf("Cross your fingers...\n"); - ier = IDACalcIC(mem, IDA_YA_YDP_INIT, 1e-5*finalTime); +// ier = IDACalcIC(mem, IDA_YA_YDP_INIT, 1e-5*finalTime); + ier = IDACalcIC(mem, IDA_YA_YDP_INIT, 1e-7*finalTime); //If at first IDACalcIC doesn't succeed, try, try, try again: for (int i = 0; i < 10; i++) { @@ -195,7 +197,7 @@ int main(){ printSpaceTimeHeader(data); printGlobalHeader(data); - printTimescaleHeader(data); + //printTimescaleHeader(data); printSpaceTimeOutput(tNow, &y, data->output, data); printSpaceTimeOutput(tNow, &y, data->gridOutput, data); @@ -223,11 +225,11 @@ int main(){ //xOld=isothermPosition(ydata, data->isotherm, data->nt, // data->nvar, data->grid->x, data->npts); } - while (tNow<=finalTime && R(1)>100e-9) { + while (tNow<=finalTime && R(data->l_npts)>100e-9) { t1=tNow; /*Floor small value to zero*/ - floorSmallValue(data, &y); + // floorSmallValue(data, &y); if(data->quasiSteady){ @@ -249,9 +251,9 @@ int main(){ ier = IDAGetCurrentOrder(mem, &kcur); /******** Print the max Temperature *********/ - double maxT = 0.00; - maxT = maxTemperature(ydata,data->nt,data->nvar,data->npts); - printf("Maximum temperature is : %.3f[K] \n",maxT); + // double maxT = 0.00; + // maxT = maxTemperature(ydata,data->nt,data->nvar,data->npts); + // printf("Maximum temperature is : %.3f[K] \n",maxT); if(data->adaptiveGrid==1 && data->moveGrid==1){ x=maxCurvPosition(ydata, data->nt, data->nvar, @@ -337,65 +339,64 @@ int main(){ } /*Print Liquid Thermodynamic data*/ - double rho = getLiquidRho(data->dropMole,T(1),P(1)); - double Cp = getLiquidCp(data->dropMole,T(1),P(1)); - double deltaH = getLiquidHv(data->dropMole,T(1),P(1)); - double boil_T = getLiquidMaxT(data->dropMole,P(1)); - printf("The Mean Density of Liquid Phase:%6.3e [kg/m^3]\n",rho); - printf("The Mean Specific Heat Capacity of Liquid Phase:%6.3e [J/(kg*K)]\n",Cp); - printf("The Mean Heat of Evaporation of Liquid Phase:%6.3e [J/kg]\n",deltaH); - printf("The Boiling Point of More Volitile Component (Propane):%6.3e [K]\n",boil_T); - printf("Temperature at the liquid/gas phase interface:%6.3e [K]\n\n",T(1)); + // double rho = getLiquidRho(data->dropMole,T(1),P(1)); + // double Cp = getLiquidCp(data->dropMole,T(1),P(1)); + // double deltaH = getLiquidHv(data->dropMole,T(1),P(1)); + // double boil_T = getLiquidMaxT(data->dropMole,P(1)); + // printf("The Mean Density of Liquid Phase:%6.3e [kg/m^3]\n",rho); + // printf("The Mean Specific Heat Capacity of Liquid Phase:%6.3e [J/(kg*K)]\n",Cp); + // printf("The Mean Heat of Evaporation of Liquid Phase:%6.3e [J/kg]\n",deltaH); + // printf("The Boiling Point of More Volitile Component (Propane):%6.3e [K]\n",boil_T); + // printf("Temperature at the liquid/gas phase interface:%6.3e [K]\n\n",T(1)); /*reset the tolerance after ignition*/ //resetTolerance(data,&y,&atolv); /*regrid and update the solution based on R,re-initialize the problem*/ /*For the time being,we only allow TORC to REGRID once for each run*/ - - if(data->JJRG ==1 && (maxT >= data->initialTemperature+data->deltaT)){ - if(RGCOUNT<1){ - RGCOUNT = RGCOUNT +1; - REGRID(ydata,ydotdata,data); - initializePsiGrid(ydata,data->uniformGrid,data); - printf("REGRID Complete!Restarting Problem at %15.6e s\n",tNow); - ier = IDAReInit(mem,tNow,y,ydot); - - if(check_flag(&ier,"IDAReInit",1)){ - freeAtLast(mem,&y,&ydot,&res,&id,&atolv,&constraints,data); - return(-1); - } - - ier= IDASetInitStep(mem,1e-01*dt); - //ier= IDASetInitStep(mem,0.0); - printf("Reinitialized!Calculating Initial Conditions:\n"); - printf("Cross your fingers...\n"); - ier = IDACalcIC(mem, IDA_YA_YDP_INIT, tNow+1e-01*dt); - if(check_flag(&ier, "IDACalcIC", 1)){ - ier = IDACalcIC(mem, IDA_YA_YDP_INIT, tNow+1e+01*dt); - } - //Every once in a while, for reasons - //that befuddle this mathematically - //lesser author, IDACalcIC fails. Here, - //I desperately try to make it converge - //again by sampling increasingly larger - //time-steps: - for (int i = 0; i < 10; i++) { - ier = IDACalcIC(mem, IDA_YA_YDP_INIT, tNow+(1e-01+pow(10,i)*dt)); - if(ier==0){ - break; - } - } - //Failure :( Back to the drawing board: - if(check_flag(&ier, "IDACalcIC", 1)){ - freeAtLast(mem,&y,&ydot,&res,&id,&atolv,&constraints,data); - return(-1); - } - printf("Initial (Consistent) Conditions Calculated!\n"); - printf("------------------------------------------\n\n"); - - } - } +// if(data->JJRG ==1 && (maxT >= data->initialTemperature+data->deltaT)){ +// if(RGCOUNT<1){ +// RGCOUNT = RGCOUNT +1; +// REGRID(ydata,ydotdata,data); +// initializePsiGrid(ydata,data->uniformGrid,data); +// printf("REGRID Complete!Restarting Problem at %15.6e s\n",tNow); +// ier = IDAReInit(mem,tNow,y,ydot); +// +// if(check_flag(&ier,"IDAReInit",1)){ +// freeAtLast(mem,&y,&ydot,&res,&id,&atolv,&constraints,data); +// return(-1); +// } +// +// ier= IDASetInitStep(mem,1e-01*dt); +// //ier= IDASetInitStep(mem,0.0); +// printf("Reinitialized!Calculating Initial Conditions:\n"); +// printf("Cross your fingers...\n"); +// ier = IDACalcIC(mem, IDA_YA_YDP_INIT, tNow+1e-01*dt); +// if(check_flag(&ier, "IDACalcIC", 1)){ +// ier = IDACalcIC(mem, IDA_YA_YDP_INIT, tNow+1e+01*dt); +// } +// //Every once in a while, for reasons +// //that befuddle this mathematically +// //lesser author, IDACalcIC fails. Here, +// //I desperately try to make it converge +// //again by sampling increasingly larger +// //time-steps: +// for (int i = 0; i < 10; i++) { +// ier = IDACalcIC(mem, IDA_YA_YDP_INIT, tNow+(1e-01+pow(10,i)*dt)); +// if(ier==0){ +// break; +// } +// } +// //Failure :( Back to the drawing board: +// if(check_flag(&ier, "IDACalcIC", 1)){ +// freeAtLast(mem,&y,&ydot,&res,&id,&atolv,&constraints,data); +// return(-1); +// } +// printf("Initial (Consistent) Conditions Calculated!\n"); +// printf("------------------------------------------\n\n"); +// +// } +// } /*Floor small value to zero*/ //floorSmallValue(data, &y); @@ -409,11 +410,11 @@ int main(){ /*Get and Print Rxns Rate of Progress and Specie Rate of Production data*/ /*Following code snippet will be executed only once*/ - if(ii==0 && maxT >=(data->initialTemperature+data->deltaT)){ - getReactions(data,&y,data->rxnROPOutput); - getSpecies(data,&y,data->spROPOutput); - ii++; - } + // if(ii==0 && maxT >=(data->initialTemperature+data->deltaT)){ + // getReactions(data,&y,data->rxnROPOutput); + // getSpecies(data,&y,data->spROPOutput); + // ii++; + // } // getTimescale(data,&y); // if(count%data->nSaves==0){ // printTimescaleOutput(tNow,&y, data->timescaleOutput,data); diff --git a/src/parse.cpp b/src/parse.cpp index a4060ce..4e31908 100644 --- a/src/parse.cpp +++ b/src/parse.cpp @@ -85,46 +85,48 @@ int parseDrop(FILE* input, const char* keyword,char dropSpec[][10],double dropMo return(-1); } -/* Specialization for string */ -template<> -int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector& dropPara){ - char buf[bufLen]; - char buf1[bufLen]; - char comment[1]; - char *ret; - while (fgets(buf,bufLen, input)!=NULL){ - comment[0]=buf[0]; - if(strncmp(comment,"#",1)==0){ - //printf("Comment!:%s\n",buf); - } - else{ - ret=strtok(buf,"="); - if(strcmp(ret,keyword)==0){ - /*offset buf by keyword size + 1 for the "="*/ - /* Second argument in the strncpy function is the address !!! */ - /* Note: current version of code can only take dropType =0 or 1 */ - strncpy(buf1, buf+strlen(keyword)+1, bufLen); - printf("%10s: ",keyword); - if(*dropType ==0){ - /* Convert from char* to string */ - std::string str(buf1); - dropPara.push_back(str); - printf("%s\n",dropPara[0].c_str()); - }else{ - std::istringstream iss(buf1) ; - std::string token; - while(std::getline(iss,token,',')){ - //std::stod(token); - dropPara.push_back(token); - } - printf("%s,%s\n",dropPara[0].c_str(),dropPara[1].c_str()); - } - rewind(input); - return(0); - } - } - } - rewind(input); - return(-1); -} \ No newline at end of file + +///* Specialization for string */ +//template<> +//int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector& dropPara){ +// char buf[bufLen]; +// char buf1[bufLen]; +// char comment[1]; +// char *ret; +// +// while (fgets(buf,bufLen, input)!=NULL){ +// comment[0]=buf[0]; +// if(strncmp(comment,"#",1)==0){ +// //printf("Comment!:%s\n",buf); +// } +// else{ +// ret=strtok(buf,"="); +// if(strcmp(ret,keyword)==0){ +// /*offset buf by keyword size + 1 for the "="*/ +// /* Second argument in the strncpy function is the address !!! */ +// /* Note: current version of code can only take dropType =0 or 1 */ +// strncpy(buf1, buf+strlen(keyword)+1, bufLen); +// printf("%10s: ",keyword); +// if(*dropType ==0){ +// /* Convert from char* to string */ +// std::string str(buf1); +// dropPara.push_back(str); +// printf("%s\n",dropPara[0].c_str()); +// }else{ +// std::istringstream iss(buf1) ; +// std::string token; +// while(std::getline(iss,token,',')){ +// //std::stod(token); +// dropPara.push_back(token); +// } +// printf("%s,%s\n",dropPara[0].c_str(),dropPara[1].c_str()); +// } +// rewind(input); +// return(0); +// } +// } +// } +// rewind(input); +// return(-1); +//} \ No newline at end of file diff --git a/src/residue.cpp b/src/residue.cpp index 4c92286..de2a133 100644 --- a/src/residue.cpp +++ b/src/residue.cpp @@ -1,114 +1,118 @@ #ifndef GSL_DEF #define GSL_DEF + #include #include + #endif + #include "residue.h" #include "macros.h" #include #include #include "timing.hpp" -void REGRID(double* ydata,double* ydotdata,UserData data){ +void REGRID(double *ydata, double *ydotdata, UserData data) { size_t nPts = data->npts; size_t nvar = data->nvar; - double WORK[nPts],XNEW[nPts],XOLD[nPts]; - double P,R,R0,R1,R2,TV1,TV2,XLEN,B1,B2; - double DX,DDX; - double DETA,ETAJ,DEL; - size_t ISTART; + double WORK[nPts], XNEW[nPts], XOLD[nPts]; + double P, R, R0, R1, R2, TV1, TV2, XLEN, B1, B2; + double DX, DDX; + double DETA, ETAJ, DEL; + size_t ISTART; P = data->PCAD; R = data->RGTC; - R0 =1.0 - P; - R1 =P*R/(R+1.0); - R2 =P - R1 ; - TV1 = 0.0; + R0 = 1.0 - P; + R1 = P * R / (R + 1.0); + R2 = P - R1; + TV1 = 0.0; TV2 = 0.0; - for(size_t i=2;i<=nPts;i++){ - TV1 = TV1 + fabs(T(i)-T(i-1)); + for (size_t i = 2; i <= nPts; i++) { + TV1 = TV1 + fabs(T(i) - T(i - 1)); } - - for(size_t i=2;i<=nPts-1;i++){ - TV2 = TV2 + fabs( (T(i+1)-T(i))/(R(i+1)-R(i)) - (T(i)-T(i-1))/(R(i)-R(i-1)) ); + + for (size_t i = 2; i <= nPts - 1; i++) { + TV2 = TV2 + fabs((T(i + 1) - T(i)) / (R(i + 1) - R(i)) - (T(i) - T(i - 1)) / (R(i) - R(i - 1))); } - - XLEN = R(nPts) - R(1); - B1 = R1* XLEN/ ( (1.0-P)*TV1); - B2 = R2* XLEN/ ( (1.0-P)*TV2); + + XLEN = R(nPts) - R(1); + B1 = R1 * XLEN / ((1.0 - P) * TV1); + B2 = R2 * XLEN / ((1.0 - P) * TV2); //Compute partial sum of weight function - WORK(1) =0.0; + WORK(1) = 0.0; DX = 0.0; - for(size_t i=2;i<=nPts-1;i++){ - DX = R(i) - R(i-1) ; - WORK(i) = DX + B1*fabs(T(i)-T(i-1)) + WORK(i-1)+B2*fabs( (T(i+1)-T(i))/(R(i+1)-R(i)) - (T(i)-T(i-1))/(R(i)-R(i-1)) ); + for (size_t i = 2; i <= nPts - 1; i++) { + DX = R(i) - R(i - 1); + WORK(i) = DX + B1 * fabs(T(i) - T(i - 1)) + WORK(i - 1) + + B2 * fabs((T(i + 1) - T(i)) / (R(i + 1) - R(i)) - (T(i) - T(i - 1)) / (R(i) - R(i - 1))); } - - DDX = R(nPts) - R(nPts-1); - WORK(nPts) = WORK(nPts-1) +DDX ; - - for(size_t i=2;i<=nPts;i++){ - WORK(i) = WORK(i)/WORK(nPts); + + DDX = R(nPts) - R(nPts - 1); + WORK(nPts) = WORK(nPts - 1) + DDX; + + for (size_t i = 2; i <= nPts; i++) { + WORK(i) = WORK(i) / WORK(nPts); } - - XNEW(1)=R(1); - XNEW(nPts)=R(nPts); - ISTART =2; + + XNEW(1) = R(1); + XNEW(nPts) = R(nPts); + ISTART = 2; //double DETA; - DETA = 1.0/(nPts-1) ; + DETA = 1.0 / (nPts - 1); //Fill new grid XNEW[nPts],duplicate from PREMIX REGRID SUBROUTINE - for(size_t j=2;j<=nPts-1;j++){ - ETAJ= (j-1)*DETA; + for (size_t j = 2; j <= nPts - 1; j++) { + ETAJ = (j - 1) * DETA; - for(size_t i=ISTART;i<=nPts;i++){ - if(ETAJ <= WORK(i)){ - DEL = (ETAJ-WORK(i-1))/(WORK(i)-WORK(i-1)) ; - XNEW(j)=R(i-1)+(R(i)-R(i-1))*DEL; + for (size_t i = ISTART; i <= nPts; i++) { + if (ETAJ <= WORK(i)) { + DEL = (ETAJ - WORK(i - 1)) / (WORK(i) - WORK(i - 1)); + XNEW(j) = R(i - 1) + (R(i) - R(i - 1)) * DEL; break; - }else{ - ISTART =i; + } else { + ISTART = i; } } } //Interpolate solution based on XNEW[]&XOLD[] - for(size_t i=1;i<=nPts;i++){ - XOLD[i-1]=R(i); + for (size_t i = 1; i <= nPts; i++) { + XOLD[i - 1] = R(i); } - INTERPO(ydata,ydotdata,nvar,nPts,XNEW,XOLD); + INTERPO(ydata, ydotdata, nvar, nPts, XNEW, XOLD); } -void INTERPO(double* y,double* ydot,const size_t nvar,size_t nPts,const double XNEW[], const double XOLD[]){ - double ytemp[nPts],ydottemp[nPts] ; - - gsl_interp_accel* acc; - gsl_spline* spline; +void INTERPO(double *y, double *ydot, const size_t nvar, size_t nPts, const double XNEW[], const double XOLD[]) { + double ytemp[nPts], ydottemp[nPts]; + + gsl_interp_accel *acc; + gsl_spline *spline; acc = gsl_interp_accel_alloc(); - spline = gsl_spline_alloc(gsl_interp_steffen,nPts); - - gsl_interp_accel* accdot; - gsl_spline* splinedot; + spline = gsl_spline_alloc(gsl_interp_steffen, nPts); + + gsl_interp_accel *accdot; + gsl_spline *splinedot; accdot = gsl_interp_accel_alloc(); - splinedot = gsl_spline_alloc(gsl_interp_steffen,nPts); + splinedot = gsl_spline_alloc(gsl_interp_steffen, nPts); - for(size_t j=0;j maxT){ - maxT = TempT ; - pos = x[i-1]; + for (size_t i = 1; i <= nPts; i++) { + TempT = y[(i - 1) * nvar + nt]; + if (TempT > maxT) { + maxT = TempT; + pos = x[i - 1]; } } - return(pos); + return (pos); } -double maxTemperature(const double* y,const size_t nt,const size_t nvar ,size_t nPts){ +double maxTemperature(const double *y, const size_t nt, const size_t nvar, size_t nPts) { double maxT = 0.0e0; double TempT = 0.0e0; - //int index = 0 ; - for (size_t i=1;i<=nPts;i++){ - TempT = y[(i-1)*nvar+nt] ; - if(TempT > maxT){ - maxT = TempT ; + //int index = 0 ; + for (size_t i = 1; i <= nPts; i++) { + TempT = y[(i - 1) * nvar + nt]; + if (TempT > maxT) { + maxT = TempT; } } - return(maxT); + return (maxT); } + //Index here is 1-based -int maxTemperatureIndex(const double* y,const size_t nt,const size_t nvar ,size_t nPts){ +int maxTemperatureIndex(const double *y, const size_t nt, const size_t nvar, size_t nPts) { double maxT = 0.0e0; double TempT = 0.0e0; - int index = 0 ; - for (size_t i=1;i<=nPts;i++){ - TempT = y[(i-1)*nvar+nt] ; - if(TempT > maxT){ - maxT = TempT ; - index = i; + int index = 0; + for (size_t i = 1; i <= nPts; i++) { + TempT = y[(i - 1) * nvar + nt]; + if (TempT > maxT) { + maxT = TempT; + index = i; } } - return(index); + return (index); } -double maxCurvPositionR(const double* y, const size_t nt, - const size_t nvar, const size_t nr, size_t nPts){ - double maxCurvT=0.0e0; - double gradTp=0.0e0; - double gradTm=0.0e0; - double curvT=0.0e0; - double dx=0.0e0; - double dr=0.0e0; - double pos=0.0e0; - size_t j,jm,jp; - size_t r,rp,rm; - for (size_t i = 1; i =maxCurvT) { - maxCurvT=curvT; - pos=y[r]; - } - } - return(pos); +double maxCurvPositionR(const double *y, const size_t nt, + const size_t nvar, const size_t nr, size_t nPts) { + double maxCurvT = 0.0e0; + double gradTp = 0.0e0; + double gradTm = 0.0e0; + double curvT = 0.0e0; + double dx = 0.0e0; + double dr = 0.0e0; + double pos = 0.0e0; + size_t j, jm, jp; + size_t r, rp, rm; + for (size_t i = 1; i < nPts - 1; i++) { + j = i * nvar + nt; + jm = (i - 1) * nvar + nt; + jp = (i + 1) * nvar + nt; + r = i * nvar + nr; + rm = (i - 1) * nvar + nr; + rp = (i + 1) * nvar + nr; + //gradTp=fabs((y[jp]-y[j])/(x[i+1]-x[i])); + //gradTm=fabs((y[j]-y[jm])/(x[i]-x[i-1])); + //dx=0.5e0*((x[i]+x[i+1])-(x[i-1]+x[i])); + //curvT=(gradTp-gradTm)/dx; + gradTp = fabs((y[jp] - y[j]) / (y[rp] - y[r])); + gradTp = fabs((y[j] - y[jm]) / (y[r] - y[rm])); + dr = 0.5e0 * (y[rp] - y[rm]); + curvT = (gradTp - gradTm) / dr; + if (curvT >= maxCurvT) { + maxCurvT = curvT; + pos = y[r]; + } + } + return (pos); } -int maxCurvIndexR(const double* y, const size_t nt, - const size_t nvar, const size_t nr, size_t nPts){ - double maxCurvT=0.0e0; - double gradTp=0.0e0; - double gradTm=0.0e0; - double curvT=0.0e0; - double dx=0.0e0; - double dr=0.0e0; - int pos=0; - size_t j,jm,jp; - size_t r,rm,rp; - for (size_t i = 1; i =maxCurvT) { - maxCurvT=curvT; - pos=i; - } - } - return(pos); +int maxCurvIndexR(const double *y, const size_t nt, + const size_t nvar, const size_t nr, size_t nPts) { + double maxCurvT = 0.0e0; + double gradTp = 0.0e0; + double gradTm = 0.0e0; + double curvT = 0.0e0; + double dx = 0.0e0; + double dr = 0.0e0; + int pos = 0; + size_t j, jm, jp; + size_t r, rm, rp; + for (size_t i = 1; i < nPts - 1; i++) { + j = i * nvar + nt; + jm = (i - 1) * nvar + nt; + jp = (i + 1) * nvar + nt; + r = i * nvar + nr; + rm = (i - 1) * nvar + nr; + rp = (i + 1) * nvar + nr; + //gradTp=fabs((y[jp]-y[j])/(x[i+1]-x[i])); + //gradTm=fabs((y[j]-y[jm])/(x[i]-x[i-1])); + //dx=0.5e0*((x[i]+x[i+1])-(x[i-1]+x[i])); + //curvT=(gradTp-gradTm)/dx; + gradTp = fabs((y[jp] - y[j]) / (y[rp] - y[r])); + gradTp = fabs((y[j] - y[jm]) / (y[r] - y[rm])); + dr = 0.5e0 * (y[rp] - y[rm]); + curvT = (gradTp - gradTm) / dr; + if (curvT >= maxCurvT) { + maxCurvT = curvT; + pos = i; + } + } + return (pos); } -double maxGradPosition(const double* y, const size_t nt, - const size_t nvar, const double* x, size_t nPts){ - double maxGradT=0.0e0; - double gradT=0.0e0; - double pos=0.0e0; - size_t j,jm; - for (size_t i = 1; i =maxGradT) { - maxGradT=gradT; - pos=x[i]; - } - } - return(pos); +double maxGradPosition(const double *y, const size_t nt, + const size_t nvar, const double *x, size_t nPts) { + double maxGradT = 0.0e0; + double gradT = 0.0e0; + double pos = 0.0e0; + size_t j, jm; + for (size_t i = 1; i < nPts; i++) { + j = i * nvar + nt; + jm = (i - 1) * nvar + nt; + gradT = fabs((y[j] - y[jm]) / (x[i] - x[i - 1])); + if (gradT >= maxGradT) { + maxGradT = gradT; + pos = x[i]; + } + } + return (pos); } -int maxGradIndex(const double* y, const size_t nt, - const size_t nvar, const double* x, size_t nPts){ - double maxGradT=0.0e0; - double gradT=0.0e0; - int pos=0; - size_t j,jm; - for (size_t i = 1; i =maxGradT) { - maxGradT=gradT; - pos=i; - } - } - return(pos); +int maxGradIndex(const double *y, const size_t nt, + const size_t nvar, const double *x, size_t nPts) { + double maxGradT = 0.0e0; + double gradT = 0.0e0; + int pos = 0; + size_t j, jm; + for (size_t i = 1; i < nPts; i++) { + j = i * nvar + nt; + jm = (i - 1) * nvar + nt; + gradT = fabs((y[j] - y[jm]) / (x[i] - x[i - 1])); + if (gradT >= maxGradT) { + maxGradT = gradT; + pos = i; + } + } + return (pos); } -double maxCurvPosition(const double* y, const size_t nt, - const size_t nvar, const double* x, size_t nPts){ - double maxCurvT=0.0e0; - double gradTp=0.0e0; - double gradTm=0.0e0; - double curvT=0.0e0; - double dx=0.0e0; - double pos=0.0e0; - size_t j,jm,jp; - for (size_t i = 1; i =maxCurvT) { - maxCurvT=curvT; - pos=x[i]; - } - } - return(pos); +double maxCurvPosition(const double *y, const size_t nt, + const size_t nvar, const double *x, size_t nPts) { + double maxCurvT = 0.0e0; + double gradTp = 0.0e0; + double gradTm = 0.0e0; + double curvT = 0.0e0; + double dx = 0.0e0; + double pos = 0.0e0; + size_t j, jm, jp; + for (size_t i = 1; i < nPts - 1; i++) { + j = i * nvar + nt; + jm = (i - 1) * nvar + nt; + jp = (i + 1) * nvar + nt; + gradTp = fabs((y[jp] - y[j]) / (x[i + 1] - x[i])); + gradTm = fabs((y[j] - y[jm]) / (x[i] - x[i - 1])); + dx = 0.5e0 * ((x[i] + x[i + 1]) - (x[i - 1] + x[i])); + curvT = (gradTp - gradTm) / dx; + if (curvT >= maxCurvT) { + maxCurvT = curvT; + pos = x[i]; + } + } + return (pos); } -int maxCurvIndex(const double* y, const size_t nt, - const size_t nvar, const double* x, size_t nPts){ - double maxCurvT=0.0e0; - double gradTp=0.0e0; - double gradTm=0.0e0; - double curvT=0.0e0; - double dx=0.0e0; - int pos=0; - size_t j,jm,jp; - for (size_t i = 1; i =maxCurvT) { - maxCurvT=curvT; - pos=i; - } - } - return(pos); +int maxCurvIndex(const double *y, const size_t nt, + const size_t nvar, const double *x, size_t nPts) { + double maxCurvT = 0.0e0; + double gradTp = 0.0e0; + double gradTm = 0.0e0; + double curvT = 0.0e0; + double dx = 0.0e0; + int pos = 0; + size_t j, jm, jp; + for (size_t i = 1; i < nPts - 1; i++) { + j = i * nvar + nt; + jm = (i - 1) * nvar + nt; + jp = (i + 1) * nvar + nt; + gradTp = fabs((y[jp] - y[j]) / (x[i + 1] - x[i])); + gradTm = fabs((y[j] - y[jm]) / (x[i] - x[i - 1])); + dx = 0.5e0 * ((x[i] + x[i + 1]) - (x[i - 1] + x[i])); + curvT = (gradTp - gradTm) / dx; + if (curvT >= maxCurvT) { + maxCurvT = curvT; + pos = i; + } + } + return (pos); } -//double isothermPosition(const double* y, const double T, const size_t nt, +//double isothermPosition(const double* y, const double T, const size_t nt, // const size_t nvar, const double* x, const size_t nPts){ // double pos=x[nPts-1]; // size_t j; @@ -331,731 +336,1417 @@ int maxCurvIndex(const double* y, const size_t nt, //} //******************* scan the temperature from left to right ******************// -double isothermPosition(const double* y, const double T, const size_t nt, - const size_t nvar, const double* x, const size_t nPts){ - double pos=x[0]; - size_t j; - for (size_t i = 0; i =T) { - pos=x[i]; - break; - } - } - return(pos); +double isothermPosition(const double *y, const double T, const size_t nt, + const size_t nvar, const double *x, const size_t nPts) { + double pos = x[0]; + size_t j; + for (size_t i = 0; i < nPts; i++) { + j = i * nvar + nt; + if (y[j] >= T) { + pos = x[i]; + break; + } + } + return (pos); } -void updateSolution(double* y, double* ydot, const size_t nvar, - const double xOld[],const double xNew[],const size_t nPts){ +void updateSolution(double *y, double *ydot, const size_t nvar, + const double xOld[], const double xNew[], const size_t nPts) { + + double ytemp[nPts], ydottemp[nPts]; - double ytemp[nPts],ydottemp[nPts]; + gsl_interp_accel *acc; + gsl_spline *spline; + acc = gsl_interp_accel_alloc(); + spline = gsl_spline_alloc(gsl_interp_steffen, nPts); - gsl_interp_accel* acc; - gsl_spline* spline; - acc = gsl_interp_accel_alloc(); - spline = gsl_spline_alloc(gsl_interp_steffen, nPts); + gsl_interp_accel *accdot; + gsl_spline *splinedot; + accdot = gsl_interp_accel_alloc(); + splinedot = gsl_spline_alloc(gsl_interp_steffen, nPts); - gsl_interp_accel* accdot; - gsl_spline* splinedot; - accdot = gsl_interp_accel_alloc(); - splinedot = gsl_spline_alloc(gsl_interp_steffen, nPts); + for (size_t j = 0; j < nvar; j++) { - for (size_t j = 0; j < nvar; j++) { + for (size_t i = 0; i < nPts; i++) { + ytemp[i] = y[j + i * nvar]; + ydottemp[i] = ydot[j + i * nvar]; + } - for (size_t i = 0; i < nPts; i++) { - ytemp[i]=y[j+i*nvar]; - ydottemp[i]=ydot[j+i*nvar]; - } + gsl_spline_init(spline, xOld, ytemp, nPts); + gsl_spline_init(splinedot, xOld, ydottemp, nPts); - gsl_spline_init(spline,xOld,ytemp,nPts); - gsl_spline_init(splinedot,xOld,ydottemp,nPts); + for (size_t i = 0; i < nPts; i++) { - for (size_t i = 0; i < nPts; i++) { + y[j + i * nvar] = gsl_spline_eval(spline, xNew[i], acc); + ydot[j + i * nvar] = gsl_spline_eval(splinedot, xNew[i], accdot); + } + } - y[j+i*nvar]=gsl_spline_eval(spline,xNew[i],acc); - ydot[j+i*nvar]=gsl_spline_eval(splinedot,xNew[i],accdot); - } - } + //Exploring "fixing" boundary conditions: + //for (size_t j = 1; j < nvar; j++) { + // //printf("%15.6e\t%15.6e\n", y[j],y[j+nvar]); + // y[j]=y[j+nvar]; + // //y[j+(nPts-1)*nvar]=y[j+(nPts-2)*nvar]; + // //ydot[j+nvar]=ydot[j]; + //} + //y[0]=0.0e0; - //Exploring "fixing" boundary conditions: - //for (size_t j = 1; j < nvar; j++) { - // //printf("%15.6e\t%15.6e\n", y[j],y[j+nvar]); - // y[j]=y[j+nvar]; - // //y[j+(nPts-1)*nvar]=y[j+(nPts-2)*nvar]; - // //ydot[j+nvar]=ydot[j]; - //} - //y[0]=0.0e0; - - gsl_interp_accel_free(acc); - gsl_spline_free(spline); + gsl_interp_accel_free(acc); + gsl_spline_free(spline); - gsl_interp_accel_free(accdot); - gsl_spline_free(splinedot); + gsl_interp_accel_free(accdot); + gsl_spline_free(splinedot); } //Locate bath gas: -size_t BathGasIndex(UserData data){ - size_t index=0; - double max1; - double max=data->gas->massFraction(0); - for(size_t k=1;knsp;k++){ - max1=data->gas->massFraction(k); - if(max1>=max){ - max=max1; - index=k; - } - } - return(index+1); +size_t BathGasIndex(UserData data) { + size_t index = 0; + double max1; + double max = data->gas->massFraction(0); + for (size_t k = 1; k < data->nsp; k++) { + max1 = data->gas->massFraction(k); + if (max1 >= max) { + max = max1; + index = k; + } + } + return (index + 1); } //Locate Oxidizer: -size_t oxidizerIndex(UserData data){ - size_t index=0; - for(size_t k=1;knsp;k++){ - if(data->gas->speciesName(k-1)=="O2"){ - index=k; - } - } - return(index); +size_t oxidizerIndex(UserData data) { + size_t index = 0; + for (size_t k = 1; k < data->nsp; k++) { + if (data->gas->speciesName(k - 1) == "O2") { + index = k; + } + } + return (index); } //Locate OH: -size_t OHIndex(UserData data){ - size_t index=0; - for(size_t k=1;knsp;k++){ - if(data->gas->speciesName(k-1)=="OH"){ - index=k; - } - } - return(index); +size_t OHIndex(UserData data) { + size_t index = 0; + for (size_t k = 1; k < data->nsp; k++) { + if (data->gas->speciesName(k - 1) == "OH") { + index = k; + } + } + return (index); } //Locate HO2: -size_t HO2Index(UserData data){ - size_t index=0; - for(size_t k=1;knsp;k++){ - if(data->gas->speciesName(k-1)=="HO2"){ - index=k; - } - } - return(index); +size_t HO2Index(UserData data) { + size_t index = 0; + for (size_t k = 1; k < data->nsp; k++) { + if (data->gas->speciesName(k - 1) == "HO2") { + index = k; + } + } + return (index); } //Locate species index: -size_t specIndex(UserData data,char *specName){ - size_t index=0; - for(size_t k=1;knsp;k++){ - if(data->gas->speciesName(k-1)==specName){ - index=k; - } - } - return(index); +/*1-based index*/ +size_t specIndex(UserData data, const char *specName) { + size_t index = 0; + for (size_t k = 1; k <= data->nsp; k++) { + if (data->gas->speciesName(k - 1) == specName) { + index = k; + } + } + return (index); } -int setAlgebraicVariables(N_Vector* id, UserData data,const double* ydata){ - double *iddata; - char* specPtr[2]; - - N_VConst(ONE, *id); - iddata = N_VGetArrayPointer_OpenMP(*id); - data->k_bath=BathGasIndex(data); - data->k_oxidizer=oxidizerIndex(data); - data->k_OH=OHIndex(data); - data->k_HO2=HO2Index(data); - //use char* pointer to get the address - for(int i=0;i<2;i++){ - specPtr[i] = data->dropSpec[i]; - } - data->k_drop[0]=specIndex(data,specPtr[0]); - data->k_drop[1]=specIndex(data,specPtr[1]); - - printf("Oxidizer index: %lu\n",data->k_oxidizer); - printf("Bath gas index:%lu\n",data->k_bath); - printf("Droplet species index:%lu,%lu\n",data->k_drop[0],data->k_drop[1]); - for (size_t i = 1; i <=data->npts; i++) { - /*Algebraic variables: indicated by ZERO.*/ - Rid(i)=ZERO; - Pid(i)=ZERO; - Yid(i,data->k_bath)=ZERO; - Mdotid(i)=ZERO; - } - Mdotid(1)=ZERO; - Rid(1)=ONE; - Yid(1,data->k_drop[0])=ZERO; - Yid(1,data->k_drop[1])=ZERO; - Tid(data->npts)=ZERO; - if(data->constantPressure){ - Pid(data->npts)=ONE; - }else{ - Pid(data->npts)=ZERO; - Rid(data->npts)=ONE; - } - if(data->dirichletInner){ - Tid(1)=ZERO; - }else{ - //double T_boil = getLiquidMaxT(data->dropMole,P(1)); - //if(T(1) <= T_boil){ - // Tid(1)=ONE; - //}else{ - // Tid(1)=ZERO; - //} - Tid(1)=ONE; - } - if(data->dirichletOuter){ - for (size_t k = 1; k <=data->nsp; k++) { - if(k!=data->k_bath){ - Yid(data->npts,k)=ONE; - } - Yid(1,k)=ZERO; - Tid(data->npts)=ONE; - } - }else{ - for (size_t k = 1; k <=data->nsp; k++){ - Yid(1,k)=ZERO; - Yid(data->npts,k)=ZERO; - Tid(data->npts)=ZERO; - } - } - return(0); +/*a similar function will be used*/ +/*therefore the original function will be commented out*/ +// int setAlgebraicVariables(N_Vector* id, UserData data,const double* ydata){ +// double *iddata; +// //char* specPtr[2]; + +// N_VConst(ONE, *id); +// iddata = N_VGetArrayPointer_OpenMP(*id); +// data->k_bath=BathGasIndex(data); +// data->k_oxidizer=oxidizerIndex(data); +// data->k_OH=OHIndex(data); +// data->k_HO2=HO2Index(data); +// /*use char* pointer to get the address*/ +// // for(int i=0;i<2;i++){ +// // specPtr[i] = data->dropSpec[i]; +// // } +// // data->k_drop[0]=specIndex(data,specPtr[0]); +// // data->k_drop[1]=specIndex(data,specPtr[1]); + +// for (size_t i = 0; i < data->dropMole.size(); i++){ +// size_t index = specIndex(data,data->dropSpec[i]); +// data->k_drop.push_back(index); +// } + +// printf("Oxidizer index: %lu\n",data->k_oxidizer); +// printf("Bath gas index:%lu\n",data->k_bath); +// printf("Droplet species index: "); +// for (size_t i = 0; i < data->dropMole.size(); i++) +// { +// printf("%lu\t",data->k_drop[i]); +// } +// printf("\n"); + +// /*set governing equations' id*/ +// for (size_t i = 1; i <=data->npts; i++) { +// /*Algebraic variables: indicated by ZERO.*/ +// Rid(i)=ZERO; +// Pid(i)=ZERO; +// Yid(i,data->k_bath)=ZERO; +// Mdotid(i)=ZERO; +// } +// Mdotid(1)=ZERO; +// Rid(1)=ONE; +// Yid(1,data->k_drop[0])=ZERO; +// Yid(1,data->k_drop[1])=ZERO; +// Tid(data->npts)=ZERO; +// if(data->constantPressure){ +// Pid(data->npts)=ONE; +// }else{ +// Pid(data->npts)=ZERO; +// Rid(data->npts)=ONE; +// } +// if(data->dirichletInner){ +// Tid(1)=ZERO; +// }else{ +// //double T_boil = getLiquidMaxT(data->dropMole,P(1)); +// //if(T(1) <= T_boil){ +// // Tid(1)=ONE; +// //}else{ +// // Tid(1)=ZERO; +// //} +// Tid(1)=ONE; +// } +// if(data->dirichletOuter){ +// for (size_t k = 1; k <=data->nsp; k++) { +// if(k!=data->k_bath){ +// Yid(data->npts,k)=ONE; +// } +// Yid(1,k)=ZERO; +// Tid(data->npts)=ONE; +// } +// }else{ +// for (size_t k = 1; k <=data->nsp; k++){ +// Yid(1,k)=ZERO; +// Yid(data->npts,k)=ZERO; +// Tid(data->npts)=ZERO; +// } +// } +// return(0); +// } + +int setAlgebraicVariables(N_Vector *id, UserData data, const double *ydata) { + double *iddata; + //char* specPtr[2]; + + N_VConst(ONE, *id); + iddata = N_VGetArrayPointer_OpenMP(*id); + data->k_bath = BathGasIndex(data); + data->k_oxidizer = oxidizerIndex(data); + data->k_OH = OHIndex(data); + data->k_HO2 = HO2Index(data); + /*use char* pointer to get the address*/ + // for(int i=0;i<2;i++){ + // specPtr[i] = data->dropSpec[i]; + // } + // data->k_drop[0]=specIndex(data,specPtr[0]); + // data->k_drop[1]=specIndex(data,specPtr[1]); + + for (size_t i = 0; i < data->dropMole.size(); i++) { + size_t index = 0; + for (size_t k = 1; k <= data->nsp; k++) { + if (data->gas->speciesName(k - 1) == data->dropSpec[i]) { + index = k; + } + } +// size_t index = specIndex(data, data->dropSpec[i].c_str()); + data->k_drop.push_back(index); + } + + printf("Oxidizer index: %lu\n", data->k_oxidizer); + printf("Bath gas index:%lu\n", data->k_bath); + printf("Droplet species index: "); + + for(auto & arg : data->k_drop){ + printf("%lu,\t",arg) ; + } + printf("\n"); + + /*set governing equations' id*/ + for (size_t i = 1; i <= data->npts; i++) { + /*Algebraic variables: indicated by ZERO.*/ + Rid(i) = ZERO; + Pid(i) = ZERO; + Yid(i, data->k_bath) = ZERO; + Mdotid(i) = ZERO; + Tid(i) = ONE; + } + Mdotid(1) = ZERO; + + /*set radius ids*/ + Rid(1) = ONE; + Rid(data->l_npts) = ONE; + + /*set temperature ids*/ + Tid(1) = ZERO; + Tid(data->l_npts) = ZERO; + Tid(data->l_npts + 1) = ZERO; + + /*set liquid phase mass fraction (y) ids*/ + if (data->dropType == 0) { + for (size_t k = 1; k <= data->nsp; k++) { + for (size_t i = 1; i <= data->l_npts; i++) { + if (i == 1) { + Yid(i, k) = ONE; + } else { + Yid(i, k) = ZERO; + } + } + } + } else { + for (size_t i = 1; i <= data->l_npts; i++) { + for (size_t k = 1; k <= data->nsp; k++) { + if (i == 1) { + if (k == data->k_drop[0] || k == data->k_drop[1]) { + Yid(i, k) = ZERO; + } else { + Yid(i, k) = ONE; + } + } else if (i == data->l_npts) { + Yid(i, k) = ZERO; + } else { + if (k == data->k_drop[0]) { + Yid(i, k) = ONE; + } else { + Yid(i, k) = ZERO; + } + } + } + } + + } + +// for (size_t k = 1; k <= data->nsp; k++) { +// Yid(data->l_npts + 1, k) = ZERO; +// } + + /*set gas phase mass fraction (y) ids*/ + for (size_t i = (data->l_npts + 1); i <= (data->npts - 1); i++) { + for (size_t k = 1; k <= data->nsp; k++) { + if (i == (data->l_npts + 1)) { + Yid(i, k) = ZERO; + } else { + if (k == data->k_bath) { + Yid(i, k) = ZERO; + } else { + Yid(i, k) = ONE; + } + } + } + } + + //Yid(1,data->k_drop[0])=ZERO; + //Yid(1,data->k_drop[1])=ZERO; + //Tid(data->npts)=ZERO; + + // if(data->dirichletInner){ + // Tid(1)=ZERO; + // }else{ + // //double T_boil = getLiquidMaxT(data->dropMole,P(1)); + // //if(T(1) <= T_boil){ + // // Tid(1)=ONE; + // //}else{ + // // Tid(1)=ZERO; + // //} + // Tid(1)=ONE; + // } + if (data->constantPressure) { + Pid(data->npts) = ONE; + } else { + Pid(data->npts) = ZERO; + /*Rres(npts) seems to be algebric all the time?*/ + Rid(data->npts) = ONE; + } + if (data->dirichletOuter) { + for (size_t k = 1; k <= data->nsp; k++) { + if (k != data->k_bath) { + Yid(data->npts, k) = ONE; + } + //Yid(1,k)=ZERO; + Tid(data->npts) = ONE; + } + } else { + for (size_t k = 1; k <= data->nsp; k++) { + //Yid(1,k)=ZERO; + Yid(data->npts, k) = ZERO; + Tid(data->npts) = ZERO; + } + } + + printIddata(data,iddata); + return (0); } -inline double calc_area(double x,int* i){ - switch (*i) { - case 0: - return(ONE); - case 1: - return(x); - case 2: - return(x*x); - default: - return(ONE); - } +inline double calc_area(double x, int *i) { + switch (*i) { + case 0: + return (ONE); + case 1: + return (x); + case 2: + return (x * x); + default: + return (ONE); + } } +/*Similar to function:"setInitialCondition"*/ +/*"readInitialCondition" will also be revised here for two-phase LTORC*/ +// void readInitialCondition(FILE* input, double* ydata, const size_t nvar, const size_t nr, const size_t nPts, double Rg){ + +// FILE* output;output=fopen("test.dat","w"); + +// size_t bufLen=10000; +// size_t nRows=0; +// size_t nColumns=nvar; + +// char buf[bufLen]; +// char buf1[bufLen]; +// char comment[1]; +// char *ret; + +// while (fgets(buf,bufLen, input)!=NULL){ +// comment[0]=buf[0]; +// if(strncmp(comment,"#",1)!=0){ +// nRows++; +// } +// } +// rewind(input); + +// printf("nRows: %ld\n", nRows); +// double y[nRows*nColumns]; + +// size_t i=0; +// while (fgets(buf,bufLen, input)!=NULL){ +// comment[0]=buf[0]; +// if(strncmp(comment,"#",1)==0){ +// } +// else{ +// ret=strtok(buf,"\t"); +// size_t j=0; +// y[i*nColumns+j]=(double)(atof(ret)); +// j++; +// while(ret!=NULL){ +// ret=strtok(NULL,"\t"); +// if(jnpts; i++) { - data->gas->setState_TPY(T(i), P(i), &Y(i,1)); - rho=data->gas->density(); - //psi(i)=psi(i-1)+rho*(R(i)-R(i-1))*calc_area(HALF*(R(i)+R(i-1)),&m); - mass+=rho*(R(i)-R(i-1))*calc_area(R(i),&data->metric); - } - return(mass); + double ratio = pow(Rg,1.0/NN); + for (size_t ii = (l_nPts + 1); ii <= (nPts - 2); ii++) { + xNew[ii] = xNew[ii - 1] + dX0 * pow(ratio,(ii-l_nPts-1)) ; + } + xNew[nPts - 1] = xOld[nRows - 1]; + + /*pass variable data from ytemp[] to ydata[] array using spline interpolation*/ + /*interpolate the liquid phase state variables with old array of size (interII+1)*/ + double ytemp0[interII + 1]; + double xOld0[interII + 1]; + std::copy(xOld, xOld + interII + 1, xOld0); + gsl_interp_accel *acc; + gsl_spline *spline; + acc = gsl_interp_accel_alloc(); + spline = gsl_spline_alloc(gsl_interp_steffen, interII + 1); + for (size_t j = 0; j < nColumns; j++) { + for (size_t k = 0; k < (interII + 1); k++) { + ytemp0[k] = y[j + k * nColumns]; + } + gsl_spline_init(spline, xOld0, ytemp0, interII + 1); + + for (size_t k = 0; k < l_nPts; k++) { + ydata[j + k * nColumns] = gsl_spline_eval(spline, xNew[k], acc); + } + } + gsl_interp_accel_free(acc); + gsl_spline_free(spline); + + /*interpolate the gas phase state variables with old array of size (nRows-interII-1)*/ + double ytemp1[nRows - interII - 1]; + double xOld1[nRows - interII - 1]; + std::copy(xOld + interII + 1, xOld + nRows, xOld1); + gsl_interp_accel *acc1; + gsl_spline *spline1; + acc1 = gsl_interp_accel_alloc(); + spline1 = gsl_spline_alloc(gsl_interp_steffen, nRows - interII - 1); + for (size_t j = 0; j < nColumns; j++) { + + for (size_t k = (interII + 1); k < nRows; k++) { + // ytemp[k]=y[j+k*nColumns]; + ytemp1[k - interII - 1] = y[j + k * nColumns]; + } + + gsl_spline_init(spline1, xOld1, ytemp1, nRows - interII - 1); + + for (size_t k = l_nPts; k < nPts; k++) { + ydata[j + k * nColumns] = gsl_spline_eval(spline1, xNew[k], acc); + } + } + gsl_interp_accel_free(acc1); + gsl_spline_free(spline1); } +double systemMass(double *ydata, UserData data) { + double mass = 0.0e0; + double rho; + for (size_t i = 2; i <= data->npts; i++) { + data->gas->setState_TPY(T(i), P(i), &Y(i, 1)); + rho = data->gas->density(); + //psi(i)=psi(i-1)+rho*(R(i)-R(i-1))*calc_area(HALF*(R(i)+R(i-1)),&m); + mass += rho * (R(i) - R(i - 1)) * calc_area(R(i), &data->metric); + } + return (mass); +} -int initializePsiGrid(double* ydata, double* psidata, UserData data){ +/*a different function:initializePsiEtaGrid is implement*/ +/*similar to the following function, it create a psi grid in the gas phase*/ +/*and a eta grid in the liquid phase*/ +int initializePsiGrid(double *ydata, double *psidata, UserData data) { - double rho,rhom; - /*Create a psi grid that corresponds CONSISTENTLY to the spatial grid + double rho, rhom; + /*Create a psi grid that corresponds CONSISTENTLY to the spatial grid * "R" created above. Note that the Lagrangian variable psi has units * of kg. */ - psi(1)=ZERO; - for (size_t i = 2; i <=data->npts; i++) { - data->gas->setState_TPY(T(i), P(i), &Y(i,1)); - rho=data->gas->density(); - data->gas->setState_TPY(T(i-1), P(i-1), &Y(i-1,1)); - rhom=data->gas->density(); - //psi(i)=psi(i-1)+rho*(R(i)-R(i-1))*calc_area(HALF*(R(i)+R(i-1)),&data->metric); - //psi(i)=psi(i-1)+rho*(R(i)-R(i-1))*calc_area(R(i),&data->metric); - psi(i)=psi(i-1)+(R(i)-R(i-1))*(rho*calc_area(R(i),&data->metric)+rhom*calc_area(R(i-1),&data->metric))/TWO; - } - - /*The mass of the entire system is the value of psi at the last grid + psi(1) = ZERO; + for (size_t i = 2; i <= data->npts; i++) { + data->gas->setState_TPY(T(i), P(i), &Y(i, 1)); + rho = data->gas->density(); + data->gas->setState_TPY(T(i - 1), P(i - 1), &Y(i - 1, 1)); + rhom = data->gas->density(); + //psi(i)=psi(i-1)+rho*(R(i)-R(i-1))*calc_area(HALF*(R(i)+R(i-1)),&data->metric); + //psi(i)=psi(i-1)+rho*(R(i)-R(i-1))*calc_area(R(i),&data->metric); + psi(i) = psi(i - 1) + (R(i) - R(i - 1)) * + (rho * calc_area(R(i), &data->metric) + rhom * calc_area(R(i - 1), &data->metric)) / TWO; + } + + /*The mass of the entire system is the value of psi at the last grid * point. Normalize psi by this mass so that it varies from zero to * one. This makes psi dimensionless. So the mass needs to be * multiplied back in the approporiate places in the governing * equations so that units match.*/ - data->mass=psi(data->npts); - for (size_t i = 1; i <=data->npts; i++) { - psi(i)=psi(i)/data->mass; - } - return(0); + data->mass = psi(data->npts); + for (size_t i = 1; i <= data->npts; i++) { + psi(i) = psi(i) / data->mass; + } + return (0); } +/*create the psi grid in the gas phase and eta grid in the liquid phase*/ +/*note: psi has units of kg. while eta is dimensionless*/ +int initializePsiEtaGrid(double *ydata, double *psidata, UserData data) { + double rho, rhom, rhop; + /*Create a psi grid that corresponds CONSISTENTLY to the spatial grid + * "R" created above. Note that the Lagrangian variable psi has units + * of kg. */ + /*create the psi grid in gas phase*/ + psi(data->l_npts + 1) = ZERO; + for (size_t i = data->l_npts + 2; i <= data->npts; i++) { + data->gas->setState_TPY(T(i), P(i), &Y(i, 1)); + rho = data->gas->density(); + data->gas->setState_TPY(T(i - 1), P(i - 1), &Y(i - 1, 1)); + rhom = data->gas->density(); + //psi(i)=psi(i-1)+rho*(R(i)-R(i-1))*calc_area(HALF*(R(i)+R(i-1)),&data->metric); + //psi(i)=psi(i-1)+rho*(R(i)-R(i-1))*calc_area(R(i),&data->metric); + psi(i) = psi(i - 1) + (R(i) - R(i - 1)) * + (rho * calc_area(R(i), &data->metric) + rhom * calc_area(R(i - 1), &data->metric)) / TWO; + } + + /*create the \eta grid for liquid phase*/ + /*for the time being, liquid phase species are hard coded*/ + std::vector composition = components(data->dropType); + psi(data->l_npts) = ZERO; + if (data->dropType == 0) { + for (size_t i = data->l_npts - 1; i >= 1; i--) { + rho = getLiquidDensity(T(i), P(i), composition); + rhop = getLiquidDensity(T(i + 1), P(i + 1), composition); + psi(i) = psi(i + 1) + (R(i + 1) - R(i)) * + (rho * calc_area(R(i), &data->metric) + rhop * calc_area(R(i + 1), &data->metric)) / + TWO; + } + } else if (data->dropType == 1) { + for (size_t i = data->l_npts - 1; i >= 1; i--) { + std::vector moleFrac, moleFracp; + moleFrac = getLiquidmolevec(data, ydata, i); + moleFracp = getLiquidmolevec(data, ydata, i + 1); + rho = getLiquidDensity(T(i), P(i), composition, moleFrac); + rhop = getLiquidDensity(T(i + 1), P(i + 1), composition, moleFracp); + psi(i) = psi(i + 1) + (R(i + 1) - R(i)) * + (rho * calc_area(R(i), &data->metric) + rhop * calc_area(R(i + 1), &data->metric)) / + TWO; + } + } + /*according to the mehtod described by Stauch et al.*/ + /*eta should be dimensionless, so we normalize the eta with total mass of droplet*/ + double dropmass = psi(1); + for (size_t i = data->l_npts; i >= 1; i--) { + psi(i) = psi(i) / dropmass; + } + + /*The mass of the entire system is the value of psi at the last grid + * point. Normalize psi by this mass so that it varies from zero to + * one. This makes psi dimensionless. So the mass needs to be + * multiplied back in the approporiate places in the governing + * equations so that units match.*/ + + // data->mass=psi(data->npts); + // for (size_t i = 1; i <=data->npts; i++) { + // psi(i)=psi(i)/data->mass; + // } + -int setInitialCondition(N_Vector* y, - N_Vector* ydot, - UserData data){ - double* ydata; - double* ydotdata; - double* psidata; - double* innerMassFractionsData, Rd, massDrop; - double rhomhalf, lambdamhalf, YVmhalf[data->nsp]; - double f=ZERO; - double g=ZERO; - - double perturb,rho; - double epsilon=ZERO; - int m,ier; - ydata = N_VGetArrayPointer_OpenMP(*y); - ydotdata = N_VGetArrayPointer_OpenMP(*ydot); - innerMassFractionsData = data->innerMassFractions; - Rd = data->Rd; - massDrop = data->massDrop; - - //Mass of droplet - //massDrop=1.0/3.0*Rd*Rd*Rd*997.0; //TODO: The density of the droplet should be a user input - //massDrop=1.0/3.0*Rd*Rd*Rd*684.0; //TODO:The density of the droplet(n-heptane) should be a user input - massDrop = 1.0/3.0*Rd*Rd*Rd*data->dropRho; - if(data->adaptiveGrid){ - psidata = data->grid->xOld; - } - else{ - psidata = data->uniformGrid; - } - - m=data->metric; - - data->innerTemperature=data->initialTemperature; - for (size_t k = 1; k <=data->nsp; k++) { - innerMassFractionsData[k-1]=data->gas->massFraction(k-1); - } - - //Define Grid: - double dR=(data->domainLength)/((double)(data->npts)-1.0e0); - double dv=(pow(data->domainLength,1+data->metric)-pow(data->firstRadius*data->domainLength,1+data->metric))/((double)(data->npts)-1.0e0); - - //Initialize the R(i),T(i)(data->initialTemperature),Y(i,k),P(i) - for (size_t i = 1; i <=data->npts; i++) { - if(data->metric==0){ - R(i)=Rd+(double)((i-1)*dR); - }else{ - if(i==1){ - R(i)=ZERO; - }else if(i==2){ - R(i)=data->firstRadius*data->domainLength; - }else{ - R(i)=pow(pow(R(i-1),1+data->metric)+dv,1.0/((double)(1+data->metric))); - } - } - T(i)=data->initialTemperature; - for (size_t k = 1; k <=data->nsp; k++) { - Y(i,k)=data->gas->massFraction(k-1); //Indexing different in Cantera - } - P(i)=data->initialPressure*Cantera::OneAtm; - } - R(data->npts)=data->domainLength+data->Rd; + return (0); +} + +/*A different setInitialCondition is implemented based on the problemType =2 */ +/*As such, the following function is commented*/ +// int setInitialCondition(N_Vector* y, +// N_Vector* ydot, +// UserData data){ +// double* ydata; +// double* ydotdata; +// double* psidata; +// double* innerMassFractionsData, Rd, massDrop; +// double rhomhalf, lambdamhalf, YVmhalf[data->nsp]; +// double f=ZERO; +// double g=ZERO; + +// double perturb,rho; +// double epsilon=ZERO; +// int m,ier; +// ydata = N_VGetArrayPointer_OpenMP(*y); +// ydotdata = N_VGetArrayPointer_OpenMP(*ydot); +// innerMassFractionsData = data->innerMassFractions; +// Rd = data->Rd; +// // massDrop = data->massDrop; + +// //Mass of droplet +// //massDrop=1.0/3.0*Rd*Rd*Rd*997.0; //TODO: The density of the droplet should be a user input +// // massDrop=1.0/3.0*Rd*Rd*Rd*684.0; //TODO:The density of the droplet(n-heptane) should be a user input +// // massDrop = 1.0/3.0*Rd*Rd*Rd*data->dropRho; +// if(data->adaptiveGrid){ +// psidata = data->grid->xOld; +// } +// else{ +// psidata = data->uniformGrid; +// } + +// m=data->metric; + +// data->innerTemperature=data->initialTemperature; +// for (size_t k = 1; k <=data->nsp; k++) { +// innerMassFractionsData[k-1]=data->gas->massFraction(k-1); +// } + +// //Define Grid: +// double dR=(data->domainLength)/((double)(data->npts)-1.0e0); +// double dv=(pow(data->domainLength,1+data->metric)-pow(data->firstRadius*data->domainLength,1+data->metric))/((double)(data->npts)-1.0e0); + +// //Initialize the R(i),T(i)(data->initialTemperature),Y(i,k),P(i) +// for (size_t i = 1; i <=data->npts; i++) { +// if(data->metric==0){ +// R(i)=Rd+(double)((i-1)*dR); +// }else{ +// if(i==1){ +// R(i)=ZERO; +// }else if(i==2){ +// R(i)=data->firstRadius*data->domainLength; +// }else{ +// R(i)=pow(pow(R(i-1),1+data->metric)+dv,1.0/((double)(1+data->metric))); +// } +// } +// T(i)=data->initialTemperature; +// for (size_t k = 1; k <=data->nsp; k++) { +// Y(i,k)=data->gas->massFraction(k-1); //Indexing different in Cantera +// } +// P(i)=data->initialPressure*Cantera::OneAtm; +// } +// R(data->npts)=data->domainLength+data->Rd; + +// // /********** test R(i) and the volumn between grids *****************/ +// // printf("Print the first 4 R(i)s and volumn between them: \n") ; +// // printf("Grids: 1st:%2.6e,2nd:%2.6e,3rd:%2.6e,4th:%2.6e \n",R(1),R(2),R(3),R(4)); +// // double v1,v2,v3,v4,v5; +// // v1 =pow(R(2),1+data->metric) - pow(R(1),1+data->metric); +// // v2 =pow(R(3),1+data->metric) - pow(R(2),1+data->metric); +// // v3 =pow(R(4),1+data->metric) - pow(R(3),1+data->metric); +// // v4 =pow(R(5),1+data->metric) - pow(R(4),1+data->metric); +// // v5 =pow(R(6),1+data->metric) - pow(R(5),1+data->metric); +// // printf("Volumn: 1st:%2.6e,2nd:%2.6e,3rd:%2.6e,4th:%2.6e,5th:%2.6e\n",v1,v2,v3,v4,v5) ; + + +// double Tmax; +// double Tmin=data->initialTemperature; +// double w=data->mixingWidth; +// double YN2=ZERO; +// double YO2=ZERO; +// double YFuel,YOxidizer,sum; + +// //if(data->problemType==0){ +// // data->gas->equilibrate("HP"); +// // data->maxTemperature=data->gas->temperature(); +// //} +// //else if(data->problemType==1){ +// // /*Premixed Combustion: Equilibrium products comprise ignition +// // * kernel at t=0. The width of the kernel is "mixingWidth" +// // * shifted by "shift" from the center.*/ +// // data->gas->equilibrate("HP"); +// // Tmax=data->gas->temperature(); +// // for (size_t i = 1; i <=data->npts; i++) { +// // g=HALF*(tanh((R(i)-data->shift)/w)+ONE); //increasing function of x +// // f=ONE-g; //decreasing function of x +// // T(i)=(Tmax-Tmin)*f+Tmin; +// // for (size_t k = 1; k <=data->nsp; k++) { +// // Y(i,k)=(data->gas->massFraction(k-1)-Y(i,k))*f+Y(i,k); +// // } +// // } +// // if(data->dirichletOuter){ +// // T(data->npts)=data->wallTemperature; +// // } +// //} +// //else if(data->problemType==2){ +// // FILE* input; +// // if(input=fopen("initialCondition.dat","r")){ +// // readInitialCondition(input, ydata, data->nvar, data->nr, data->npts); +// // fclose(input); +// // } +// // else{ +// // printf("file initialCondition.dat not found!\n"); +// // return(-1); +// // } +// //} + +// initializePsiGrid(ydata,psidata,data); + +// if(data->adaptiveGrid){ +// // if(data->problemType!=0){ +// // data->grid->position=maxGradPosition(ydata, data->nt, data->nvar, +// // data->grid->xOld, data->npts); +// // //data->grid->position=maxCurvPosition(ydata, data->nt, data->nvar, +// // // data->grid->xOld, data->npts); +// // } +// // else{ +// // } +// if(data->problemType!=3){ +// data->grid->position=0.0e0; +// double x=data->grid->position+data->gridOffset*data->grid->leastMove; +// printf("New grid center:%15.6e\n",x); + +// ier=reGrid(data->grid, x); +// if(ier==-1)return(-1); + +// updateSolution(ydata, ydotdata, data->nvar, +// data->grid->xOld,data->grid->x,data->npts); +// storeGrid(data->grid->x,data->grid->xOld,data->npts); +// } +// } +// else{ +// double Rg = data->Rg, dpsi0; +// int NN = data->npts-2; +// double psiNew[data->npts]; + +// dpsi0 = (pow(Rg,1.0/NN) - 1.0)/(pow(Rg,(NN+1.0)/NN) - 1.0); +// psiNew[0] = 0; +// for (size_t i = 1; i < data->npts-1; i++) { +// psiNew[i]=psiNew[i-1]+dpsi0*pow(Rg,(i-1.0)/NN); +// } +// psiNew[data->npts-1] = 1.0; +// printf("Last point:%15.6e\n",psiNew[data->npts-1]); +// updateSolution(ydata, ydotdata, data->nvar, +// data->uniformGrid,psiNew,data->npts); +// storeGrid(psiNew,data->uniformGrid,data->npts); + +// //double psiNew[data->npts]; +// //double dpsi=1.0e0/((double)(data->npts)-1.0e0); +// //for (size_t i = 0; i < data->npts; i++) { +// // psiNew[i]=(double)(i)*dpsi; +// //} +// //printf("Last point:%15.6e\n",psiNew[data->npts-1]); +// //updateSolution(ydata, ydotdata, data->nvar, +// // data->uniformGrid,psiNew,data->npts); +// //storeGrid(psiNew,data->uniformGrid,data->npts); +// } + +// if(data->problemType==0){ +// data->gas->equilibrate("HP"); +// data->maxTemperature=data->gas->temperature(); +// } +// else if(data->problemType==1){ +// /*Premixed Combustion: Equilibrium products comprise ignition +// * kernel at t=0. The width of the kernel is "mixingWidth" +// * shifted by "shift" from the center.*/ +// data->gas->equilibrate("HP"); +// Tmax=data->gas->temperature(); +// for (size_t i = 1; i <=data->npts; i++) { +// g=HALF*(tanh((R(i)-data->shift)/w)+ONE); //increasing function of x +// f=ONE-g; //decreasing function of x +// T(i)=(Tmax-Tmin)*f+Tmin; +// for (size_t k = 1; k <=data->nsp; k++) { +// Y(i,k)=(data->gas->massFraction(k-1)-Y(i,k))*f+Y(i,k); +// } +// } +// if(data->dirichletOuter){ +// T(data->npts)=data->wallTemperature; +// } +// } +// else if(data->problemType==2){ +// FILE* input; +// if(input=fopen("initialCondition.dat","r")){ +// readInitialCondition(input, ydata, data->nvar, data->nr, data->npts, data->Rg); +// fclose(input); +// } +// else{ +// printf("file initialCondition.dat not found!\n"); +// return(-1); +// } +// initializePsiGrid(ydata,psidata,data); +// } +// else if(data->problemType==3){ +// FILE* input; +// if(input=fopen("restart.bin","r")){ +// readRestart(y, ydot, input, data); +// fclose(input); +// printf("Restart solution loaded!\n"); +// printf("Problem starting at t=%15.6e\n",data->tNow); +// return(0); +// } +// else{ +// printf("file restart.bin not found!\n"); +// return(-1); +// } +// } + +// if(data->reflectProblem){ +// double temp; +// int j=1; +// while (data->npts+1-2*j>=0) { +// temp=T(j); +// T(j)=T(data->npts+1-j); +// T(data->npts+1-j)=temp; +// for (size_t k = 1; k <=data->nsp; k++) { +// temp=Y(j,k); +// Y(j,k)=Y(data->npts+1-j,k); +// Y(data->npts+1-j,k)=temp; +// } +// j=j+1; +// } +// } + +// /*Floor small values to zero*/ +// for (size_t i = 1; i <=data->npts; i++) { +// for (size_t k = 1; k <=data->nsp; k++) { +// if(fabs(Y(i,k))<=data->massFractionTolerance){ +// Y(i,k)=0.0e0; +// } +// } +// } + +// //Set grid to location of maximum curvature calculated by r instead of x: +// if(data->adaptiveGrid){ +// //data->grid->position=maxCurvPosition(ydata, data->nt, data->nvar, +// // data->grid->x, data->npts); +// int maxCurvII = 0; +// maxCurvII = maxCurvIndexR(ydata,data->nt,data->nvar,data->nr,data->npts); + +// data->grid->position = data->grid->x[maxCurvII]; +// ier=reGrid(data->grid, data->grid->position); +// updateSolution(ydata, ydotdata, data->nvar, +// data->grid->xOld,data->grid->x,data->npts); +// storeGrid(data->grid->x,data->grid->xOld,data->npts); + +// /******** Test the maxCurvPosition and related variables *******/ +// printf("The maxCurvPositition(based on r) is : %.6f,Temperature is : %.3f \n",data->grid->position,T(maxCurvII+1)); +// } + + +// /*Ensure consistent boundary conditions*/ +// //T(1)=T(2); +// //for (size_t k = 1; k <=data->nsp; k++) { +// // Y(1,k)=Y(2,k); +// // Y(data->npts,k)=Y(data->npts-1,k); +// //} + +// return(0); +// } + +/*Revise the setInitialCondition function to be suitable for two-phase TORC*/ +int setInitialCondition(N_Vector *y, + N_Vector *ydot, + UserData data) { + double *ydata; + double *ydotdata; + double *psidata; + double *innerMassFractionsData, Rd, massDrop; + double rhomhalf, lambdamhalf, YVmhalf[data->nsp]; + double f = ZERO; + double g = ZERO; + + double perturb, rho; + double epsilon = ZERO; + int m, ier; + ydata = N_VGetArrayPointer_OpenMP(*y); + ydotdata = N_VGetArrayPointer_OpenMP(*ydot); + innerMassFractionsData = data->innerMassFractions; + Rd = data->Rd; + // massDrop = data->massDrop; + + //Mass of droplet + // massDrop=1.0/3.0*Rd*Rd*Rd*997.0; //TODO: The density of the droplet should be a user input + // massDrop=1.0/3.0*Rd*Rd*Rd*684.0; //TODO:The density of the droplet(n-heptane) should be a user input + // massDrop = 1.0/3.0*Rd*Rd*Rd*data->dropRho; + if (data->adaptiveGrid) { + psidata = data->grid->xOld; + } else { + psidata = data->uniformGrid; + } + + m = data->metric; + + data->innerTemperature = data->initialTemperature; + for (size_t k = 1; k <= data->nsp; k++) { + innerMassFractionsData[k - 1] = data->gas->massFraction(k - 1); + } + + //Define Grid: + double dR = (data->domainLength) / ((double) (data->g_npts) - 1.0e0); + double dv = (pow(data->domainLength, 1 + data->metric) - + pow(data->firstRadius * data->domainLength, 1 + data->metric)) / ((double) (data->g_npts) - 1.0e0); + + + // //Initialize the R(i),T(i)(data->initialTemperature),Y(i,k),P(i) + // for (size_t i = 1; i <=data->npts; i++) { + // if(data->metric==0){ + // R(i)=Rd+(double)((i-1)*dR); + // }else{ + // if(i==1){ + // R(i)=ZERO; + // }else if(i==2){ + // R(i)=data->firstRadius*data->domainLength; + // }else{ + // R(i)=pow(pow(R(i-1),1+data->metric)+dv,1.0/((double)(1+data->metric))); + // } + // } + // T(i)=data->initialTemperature; + // for (size_t k = 1; k <=data->nsp; k++) { + // Y(i,k)=data->gas->massFraction(k-1); //Indexing different in Cantera + // } + // P(i)=data->initialPressure*Cantera::OneAtm; + // } + // R(data->npts)=data->domainLength+data->Rd; + + // /********** test R(i) and the volumn between grids *****************/ -// printf("Print the first 4 R(i)s and volumn between them: \n") ; +// printf("Print the first 4 R(i)s and volumn between them: \n") ; // printf("Grids: 1st:%2.6e,2nd:%2.6e,3rd:%2.6e,4th:%2.6e \n",R(1),R(2),R(3),R(4)); -// double v1,v2,v3,v4,v5; +// double v1,v2,v3,v4,v5; // v1 =pow(R(2),1+data->metric) - pow(R(1),1+data->metric); // v2 =pow(R(3),1+data->metric) - pow(R(2),1+data->metric); // v3 =pow(R(4),1+data->metric) - pow(R(3),1+data->metric); -// v4 =pow(R(5),1+data->metric) - pow(R(4),1+data->metric); +// v4 =pow(R(5),1+data->metric) - pow(R(4),1+data->metric); // v5 =pow(R(6),1+data->metric) - pow(R(5),1+data->metric); -// printf("Volumn: 1st:%2.6e,2nd:%2.6e,3rd:%2.6e,4th:%2.6e,5th:%2.6e\n",v1,v2,v3,v4,v5) ; - - - double Tmax; - double Tmin=data->initialTemperature; - double w=data->mixingWidth; - double YN2=ZERO; - double YO2=ZERO; - double YFuel,YOxidizer,sum; - - //if(data->problemType==0){ - // data->gas->equilibrate("HP"); - // data->maxTemperature=data->gas->temperature(); - //} - //else if(data->problemType==1){ - // /*Premixed Combustion: Equilibrium products comprise ignition - // * kernel at t=0. The width of the kernel is "mixingWidth" - // * shifted by "shift" from the center.*/ - // data->gas->equilibrate("HP"); - // Tmax=data->gas->temperature(); - // for (size_t i = 1; i <=data->npts; i++) { - // g=HALF*(tanh((R(i)-data->shift)/w)+ONE); //increasing function of x - // f=ONE-g; //decreasing function of x - // T(i)=(Tmax-Tmin)*f+Tmin; - // for (size_t k = 1; k <=data->nsp; k++) { - // Y(i,k)=(data->gas->massFraction(k-1)-Y(i,k))*f+Y(i,k); - // } - // } - // if(data->dirichletOuter){ - // T(data->npts)=data->wallTemperature; - // } - //} - //else if(data->problemType==2){ - // FILE* input; - // if(input=fopen("initialCondition.dat","r")){ - // readInitialCondition(input, ydata, data->nvar, data->nr, data->npts); - // fclose(input); - // } - // else{ - // printf("file initialCondition.dat not found!\n"); - // return(-1); - // } - //} - - initializePsiGrid(ydata,psidata,data); - - if(data->adaptiveGrid){ - // if(data->problemType!=0){ - // data->grid->position=maxGradPosition(ydata, data->nt, data->nvar, - // data->grid->xOld, data->npts); - // //data->grid->position=maxCurvPosition(ydata, data->nt, data->nvar, - // // data->grid->xOld, data->npts); - // } - // else{ - // } - if(data->problemType!=3){ - data->grid->position=0.0e0; - double x=data->grid->position+data->gridOffset*data->grid->leastMove; - printf("New grid center:%15.6e\n",x); - -// /**************** TEST THE data->grid->xOld *******************/ -// double* ptr3 = data->grid->xOld ; -// printf("SetInitialCondition function is called,before reGrid,Start print the first 5 elements of the xOld array : \n"); -// printf("1st:%.6f, 2nd:%.6f, 3rd:%.6f, 4th:%.6f, 5th:%.6f.\n",ptr3[0],ptr3[1],ptr3[2],ptr3[3],ptr3[4]); - - ier=reGrid(data->grid, x); - if(ier==-1)return(-1); - -// /**************** TEST THE data->grid->xOld *******************/ -// double* ptr = data->grid->xOld ; -// printf("SetInitialCondition function is called,after reGrid,Start print the first 5 elements of the xOld array : \n"); -// printf("1st:%.6f, 2nd:%.6f, 3rd:%.6f, 4th:%.6f, 5th:%.6f.\n",ptr[0],ptr[1],ptr[2],ptr[3],ptr[4]); - - - updateSolution(ydata, ydotdata, data->nvar, - data->grid->xOld,data->grid->x,data->npts); - storeGrid(data->grid->x,data->grid->xOld,data->npts); - } - } - else{ - double Rg = data->Rg, dpsi0; - int NN = data->npts-2; - double psiNew[data->npts]; - - dpsi0 = (pow(Rg,1.0/NN) - 1.0)/(pow(Rg,(NN+1.0)/NN) - 1.0); - psiNew[0] = 0; - for (size_t i = 1; i < data->npts-1; i++) { - psiNew[i]=psiNew[i-1]+dpsi0*pow(Rg,(i-1.0)/NN); - } - psiNew[data->npts-1] = 1.0; - printf("Last point:%15.6e\n",psiNew[data->npts-1]); - updateSolution(ydata, ydotdata, data->nvar, - data->uniformGrid,psiNew,data->npts); - storeGrid(psiNew,data->uniformGrid,data->npts); - - //double psiNew[data->npts]; - //double dpsi=1.0e0/((double)(data->npts)-1.0e0); - //for (size_t i = 0; i < data->npts; i++) { - // psiNew[i]=(double)(i)*dpsi; - //} - //printf("Last point:%15.6e\n",psiNew[data->npts-1]); - //updateSolution(ydata, ydotdata, data->nvar, - // data->uniformGrid,psiNew,data->npts); - //storeGrid(psiNew,data->uniformGrid,data->npts); - } - - if(data->problemType==0){ - data->gas->equilibrate("HP"); - data->maxTemperature=data->gas->temperature(); - } - else if(data->problemType==1){ - /*Premixed Combustion: Equilibrium products comprise ignition +// printf("Volumn: 1st:%2.6e,2nd:%2.6e,3rd:%2.6e,4th:%2.6e,5th:%2.6e\n",v1,v2,v3,v4,v5) ; + + double Tmax; + double Tmin = data->initialTemperature; + double w = data->mixingWidth; + double YN2 = ZERO; + double YO2 = ZERO; + double YFuel, YOxidizer, sum; + + //if(data->problemType==0){ + // data->gas->equilibrate("HP"); + // data->maxTemperature=data->gas->temperature(); + //} + //else if(data->problemType==1){ + // /*Premixed Combustion: Equilibrium products comprise ignition + // * kernel at t=0. The width of the kernel is "mixingWidth" + // * shifted by "shift" from the center.*/ + // data->gas->equilibrate("HP"); + // Tmax=data->gas->temperature(); + // for (size_t i = 1; i <=data->npts; i++) { + // g=HALF*(tanh((R(i)-data->shift)/w)+ONE); //increasing function of x + // f=ONE-g; //decreasing function of x + // T(i)=(Tmax-Tmin)*f+Tmin; + // for (size_t k = 1; k <=data->nsp; k++) { + // Y(i,k)=(data->gas->massFraction(k-1)-Y(i,k))*f+Y(i,k); + // } + // } + // if(data->dirichletOuter){ + // T(data->npts)=data->wallTemperature; + // } + //} + //else if(data->problemType==2){ + // FILE* input; + // if(input=fopen("initialCondition.dat","r")){ + // readInitialCondition(input, ydata, data->nvar, data->nr, data->npts); + // fclose(input); + // } + // else{ + // printf("file initialCondition.dat not found!\n"); + // return(-1); + // } + //} + + // initializePsiGrid(ydata,psidata,data); + + + // if(data->adaptiveGrid){ + // // if(data->problemType!=0){ + // // data->grid->position=maxGradPosition(ydata, data->nt, data->nvar, + // // data->grid->xOld, data->npts); + // // //data->grid->position=maxCurvPosition(ydata, data->nt, data->nvar, + // // // data->grid->xOld, data->npts); + // // } + // // else{ + // // } + // if(data->problemType!=3){ + // data->grid->position=0.0e0; + // double x=data->grid->position+data->gridOffset*data->grid->leastMove; + // printf("New grid center:%15.6e\n",x); + + // ier=reGrid(data->grid, x); + // if(ier==-1)return(-1); + + // updateSolution(ydata, ydotdata, data->nvar, + // data->grid->xOld,data->grid->x,data->npts); + // storeGrid(data->grid->x,data->grid->xOld,data->npts); + // } + // } + // else{ + // double Rg = data->Rg, dpsi0; + // int NN = data->npts-2; + // double psiNew[data->npts]; + + // dpsi0 = (pow(Rg,1.0/NN) - 1.0)/(pow(Rg,(NN+1.0)/NN) - 1.0); + // psiNew[0] = 0; + // for (size_t i = 1; i < data->npts-1; i++) { + // psiNew[i]=psiNew[i-1]+dpsi0*pow(Rg,(i-1.0)/NN); + // } + // psiNew[data->npts-1] = 1.0; + // printf("Last point:%15.6e\n",psiNew[data->npts-1]); + // updateSolution(ydata, ydotdata, data->nvar, + // data->uniformGrid,psiNew,data->npts); + // storeGrid(psiNew,data->uniformGrid,data->npts); + + // //double psiNew[data->npts]; + // //double dpsi=1.0e0/((double)(data->npts)-1.0e0); + // //for (size_t i = 0; i < data->npts; i++) { + // // psiNew[i]=(double)(i)*dpsi; + // //} + // //printf("Last point:%15.6e\n",psiNew[data->npts-1]); + // //updateSolution(ydata, ydotdata, data->nvar, + // // data->uniformGrid,psiNew,data->npts); + // //storeGrid(psiNew,data->uniformGrid,data->npts); + // } + + if (data->problemType == 0) { + data->gas->equilibrate("HP"); + data->maxTemperature = data->gas->temperature(); + } else if (data->problemType == 1) { + /*Premixed Combustion: Equilibrium products comprise ignition * kernel at t=0. The width of the kernel is "mixingWidth" * shifted by "shift" from the center.*/ - data->gas->equilibrate("HP"); - Tmax=data->gas->temperature(); - for (size_t i = 1; i <=data->npts; i++) { - g=HALF*(tanh((R(i)-data->shift)/w)+ONE); //increasing function of x - f=ONE-g; //decreasing function of x - T(i)=(Tmax-Tmin)*f+Tmin; - for (size_t k = 1; k <=data->nsp; k++) { - Y(i,k)=(data->gas->massFraction(k-1)-Y(i,k))*f+Y(i,k); - } - } - if(data->dirichletOuter){ - T(data->npts)=data->wallTemperature; - } - } - else if(data->problemType==2){ - FILE* input; - if(input=fopen("initialCondition.dat","r")){ - readInitialCondition(input, ydata, data->nvar, data->nr, data->npts, data->Rg); - fclose(input); - } - else{ - printf("file initialCondition.dat not found!\n"); - return(-1); - } - initializePsiGrid(ydata,psidata,data); - } - else if(data->problemType==3){ - FILE* input; - if(input=fopen("restart.bin","r")){ - readRestart(y, ydot, input, data); - fclose(input); - printf("Restart solution loaded!\n"); - printf("Problem starting at t=%15.6e\n",data->tNow); - return(0); - } - else{ - printf("file restart.bin not found!\n"); - return(-1); - } - } - - if(data->reflectProblem){ - double temp; - int j=1; - while (data->npts+1-2*j>=0) { - temp=T(j); - T(j)=T(data->npts+1-j); - T(data->npts+1-j)=temp; - for (size_t k = 1; k <=data->nsp; k++) { - temp=Y(j,k); - Y(j,k)=Y(data->npts+1-j,k); - Y(data->npts+1-j,k)=temp; - } - j=j+1; - } - } - - /*Floor small values to zero*/ - for (size_t i = 1; i <=data->npts; i++) { - for (size_t k = 1; k <=data->nsp; k++) { - if(fabs(Y(i,k))<=data->massFractionTolerance){ - Y(i,k)=0.0e0; - } - } - } - - //Set grid to location of maximum curvature calculated by r instead of x: - if(data->adaptiveGrid){ - //data->grid->position=maxCurvPosition(ydata, data->nt, data->nvar, - // data->grid->x, data->npts); - int maxCurvII = 0; - maxCurvII = maxCurvIndexR(ydata,data->nt,data->nvar,data->nr,data->npts); - + data->gas->equilibrate("HP"); + Tmax = data->gas->temperature(); + for (size_t i = 1; i <= data->npts; i++) { + g = HALF * (tanh((R(i) - data->shift) / w) + ONE); //increasing function of x + f = ONE - g; //decreasing function of x + T(i) = (Tmax - Tmin) * f + Tmin; + for (size_t k = 1; k <= data->nsp; k++) { + Y(i, k) = (data->gas->massFraction(k - 1) - Y(i, k)) * f + Y(i, k); + } + } + if (data->dirichletOuter) { + T(data->npts) = data->wallTemperature; + } + } else if (data->problemType == 2) { + FILE *input; + if (input = fopen("initialCondition.dat", "r")) { + readInitialCondition(input, ydata, data->nvar, data->nr, data->npts, data->l_npts, data->Rg); + fclose(input); + } else { + printf("file initialCondition.dat not found!\n"); + return (-1); + } + // initializePsiGrid(ydata,psidata,data); + initializePsiEtaGrid(ydata, psidata, data); + } else if (data->problemType == 3) { + FILE *input; + if (input = fopen("restart.bin", "r")) { + readRestart(y, ydot, input, data); + fclose(input); + printf("Restart solution loaded!\n"); + printf("Problem starting at t=%15.6e\n", data->tNow); + return (0); + } else { + printf("file restart.bin not found!\n"); + return (-1); + } + } + + if (data->reflectProblem) { + double temp; + int j = 1; + while (data->npts + 1 - 2 * j >= 0) { + temp = T(j); + T(j) = T(data->npts + 1 - j); + T(data->npts + 1 - j) = temp; + for (size_t k = 1; k <= data->nsp; k++) { + temp = Y(j, k); + Y(j, k) = Y(data->npts + 1 - j, k); + Y(data->npts + 1 - j, k) = temp; + } + j = j + 1; + } + } + + /*Floor small values to zero*/ + for (size_t i = 1; i <= data->npts; i++) { + for (size_t k = 1; k <= data->nsp; k++) { + if (fabs(Y(i, k)) <= data->massFractionTolerance) { + Y(i, k) = 0.0e0; + } + } + } + + //Set grid to location of maximum curvature calculated by r instead of x: + if (data->adaptiveGrid) { + //data->grid->position=maxCurvPosition(ydata, data->nt, data->nvar, + // data->grid->x, data->npts); + int maxCurvII = 0; + maxCurvII = maxCurvIndexR(ydata, data->nt, data->nvar, data->nr, data->npts); + data->grid->position = data->grid->x[maxCurvII]; - ier=reGrid(data->grid, data->grid->position); - updateSolution(ydata, ydotdata, data->nvar, - data->grid->xOld,data->grid->x,data->npts); - storeGrid(data->grid->x,data->grid->xOld,data->npts); - + ier = reGrid(data->grid, data->grid->position); + updateSolution(ydata, ydotdata, data->nvar, + data->grid->xOld, data->grid->x, data->npts); + storeGrid(data->grid->x, data->grid->xOld, data->npts); + /******** Test the maxCurvPosition and related variables *******/ - printf("The maxCurvPositition(based on r) is : %.6f,Temperature is : %.3f \n",data->grid->position,T(maxCurvII+1)); - } + printf("The maxCurvPositition(based on r) is : %.6f,Temperature is : %.3f \n", data->grid->position, + T(maxCurvII + 1)); + } - /*Ensure consistent boundary conditions*/ - //T(1)=T(2); - //for (size_t k = 1; k <=data->nsp; k++) { - // Y(1,k)=Y(2,k); - // Y(data->npts,k)=Y(data->npts-1,k); - //} + /*Ensure consistent boundary conditions*/ + //T(1)=T(2); + //for (size_t k = 1; k <=data->nsp; k++) { + // Y(1,k)=Y(2,k); + // Y(data->npts,k)=Y(data->npts-1,k); + //} + printPsidata(data,psidata); - return(0); + return (0); } -inline double Qdot(double* t, - double* x, - double* ignTime, - double* kernelSize, - double* maxQdot){ - double qdot; - if(*x<=*kernelSize){ - if((*t)<=(*ignTime)){ - qdot=(*maxQdot); - } - else{ - qdot=0.0e0; - } - }else{ - qdot=0.0e0; - } - return(qdot); +inline double Qdot(double *t, + double *x, + double *ignTime, + double *kernelSize, + double *maxQdot) { + double qdot; + if (*x <= *kernelSize) { + if ((*t) <= (*ignTime)) { + qdot = (*maxQdot); + } else { + qdot = 0.0e0; + } + } else { + qdot = 0.0e0; + } + return (qdot); } -inline void setGas(UserData data, - double *ydata, - size_t gridPoint){ - data->gas->setTemperature(T(gridPoint)); - data->gas->setMassFractions_NoNorm(&Y(gridPoint,1)); - data->gas->setPressure(P(gridPoint)); +inline void setGas(UserData data, + double *ydata, + size_t gridPoint) { + data->gas->setTemperature(T(gridPoint)); + data->gas->setMassFractions_NoNorm(&Y(gridPoint, 1)); + data->gas->setPressure(P(gridPoint)); } -void getTransport(UserData data, - double *ydata, - size_t gridPoint, - double *rho, - double *lambda, - double YV[]){ - - double YAvg[data->nsp], - XLeft[data->nsp], - XRight[data->nsp], - gradX[data->nsp]; - - setGas(data,ydata,gridPoint); - data->gas->getMoleFractions(XLeft); - setGas(data,ydata,gridPoint+1); - data->gas->getMoleFractions(XRight); - - for (size_t k = 1; k <=data->nsp; k++) { - YAvg(k)=HALF*(Y(gridPoint,k)+ - Y(gridPoint+1,k)); - gradX(k)=(XRight(k)-XLeft(k))/ - (R(gridPoint+1)-R(gridPoint)); - } - double TAvg = HALF*(T(gridPoint)+T(gridPoint+1)); - double gradT=(T(gridPoint+1)-T(gridPoint))/ - (R(gridPoint+1)-R(gridPoint)); - - - data->gas->setTemperature(TAvg); - data->gas->setMassFractions_NoNorm(YAvg); - data->gas->setPressure(P(gridPoint)); - - *rho=data->gas->density(); - *lambda=data->trmix->thermalConductivity(); - data->trmix->getSpeciesFluxes(1,&gradT,data->nsp, - gradX,data->nsp,YV); - //setGas(data,ydata,gridPoint); +void getTransport(UserData data, + double *ydata, + size_t gridPoint, + double *rho, + double *lambda, + double YV[]) { + + double YAvg[data->nsp], + XLeft[data->nsp], + XRight[data->nsp], + gradX[data->nsp]; + + setGas(data, ydata, gridPoint); + data->gas->getMoleFractions(XLeft); + setGas(data, ydata, gridPoint + 1); + data->gas->getMoleFractions(XRight); + + for (size_t k = 1; k <= data->nsp; k++) { + YAvg(k) = HALF * (Y(gridPoint, k) + + Y(gridPoint + 1, k)); + gradX(k) = (XRight(k) - XLeft(k)) / + (R(gridPoint + 1) - R(gridPoint)); + } + double TAvg = HALF * (T(gridPoint) + T(gridPoint + 1)); + double gradT = (T(gridPoint + 1) - T(gridPoint)) / + (R(gridPoint + 1) - R(gridPoint)); + + + data->gas->setTemperature(TAvg); + data->gas->setMassFractions_NoNorm(YAvg); + data->gas->setPressure(P(gridPoint)); + + *rho = data->gas->density(); + *lambda = data->trmix->thermalConductivity(); + data->trmix->getSpeciesFluxes(1, &gradT, data->nsp, + gradX, data->nsp, YV); + //setGas(data,ydata,gridPoint); +} + +void getGasMassFlux(UserData data, + double *ydata, + size_t gridPoint, + double YV[]) { + + double YAvg[data->nsp], + XLeft[data->nsp], + XRight[data->nsp], + gradX[data->nsp]; + + setGas(data, ydata, gridPoint); + data->gas->getMoleFractions(XLeft); + setGas(data, ydata, gridPoint + 1); + data->gas->getMoleFractions(XRight); + + for (size_t k = 1; k <= data->nsp; k++) { + YAvg(k) = HALF * (Y(gridPoint, k) + + Y(gridPoint + 1, k)); + gradX(k) = (XRight(k) - XLeft(k)) / + (R(gridPoint + 1) - R(gridPoint)); + } + double TAvg = HALF * (T(gridPoint) + T(gridPoint + 1)); + double gradT = (T(gridPoint + 1) - T(gridPoint)) / + (R(gridPoint + 1) - R(gridPoint)); + + + data->gas->setTemperature(TAvg); + data->gas->setMassFractions_NoNorm(YAvg); + data->gas->setPressure(P(gridPoint)); + + data->trmix->getSpeciesFluxes(1, &gradT, data->nsp, + gradX, data->nsp, YV); + //setGas(data,ydata,gridPoint); } -int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data){ - - /*Declare and fetch nvectors and user data:*/ - - double *ydata, *ydotdata, *resdata, *psidata, *innerMassFractionsData; - - UserData data; - data = (UserData)user_data; - size_t npts=data->npts; - size_t nsp=data->nsp; - size_t k_bath = data->k_bath; - size_t k_drop[2] = {data->k_drop[0],data->k_drop[1]}; - - ydata = N_VGetArrayPointer_OpenMP(y); - ydotdata= N_VGetArrayPointer_OpenMP(ydot); - resdata = N_VGetArrayPointer_OpenMP(res); - if(data->adaptiveGrid==1){ - psidata = data->grid->x; - }else{ - psidata = data->uniformGrid; - } - - innerMassFractionsData = data->innerMassFractions; - - /* Grid stencil:*/ - - /*-------|---------*---------|---------*---------|-------*/ - /*-------|---------*---------|---------*---------|-------*/ - /*-------|---------*---------|---------*---------|-------*/ - /*-------m-------mhalf-------j-------phalf-------p-------*/ - /*-------|---------*---------|---------*---------|-------*/ - /*-------|---------*---------|---------*---------|-------*/ - /*-------|<=======dxm=======>|<=======dxp=======>|-------*/ - /*-------|---------*<======dxav=======>*---------|-------*/ - /*-------|<================dxpm=================>|-------*/ - - /* Various variables defined for book-keeping and storing previously +int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data) { + + /*Declare and fetch nvectors and user data:*/ + double *ydata, *ydotdata, *resdata, *psidata, *innerMassFractionsData; + + UserData data; + data = (UserData) user_data; + size_t npts = data->npts; + size_t nsp = data->nsp; + size_t k_bath = data->k_bath; + size_t l_npts = data->l_npts; + int dropType = data->dropType; + + std::vector k_drop = data->k_drop; + std::vector dropSpec = data->dropSpec; + std::vector composition = components(data->dropType); + std::vector dropMole = data->dropMole; + + ydata = N_VGetArrayPointer_OpenMP(y); + ydotdata = N_VGetArrayPointer_OpenMP(ydot); + resdata = N_VGetArrayPointer_OpenMP(res); + if (data->adaptiveGrid == 1) { + psidata = data->grid->x; + } else { + psidata = data->uniformGrid; + } + + innerMassFractionsData = data->innerMassFractions; + + /* Grid stencil:*/ + + /*-------|---------*---------|---------*---------|-------*/ + /*-------|---------*---------|---------*---------|-------*/ + /*-------|---------*---------|---------*---------|-------*/ + /*-------m-------mhalf-------j-------phalf-------p-------*/ + /*-------|---------*---------|---------*---------|-------*/ + /*-------|---------*---------|---------*---------|-------*/ + /*-------|<=======dxm=======>|<=======dxp=======>|-------*/ + /*-------|---------*<======dxav=======>*---------|-------*/ + /*-------|<================dxpm=================>|-------*/ + + /* Various variables defined for book-keeping and storing previously * calculated values: * rho : densities at points m, mhalf, j, p, and phalf. * area : the matric at points m, mhalf, j, p, and phalf. @@ -1076,55 +1767,248 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data){ * srcTerm : source terms. */ - double rhomhalf, rhom, lambdamhalf, YVmhalf[nsp], - rho, - rhophalf, lambdaphalf, YVphalf[nsp], - Cpb, Cvb, Cp[nsp], Cpl[2], dHvl[2], rhol, wdot[nsp], enthalpy[nsp], energy[nsp],T_boil, - tranTerm, diffTerm, srcTerm, advTerm, - area,areamhalf,areaphalf,aream,areamhalfsq,areaphalfsq; - - /*Aliases for difference coefficients:*/ - double cendfm, cendfc, cendfp; - /*Aliases for various grid spacings:*/ - double dpsip, dpsiav, dpsipm, dpsim, dpsimm; - dpsip=dpsiav=dpsipm=dpsim=dpsimm=ONE; - //double mass, mdotIn; - double mass, massDrop; - double sum, sum1, sum2, sum3; - - size_t j,k; - int m; - m=data->metric; //Unitless - mass=data->mass; //Units: kg - //massDrop=data->massDrop; //Units: kg - //mdotIn=data->mdot*calc_area(R(npts),&m); //Units: kg/s - -// /*evaluate properties at j=1*************************/ - setGas(data,ydata,1); - rhom=data->gas->density(); - Cpb=data->gas->cp_mass(); //J/kg/K - Cvb=data->gas->cv_mass(); //J/kg/K - //TODO: Create user input model for these. They should not be constant - //Cpl=4.182e03; //J/kg/K for liquid water - //Cpl= 5.67508633e-07*pow(T(1),4) - 7.78060597e-04*pow(T(1),3) + 4.08310544e-01*pow(T(1),2) //J/kg/K for liquid water + double rhomhalf, rhom, lambdamhalf, YVmhalf[nsp], + rho, Diffcoeffphalf, Diffcoeffmhalf,propYVmhalf,propYVphalf, + rhophalf, lambdaphalf, YVphalf[nsp], + Cpb, Cvb, Cp[nsp], Cpl[2], dHvl[2], rhol, wdot[nsp], enthalpy[nsp], energy[nsp], T_boil, + tranTerm, diffTerm, srcTerm, advTerm, + area, areamhalf, areaphalf, aream, areamhalfsq, areaphalfsq; + + /*Aliases for difference coefficients:*/ + double cendfm, cendfc, cendfp; + /*Aliases for various grid spacings:*/ + double dpsip, dpsiav, dpsipm, dpsim, dpsimm; + dpsip = dpsiav = dpsipm = dpsim = dpsimm = ONE; + //double mass, mdotIn; + double mass, massDrop; + double sum, sum1, sum2, sum3; + + std::vector vapheat, mole_,liquidCp,vapPres; + +// size_t j, k; + int m; + m = data->metric; //Unitless + mass = data->mass; //Units: kg + + /*evaluate and implement the governing equations in the liquid phase*/ + + /*implement res @ left boundary i.e., first grid point*/ + Rres(1) = Rdot(1); + if (dropType == 0) { + // Yres(1,data->k_drop[0]) = Ydot(1,data->k_drop[0]); + for (size_t k = 1; k <= nsp; k++) { + Yres(1, k) = Ydot(1, k); + } + } else { + for (size_t k = 1; k <= nsp; k++) { + if (k == k_drop[0]) { + Yres(1, k) = Y(2, k) - Y(1, k); + } else if (k == k_drop[1]) { + Yres(1, k) = ONE - Y(1, k_drop[0]) - Y(1, k); + } else { + Yres(1, k) = Ydot(1, k); + } + } + } + Pres(1) = P(2) - P(1); + Mdotres(1) = Mdot(2) - Mdot(1); + Tres(1) = T(2) - T(1); + + /*set governing equations at intermediate grid points */ + massDrop = dropletmass(data, ydata); + if (dropType == 0) { + for (size_t j = 2; j <= l_npts - 1; j++) { + /*Mass:*/ + /* ∂r/∂ψ = 1/ρA */ + dpsim = - (psi(j) - psi(j - 1)); + dpsip = - (psi(j + 1) - psi(j)); + dpsiav = - (HALF * (psi(j + 1) - psi(j - 1))); + rho = getLiquidDensity(T(j), P(j), composition); + rhom = getLiquidDensity(T(j - 1), P(j - 1), composition); + rhophalf = getLiquidDensity(HALF * (T(j) + T(j + 1)), HALF * (P(j) + P(j + 1)), composition); + rhomhalf = getLiquidDensity(HALF * (T(j) + T(j - 1)), HALF * (P(j) + P(j - 1)), composition); + + Cpb = getLiquidCpb(T(j), P(j), composition); + lambdaphalf = getLiquidCond(HALF * (T(j) + T(j + 1)), HALF * (P(j) + P(j + 1)), composition); + lambdamhalf = getLiquidCond(HALF * (T(j) + T(j - 1)), HALF * (P(j) + P(j - 1)), composition); + + aream = calc_area(R(j - 1), &m); + areamhalf = calc_area(HALF * (R(j) + R(j - 1)), &m); + areaphalf = calc_area(HALF * (R(j + 1) + R(j)), &m); + areamhalfsq = areamhalf * areamhalf; + areaphalfsq = areaphalf * areaphalf; + area = calc_area(R(j), &m); + + Rres(j) = ((R(j) - R(j - 1)) / dpsim) - massDrop * (TWO / (rhom * aream + rho * area)); + Mdotres(j) = Mdot(j + 1) - Mdot(j); + Pres(j) = P(j + 1) - P(j); + for (size_t k = 1; k <= nsp; k++) { + Yres(j, k) = Y(j, k) - Y(j - 1, k); + } + + tranTerm = Tdot(j); + advTerm = psi(j) * (-Mdot(j)) / massDrop * (T(j) - T(j - 1)) / dpsim ; + diffTerm = 1 / (Cpb * massDrop * massDrop) * + (rhophalf * areaphalfsq * lambdaphalf * (T(j + 1) - T(j)) / dpsip - + rhomhalf * areamhalfsq * lambdamhalf * (T(j) - T(j - 1)) / dpsim) / dpsiav; + Tres(j) = tranTerm - advTerm - diffTerm; + } + + /*Fill up the res at l_npts*/ + rho = getLiquidDensity(T(l_npts), P(l_npts), composition); + area = calc_area(R(l_npts), &m); + lambdamhalf = getLiquidCond(T(l_npts), P(l_npts), composition); + lambdaphalf = getGasCond(data, ydata, l_npts+1); + vapheat = getLiquidVH(P(l_npts+1), data->dropType); + + Rres(l_npts) = Mdot(l_npts) + rho * Rdot(l_npts) * area; + Mdotres(l_npts) = Mdot(l_npts + 1) - Mdot(l_npts); + Pres(l_npts) = P(l_npts + 1) - P(l_npts); + for (size_t k = 1; k <= nsp; k++) { + Yres(l_npts, k) = Y(l_npts, k) - Y(l_npts - 1, k); + } + Tres(l_npts) = lambdamhalf * (T(l_npts) - T(l_npts - 1)) / (R(l_npts) - R(l_npts - 1)) * area + + Mdot(l_npts) * vapheat[0] - + lambdaphalf * (T(l_npts + 2) - T(l_npts + 1)) / (R(l_npts + 2) - R(l_npts + 1)) * area; + } else { + /*binary component case*/ + /*implementation of liquid phase inner grid points*/ + for (size_t j = 2; j <= l_npts - 1; j++) { + mole_ = getLiquidmolevec(data, ydata, j); + + dpsim = - (psi(j) - psi(j - 1)); + dpsip = - (psi(j + 1) - psi(j)); + dpsiav = - (HALF * (psi(j + 1) - psi(j - 1))); + + /*evaluate various central difference coefficients*/ + cendfm = -dpsip / (dpsim * dpsipm); + cendfc = (dpsip - dpsim) / (dpsip * dpsim); + cendfp = dpsim / (dpsip * dpsipm); + /**************************************************/ + + rho = getLiquidDensity(T(j), P(j), composition, mole_); + rhom = getLiquidDensity(T(j - 1), P(j - 1), composition, mole_); + rhophalf = getLiquidDensity(HALF * (T(j) + T(j + 1)), HALF * (P(j) + P(j + 1)), composition, mole_); + rhomhalf = getLiquidDensity(HALF * (T(j) + T(j - 1)), HALF * (P(j) + P(j - 1)), composition, mole_); + + Cpb = getLiquidCpb(T(j), P(j), composition, mole_); + liquidCp = getLiquidCp(T(j),P(j),composition); + + lambdaphalf = getLiquidCond(HALF * (T(j) + T(j + 1)), HALF * (P(j) + P(j + 1)), composition, mole_); + lambdamhalf = getLiquidCond(HALF * (T(j) + T(j - 1)), HALF * (P(j) + P(j - 1)), composition, mole_); + + aream = calc_area(R(j - 1), &m); + areamhalf = calc_area(HALF * (R(j) + R(j - 1)), &m); + areaphalf = calc_area(HALF * (R(j + 1) + R(j)), &m); + areamhalfsq = areamhalf * areamhalf; + areaphalfsq = areaphalf * areaphalf; + area = calc_area(R(j), &m); + + Diffcoeffphalf = getLiquidmassdiff(data, ydata, j, HALF * (T(j) + T(j + 1))); + Diffcoeffmhalf = getLiquidmassdiff(data, ydata, j, HALF * (T(j) + T(j - 1))); + + Rres(j) = ((R(j) - R(j - 1)) / dpsim) - massDrop * (TWO / (rhom * aream + rho * area)); + Mdotres(j) = Mdot(j + 1) - Mdot(j); + Pres(j) = P(j + 1) - P(j); + + propYVphalf = (-Diffcoeffphalf * (Y(j + 1, k_drop[0]) - Y(j, k_drop[0])) / (R(j + 1) - R(j))); + propYVmhalf = (-Diffcoeffmhalf * (Y(j, k_drop[0]) - Y(j - 1, k_drop[0])) / (R(j) - R(j - 1))); + + liquidCp = getLiquidCp(T(j),P(j),composition); + /*species equation*/ + for (size_t k = 1; k <= nsp; k++) { + if (k != k_drop[0] && k != k_drop[1]) { + Yres(j, k) = Y(j, k) - Y(j - 1, k); + } else if (k == k_drop[0]) { + tranTerm = Ydot(j, k); + advTerm = 1 / massDrop * (psi(j) * (-Mdot(j))) * (Y(j, k) - Y(j - 1, k)) / dpsim; + diffTerm = 1 / massDrop * + (areaphalf * rhophalf * propYVphalf + - areamhalf * rhomhalf * propYVmhalf ) + / dpsiav; + Yres(j, k) = tranTerm - advTerm + diffTerm; + } else{ + Yres(j,k) = ONE - Y(j,k_drop[0]); + } + } + /*energy equation*/ + tranTerm = Tdot(j); + advTerm = 1/massDrop *(psi(j)*(-Mdot(j)))* (T(j)-T(j-1))/(psi(j)-psi(j-1)); + double diffTerm1 = 1/(Cpb*massDrop*massDrop) * ( (rhophalf*areaphalfsq*lambdaphalf*(T(j+1)-T(j))/(psi(j+1)-psi(j)) ) + - (rhomhalf*areamhalfsq*lambdamhalf*(T(j)-T(j-1))/(psi(j)-psi(j-1)) ) ) /dpsiav; + double diffTerm2 = area/(Cpb*massDrop)*rho*(cendfp*T(j+1)+cendfc*T(j)+cendfm*T(j-1)) * + (HALF*((propYVphalf+propYVmhalf)*liquidCp[0]+(-propYVphalf-propYVmhalf)*liquidCp[1])) ; + diffTerm = diffTerm1 - diffTerm2 ; + Tres(j) = tranTerm - advTerm - diffTerm ; + } + + /*implementation of right boundary of liquid phase*/ + mole_ = getLiquidmolevec(data,ydata,l_npts); + rho = getLiquidDensity(T(l_npts), P(l_npts), composition,mole_); + area = calc_area(R(l_npts), &m); + lambdamhalf = getLiquidCond(T(l_npts), P(l_npts), composition,mole_); + lambdaphalf = getGasCond(data, ydata, l_npts+1); + + propYVmhalf = (-Diffcoeffmhalf * (Y(l_npts, k_drop[0]) - Y(l_npts - 1, k_drop[0])) / (R(l_npts) - R(l_npts - 1))); + getGasMassFlux(data,ydata,l_npts+1,YVphalf); + + Diffcoeffmhalf = getLiquidmassdiff(data, ydata, l_npts, HALF * (T(l_npts) + T(l_npts - 1))); + vapheat = getLiquidVH(P(l_npts), data->dropType); + + Rres(l_npts) = Mdot(l_npts) + rho * Rdot(l_npts) * area; + Mdotres(l_npts) = Mdot(l_npts + 1) - Mdot(l_npts); + Pres(l_npts) = P(l_npts + 1) - P(l_npts); + + /*species formualtion*/ + for (size_t k = 1; k <= nsp; k++) { + if (k == k_drop[0]) { + Yres(l_npts, k) = Mdot(l_npts) * Y(l_npts, k) + area * rho * + (-Diffcoeffmhalf * (Y(l_npts, k) - Y(l_npts - 1, k)) / + (R(l_npts) - R(l_npts - 1))) + - Mdot(l_npts) * Y(l_npts + 1, k) - area * YVphalf[k_drop[0] - 1]; + } else if (k == k_drop[1]) { + Yres(l_npts, k) = ONE - Y(l_npts, k_drop[0]) - Y(l_npts, k); + } else { + Yres(l_npts, k) = Y(l_npts, k) - Y(l_npts - 1, k); + } + } + + /*temperature formulation*/ + double epsilon = Y(l_npts + 1, k_drop[0]) + YVphalf[k_drop[0] - 1] * area / Mdot(l_npts); + Tres(l_npts) = lambdamhalf * (T(l_npts) - T(l_npts - 1)) / (R(l_npts) - R(l_npts - 1)) * area + + Mdot(l_npts) * (epsilon * vapheat[0] + (1 - epsilon) * vapheat[1]) + - lambdaphalf * (T(l_npts + 2) - T(l_npts + 1)) / (R(l_npts + 2) - R(l_npts + 1)) * area; + } + + //massDrop=data->massDrop; //Units: kg + //mdotIn=data->mdot*calc_area(R(npts),&m); //Units: kg/s + +// /*evaluate properties at j=l_npts+1 *************************/ + setGas(data, ydata, l_npts+1); + rhom = data->gas->density(); + Cpb = data->gas->cp_mass(); //J/kg/K + Cvb = data->gas->cv_mass(); //J/kg/K + //TODO: Create user input model for these. They should not be constant + //Cpl=4.182e03; //J/kg/K for liquid water + //Cpl= 5.67508633e-07*pow(T(1),4) - 7.78060597e-04*pow(T(1),3) + 4.08310544e-01*pow(T(1),2) //J/kg/K for liquid water // - 9.62429538e+01*T(1) + 1.27131046e+04; - + /*Update specific heat:Cpl for liquid proprane&n-heptane&dodecane*/ - /*Based on the existiong data,a linear expression is used*/ - // Cpl= 12.10476*T(1) - 746.60143; // Unit:J/(kg*K), Need to be improved later - //Cpl[0] = 2.423*T(1)+1661.074; //Unit:J/(kg*K),range:1atm,propane + /*Based on the existiong data,a linear expression is used*/ + // Cpl= 12.10476*T(1) - 746.60143; // Unit:J/(kg*K), Need to be improved later + //Cpl[0] = 2.423*T(1)+1661.074; //Unit:J/(kg*K),range:1atm,propane //Cpl[0] = 3.336*T(1)+1289.5; //Unit:J/(kg*K),range:1atm,n-Heptane //Cpl[1] = 3.815*T(1)+1081.8; //Unit:J/(kg*K),range:1atm,n-Dodecane - double Cp_l = 0.0; - Cp_l = getLiquidCp(data->dropMole,T(1),P(1)); +// double Cp_l = 0.0; +// Cp_l = getLiquidCp(data->dropMole,T(1),P(1)); //for(size_t i=0;i<=1;i++){ // Cp_l=Cp_l+Cpl[i]*data->dropMassFrac[i]; //} - //dHvl=2.260e6; //J/kg heat of vaporization of water - //double Tr = T(1)/647.1; //Reduced Temperature: Droplet Temperature divided by critical temperature of water - //dHvl= 5.2053e07*pow(1-Tr,0.3199 - 0.212*Tr + 0.25795*Tr*Tr)/18.01; //J/kg latent heat of vaporization of water - + //dHvl=2.260e6; //J/kg heat of vaporization of water + //double Tr = T(1)/647.1; //Reduced Temperature: Droplet Temperature divided by critical temperature of water + //dHvl= 5.2053e07*pow(1-Tr,0.3199 - 0.212*Tr + 0.25795*Tr*Tr)/18.01; //J/kg latent heat of vaporization of water + //double Tr1 = T(1)/369.8; //Reduced Temperature; //dHvl[0] = 6.32716e5*exp(-0.0208*Tr1)*pow((1-Tr1),0.3766); //Unit:J/kg,Latent Heat of Vaporizaiton of Liquid n-propane,NIST @@ -1132,191 +2016,234 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data){ //dHvl[0] = 5.366e5*exp(-0.2831*Tr2) * pow((1-Tr2),0.2831); //Unit:J/kg, latent heat of vaporization of liquid n-heptane, Source: NIST //dHvl[1] = 358.118e3; //Unit:J/kg,latent heat of vaporization of n-dodecane,Source:NIST - - double dHv_l = 0.0; - dHv_l = getLiquidHv(data->dropMole,T(1),P(1)); + +// double dHv_l = 0.0; +// dHv_l = getLiquidHv(data->dropMole,T(1),P(1)); //for(size_t i=0;i<=1;i++){ // dHv_l=dHv_l+dHvl[i]*data->dropMassFrac[i]; //} /*Following section is related to the property of water*/ - //rhol = 997.0; - //massDrop=1.0/3.0*R(1)*R(1)*R(1)*997.0; //TODO: The density of the droplet should be a user input - + //rhol = 997.0; + //massDrop=1.0/3.0*R(1)*R(1)*R(1)*997.0; //TODO: The density of the droplet should be a user input + /*Following section is related to the property of liquid n-heptane and n-dodecane (mainly density rho)*/ /*Density of these two species should be temperature dependent*/ //data->dropDens[0] = -1.046*T(1)+823.794; //Unit:kg/m^3,density of propane @1atm //data->dropDens[0] = -0.858*T(1)+933.854; //Unit:kg/m^3,density of n-Heptane @1atm //data->dropDens[1] = -0.782*T(1)+979.643; //Unit:kg/m^3,density of n-Dodecane @1atm //rhol = data->dropRho; //Unit:kg/m^3 - rhol = 0.0; - rhol = getLiquidRho(data->dropMole,T(1),P(1)); +// rhol = 0.0; +// rhol = getLiquidRho(data->dropMole,T(1),P(1)); //for(size_t i=0;i<=1;i++){ // rhol = rhol + data->dropMassFrac[i]*data->dropDens[i]; //} - massDrop = 1.0/3.0*R(1)*R(1)*R(1)*rhol; //Unit:kg, this is the mass of liquid droplet +// massDrop = 1.0/3.0*R(1)*R(1)*R(1)*rhol; //Unit:kg, this is the mass of liquid droplet + +// aream = calc_area(R(1), &m); + + + /*******************************************************************/ + /*Calculate values at j=l_npts+2 's m and mhalf*****************************/ +// getTransport(data, ydata, 1, &rhomhalf, &lambdamhalf, YVmhalf); +// areamhalf = calc_area(HALF * (R(1) + R(2)), &m); +// aream = calc_area(R(1), &m); +// areamhalfsq = areamhalf * areamhalf; + + getTransport(data, ydata, l_npts+1, &rhomhalf, &lambdamhalf, YVmhalf); + areamhalf = calc_area(HALF * (R(l_npts+1) + R(l_npts+2)), &m); + aream = calc_area(R(l_npts+1), &m); + areamhalfsq = areamhalf * areamhalf; + + /*******************************************************************/ + + /*Fill up res with left side (center) boundary conditions:**********/ + /*We impose zero fluxes at the center:*/ + + + /*Mass:*/ + if (data->quasiSteady) { +// Rres(1) = Rdot(1); // Should remain satisfied for quasi-steady droplet + Rres(l_npts+1) = Rdot(l_npts) ; + } else { + Rres(l_npts+1) = R(l_npts+1) - R(l_npts) ; +// Rres(1) = Rdot(1) + Mdot(1) / rhol / aream; + } + + //TODO: Antoine Parameters should be part of user input, not hardcoded + //Yres(1,k_drop)=Y(1,k_drop) - 1.0e5*pow(10,4.6543-(1435.264/(T(1)-64.848)))*data->gas->molecularWeight(k_drop-1) + // / P(1) / data->gas->meanMolecularWeight(); + //Yres(1,k_drop)=Y(1,k_drop) - 1.0e3*pow(2.71828,16.7-(4060.0/(T(1)-37.0)))*data->gas->molecularWeight(k_drop-1) + // / P(1) / data->gas->meanMolecularWeight(); + //Yres(1,k_drop)=Y(1,k_drop)-2.566785e-02; - aream= calc_area(R(1),&m); - - - /*******************************************************************/ - /*Calculate values at j=2's m and mhalf*****************************/ - - getTransport(data, ydata, 1, &rhomhalf,&lambdamhalf,YVmhalf); - areamhalf= calc_area(HALF*(R(1)+R(2)),&m); - aream = calc_area(R(1),&m); - areamhalfsq= areamhalf*areamhalf; - - /*******************************************************************/ - - /*Fill up res with left side (center) boundary conditions:**********/ - /*We impose zero fluxes at the center:*/ - - - /*Mass:*/ - if(data->quasiSteady){ - Rres(1)=Rdot(1); // Should remain satisfied for quasi-steady droplet - }else{ - Rres(1)=Rdot(1) + Mdot(1)/rhol/aream; - } - - /*Species:*/ - sum=ZERO; - - //TODO: Antoine Parameters should be part of user input, not hardcoded - //Yres(1,k_drop)=Y(1,k_drop) - 1.0e5*pow(10,4.6543-(1435.264/(T(1)-64.848)))*data->gas->molecularWeight(k_drop-1) - // / P(1) / data->gas->meanMolecularWeight(); - //Yres(1,k_drop)=Y(1,k_drop) - 1.0e3*pow(2.71828,16.7-(4060.0/(T(1)-37.0)))*data->gas->molecularWeight(k_drop-1) - // / P(1) / data->gas->meanMolecularWeight(); - //Yres(1,k_drop)=Y(1,k_drop)-2.566785e-02; - /*Following using the Antoine Parameters to calculate the pressure of volatile component(n-heptane)*/ /*Antoine parameter from NIST website*/ /*Raoult's Law is applied to calculate the partial vapor pressure*/ - double p_i[2]={0.0,0.0} ; - p_i[0] = 1.0e5*pow(10,4.53678-(1149.36/(T(1)+24.906)))*data->dropMole[0]*data->gamma[0] ; //unit:Pa,Helgeson and Sage,1967,Propane - //p_i[0] = 1.0e5*pow(10,4.02832-(1268.636/(T(1)-56.199)))*data->dropMole[0] ; - p_i[1] = 1.0e5*pow(10,4.02832-(1268.636/(T(1)-56.199)))*data->dropMole[1]*data->gamma[1] ; //unit:Pa,n-Heptane +// double p_i[2] = {0.0, 0.0}; +// p_i[0] = 1.0e5 * pow(10, 4.53678 - (1149.36 / (T(1) + 24.906))) * data->dropMole[0] * +// data->gamma[0]; //unit:Pa,Helgeson and Sage,1967,Propane +// //p_i[0] = 1.0e5*pow(10,4.02832-(1268.636/(T(1)-56.199)))*data->dropMole[0] ; +// p_i[1] = 1.0e5 * pow(10, 4.02832 - (1268.636 / (T(1) - 56.199))) * data->dropMole[1] * +// data->gamma[1]; //unit:Pa,n-Heptane //p_i[1] = 1.0e5*pow(10,4.10549-(1625.928/(T(1)-92.839)))*data->dropMole[1] ; //Unit:Pa.Williamham and Taylor,n-dodecane + /*for both dropletTypes(0,1),implementations of Rres,Tres,Pres are the same + * only Yres and Mdotres are different */ + /*Species:*/ + sum = ZERO; + /*single component case*/ + if (dropType == 0) { + double hepPres = 1.0e5 * pow(10, 4.02832 - (1268.636 / (T(l_npts+1) - 56.199))); + Yres(l_npts + 1, k_drop[0]) = Y(l_npts + 1, k_drop[0]) - hepPres * data->gas->molecularWeight(k_drop[0] - 1) / + (P(l_npts + 1) * data->gas->meanMolecularWeight()); + sum = sum + Y(l_npts + 1, k_drop[0]); + Mdotres(l_npts + 1) = Mdot(l_npts + 1) - (YVmhalf(k_drop[0]) * areamhalf) / (1 - Y(l_npts + 1, k_drop[0])); + for (size_t k = 1; k <= nsp; k++) { + if (k != k_bath && k != k_drop[0]) { + Yres(l_npts + 1, k) = Y(l_npts + 1, k) * Mdot(l_npts + 1) + YVmhalf(k) * areamhalf; + sum = sum + Y(l_npts + 1, k); + } + } + Yres(l_npts + 1, k_bath) = ONE - sum - Y(l_npts + 1, k_bath); + } + + /*binary componet case for gas phase LHS boundary*/ + if(dropType == 1){ + mole_ = getLiquidmolevec(data,ydata,l_npts); + vapPres = getVapPressure(data,ydata,l_npts+1,mole_); + + for (size_t i = 0; i < k_drop.size(); i++) { + Yres(l_npts+1, k_drop[i]) = Y(l_npts+1, k_drop[i]) - vapPres[i] * data->gas->molecularWeight(k_drop[i] - 1) / + (P(l_npts+1) * data->gas->meanMolecularWeight()); + sum = sum + Y(l_npts+1, k_drop[i]); + } + Mdotres(l_npts+1) = Mdot(l_npts+1) - ((YVmhalf(k_drop[0]) + YVmhalf(k_drop[1])) * areamhalf) / + (1 - Y(l_npts+1, k_drop[0]) - Y(l_npts+1, k_drop[1])); + for (size_t k = 1; k <= nsp; k++) { + if (k != k_bath && k != k_drop[0] && k != k_drop[1]) { + //TODO: May need to include chemical source term + Yres(l_npts+1, k) = Y(l_npts+1, k) * Mdot(l_npts+1) + YVmhalf(k) * areamhalf; + //Yres(1,k)=YVmhalf(k)*areamhalf; + sum = sum + Y(l_npts+1, k); + //if(fabs(Mdot(1))>1e-14){ + ///Yres(1,k)=innerMassFractionsData[k-1]- + /// Y(1,k)- + /// (YVmhalf(k)*areamhalf)/Mdot(1); + + //} + //else{ + // //Yres(1,k)=Y(1,k)-innerMassFractionsData[k-1]; + // Yres(1,k)=Y(2,k)-Y(1,k); + // /*The below flux boundary condition makes the + // * problem more prone to diverge. How does one + // * fix this?*/ + // //Yres(1,k)=YVmhalf(k); + //} + } + } + Yres(l_npts+1, k_bath) = ONE - sum - Y(l_npts+1, k_bath); + } + + //p_i = 1.0e3*pow(2.71828,16.7-(4060.0/(T(1)-37.0))); //Unit:Pa,FOR WATER - //Yres(1,k_drop)=Y(1,k_drop) - p_i * data->gas->molecularWeight(k_drop-1) - // / P(1) / data->gas->meanMolecularWeight(); - for(size_t i=0;i<=1;i++){ - Yres(1,k_drop[i])=Y(1,k_drop[i])-p_i[i]*data->gas->molecularWeight(k_drop[i]-1)/(P(1)*data->gas->meanMolecularWeight()); - } - - sum=sum+Y(1,k_drop[0])+Y(1,k_drop[1]); - - //Mdotres(1)=Mdot(1) - (YVmhalf(k_drop)*areamhalf) / (1-Y(1,k_drop)); //Evaporating mass - Mdotres(1)= Mdot(1) - ((YVmhalf(k_drop[0])+YVmhalf(k_drop[1])) *areamhalf) / (1-Y(1,k_drop[0])-Y(1,k_drop[1]) ); //Evaporating mass - for (k = 1; k <=nsp; k++) { - if(k!=k_bath && k!=k_drop[0] && k!=k_drop[1]){ - //TODO: May need to include chemical source term - Yres(1,k)=Y(1,k)*Mdot(1) + YVmhalf(k)*areamhalf; - //Yres(1,k)=YVmhalf(k)*areamhalf; - sum=sum+Y(1,k); - //if(fabs(Mdot(1))>1e-14){ - ///Yres(1,k)=innerMassFractionsData[k-1]- - /// Y(1,k)- - /// (YVmhalf(k)*areamhalf)/Mdot(1); - - //} - //else{ - // //Yres(1,k)=Y(1,k)-innerMassFractionsData[k-1]; - // Yres(1,k)=Y(2,k)-Y(1,k); - // /*The below flux boundary condition makes the - // * problem more prone to diverge. How does one - // * fix this?*/ - // //Yres(1,k)=YVmhalf(k); - //} - } - } - Yres(1,k_bath)=ONE-sum-Y(1,k_bath); - - /*Energy:*/ - if(data->dirichletInner){ - //Tres(1)=Tdot(1); - //Tres(1)=T(1)-data->innerTemperature; + //Yres(1,k_drop)=Y(1,k_drop) - p_i * data->gas->molecularWeight(k_drop-1) + // / P(1) / data->gas->meanMolecularWeight(); + + + + + //Mdotres(1)=Mdot(1) - (YVmhalf(k_drop)*areamhalf) / (1-Y(1,k_drop)); //Evaporating mass + + + + /*Energy:*/ + if (data->dirichletInner) { + //Tres(1)=Tdot(1); + //Tres(1)=T(1)-data->innerTemperature; /*Following code should be revised in the future*/ - //Tres(1)=lambdamhalf*rhomhalf*areamhalfsq*(T(2)-T(1))/((psi(2)-psi(1))*mass)/dHv_l - YVmhalf(k_drop)*areamhalf/(1-Y(1,k_drop)); - }else{ - //Tres(1)=Tdot(1) - - // (rhomhalf*areamhalfsq*lambdamhalf*(T(2)-T(1))/((psi(2)-psi(1))*mass) - Mdot(1)*dHvl) - // / (massDrop * Cpl); - - //Tres(1)=Tdot(1) - - // (areamhalf*lambdamhalf*(T(2)-T(1))/(R(2)-R(1)) - Mdot(1)*dHvl) - // / (massDrop * Cpl); - - /**** Boundary Condition for Temperature @ 1st grid point, - * Temperature should not exceed boiling temperature of each liquid component *****/ - T_boil = getLiquidMaxT(data->dropMole,P(1)); - if(T(1) <= T_boil) - { - Tres(1)=Tdot(1) - - (areamhalf*lambdamhalf*(T(2)-T(1))/(R(2)-R(1)) - Mdot(1)*dHv_l) - / (massDrop * Cp_l); - }else{ - //Tres(1)=T(1)-T_boil; - Tres(1)=Tdot(1); - } - - //Tres(1)=T(2)-T(1); - //Tres(1)=Tdot(1) - (Pdot(1)/(rhom*Cpb)) - // +(double)(data->metric+1)*(rhomhalf*lambdamhalf*areamhalfsq*(T(2)-T(1))/psi(2)-psi(1)); - } - - /*Pressure:*/ - Pres(1)=P(2)-P(1); - /*Fill up res with governing equations at inner points:*************/ - for (j = 2; j < npts; j++) { - - /*evaluate various mesh differences*/// - dpsip = (psi(j+1) - psi(j) )*mass; - dpsim = (psi(j) - psi(j-1))*mass; - dpsiav = HALF*(psi(j+1) - psi(j-1))*mass; - dpsipm = (psi(j+1) - psi(j-1))*mass; - /***********************************/// - - /*evaluate various central difference coefficients*/ - cendfm = - dpsip / (dpsim*dpsipm); - cendfc = (dpsip-dpsim) / (dpsip*dpsim); - cendfp = dpsim / (dpsip*dpsipm); - /**************************************************/ - - - /*evaluate properties at j*************************/ - setGas(data,ydata,j); - rho=data->gas->density(); //kg/m^3 - Cpb=data->gas->cp_mass(); //J/kg/K - Cvb=data->gas->cv_mass(); //J/kg/K - data->gas->getNetProductionRates(wdot); //kmol/m^3 - data->gas->getEnthalpy_RT(enthalpy); //unitless - data->gas->getCp_R(Cp); //unitless - area = calc_area(R(j),&m); //m^2 - - /*evaluate properties at p*************************/ - getTransport(data, ydata, j, &rhophalf,&lambdaphalf,YVphalf); - areaphalf= calc_area(HALF*(R(j)+R(j+1)),&m); - areaphalfsq= areaphalf*areaphalf; - /**************************************************/// - - /*Evaporating Mass*/ - Mdotres(j)=Mdot(j) - Mdot(j-1); - - /*Mass:*/ - /* ∂r/∂ψ = 1/ρA */ - Rres(j)=((R(j)-R(j-1))/dpsim)-(TWO/(rhom*aream+rho*area)); - - /*Energy:*/ - /* ∂T/∂t = - ṁ(∂T/∂ψ) - * + (∂/∂ψ)(λρA²∂T/∂ψ) - * - (A/cₚ) ∑ YᵢVᵢcₚᵢ(∂T/∂ψ) - * - (1/ρcₚ)∑ ώᵢhᵢ + //Tres(1)=lambdamhalf*rhomhalf*areamhalfsq*(T(2)-T(1))/((psi(2)-psi(1))*mass)/dHv_l - YVmhalf(k_drop)*areamhalf/(1-Y(1,k_drop)); + } else { + //Tres(1)=Tdot(1) - + // (rhomhalf*areamhalfsq*lambdamhalf*(T(2)-T(1))/((psi(2)-psi(1))*mass) - Mdot(1)*dHvl) + // / (massDrop * Cpl); + + //Tres(1)=Tdot(1) - + // (areamhalf*lambdamhalf*(T(2)-T(1))/(R(2)-R(1)) - Mdot(1)*dHvl) + // / (massDrop * Cpl); + + /**** Boundary Condition for Temperature @ 1st grid point, + *** Temperature should not exceed boiling temperature of each liquid component *****/ +// T_boil = getLiquidMaxT(data->dropMole, P(1)); +// if (T(1) <= T_boil) { +// Tres(1) = Tdot(1) - +// (areamhalf * lambdamhalf * (T(2) - T(1)) / (R(2) - R(1)) - Mdot(1) * dHv_l) +// / (massDrop * Cp_l); +// } else { +// //Tres(1)=T(1)-T_boil; +// Tres(1) = Tdot(1); +// } + Tres(l_npts+1) = T(l_npts+1) - T(l_npts) ; + + //Tres(1)=T(2)-T(1); + //Tres(1)=Tdot(1) - (Pdot(1)/(rhom*Cpb)) + // +(double)(data->metric+1)*(rhomhalf*lambdamhalf*areamhalfsq*(T(2)-T(1))/psi(2)-psi(1)); + } + + /*Pressure:*/ + Pres(l_npts+1) = P(l_npts+2) - P(l_npts+1); + /*Fill up res with governing equations at inner points:*************/ + for (size_t j = l_npts+2 ; j < npts; j++) { + + /*evaluate various mesh differences*/// +// dpsip = (psi(j + 1) - psi(j)) * mass; +// dpsim = (psi(j) - psi(j - 1)) * mass; +// dpsiav = HALF * (psi(j + 1) - psi(j - 1)) * mass; +// dpsipm = (psi(j + 1) - psi(j - 1)) * mass; + dpsip = (psi(j + 1) - psi(j)) ; + dpsim = (psi(j) - psi(j - 1)) ; + dpsiav = HALF * (psi(j + 1) - psi(j - 1)) ; + dpsipm = (psi(j + 1) - psi(j - 1)) ; + /***********************************/// + + /*evaluate various central difference coefficients*/ + cendfm = -dpsip / (dpsim * dpsipm); + cendfc = (dpsip - dpsim) / (dpsip * dpsim); + cendfp = dpsim / (dpsip * dpsipm); + /**************************************************/ + + + /*evaluate properties at j*************************/ + setGas(data, ydata, j); + rho = data->gas->density(); //kg/m^3 + Cpb = data->gas->cp_mass(); //J/kg/K + Cvb = data->gas->cv_mass(); //J/kg/K + data->gas->getNetProductionRates(wdot); //kmol/m^3 + data->gas->getEnthalpy_RT(enthalpy); //unitless + data->gas->getCp_R(Cp); //unitless + area = calc_area(R(j), &m); //m^2 + + /*evaluate properties at p*************************/ + getTransport(data, ydata, j, &rhophalf, &lambdaphalf, YVphalf); + areaphalf = calc_area(HALF * (R(j) + R(j + 1)), &m); + areaphalfsq = areaphalf * areaphalf; + /**************************************************/// + + /*Evaporating Mass*/ + Mdotres(j) = Mdot(j) - Mdot(j - 1); + + /*Mass:*/ + /* ∂r/∂ψ = 1/ρA */ + Rres(j) = ((R(j) - R(j - 1)) / dpsim) - (TWO / (rhom * aream + rho * area)); + + /*Energy:*/ + /* ∂T/∂t = - ṁ(∂T/∂ψ) + * + (∂/∂ψ)(λρA²∂T/∂ψ) + * - (A/cₚ) ∑ YᵢVᵢcₚᵢ(∂T/∂ψ) + * - (1/ρcₚ)∑ ώᵢhᵢ * + (1/ρcₚ)(∂P/∂t) */ - /*Notes: + /*Notes: * λ has units J/m/s/K. * YᵢVᵢ has units kg/m^2/s. * hᵢ has units J/kmol, so we must multiply the enthalpy @@ -1328,266 +2255,261 @@ int residue(double t, N_Vector y, N_Vector ydot, N_Vector res, void *user_data){ * units. * */ - //enthalpy formulation: - //tranTerm = Tdot(j) - (Pdot(j)/(rho*Cpb)); - tranTerm = Tdot(j); - sum=ZERO; - sum1=ZERO; - for (k = 1; k <=nsp; k++) { - sum=sum+wdot(k)*enthalpy(k); - sum1=sum1+(Cp(k)/data->gas->molecularWeight(k-1))*rho - *HALF*(YVmhalf(k)+YVphalf(k)); - } - sum=sum*Cantera::GasConstant*T(j); - sum1=sum1*Cantera::GasConstant; - diffTerm =(( (rhophalf*areaphalfsq*lambdaphalf*(T(j+1)-T(j))/dpsip) - -(rhomhalf*areamhalfsq*lambdamhalf*(T(j)-T(j-1))/dpsim) ) - /(dpsiav*Cpb) ) - -(sum1*area*(cendfp*T(j+1) - +cendfc*T(j) - +cendfm*T(j-1))/Cpb); - srcTerm = (sum-Qdot(&t,&R(j),&data->ignTime,&data->kernelSize,&data->maxQDot))/(rho*Cpb); // Qdot is forced heating to cause ignition, sum is the conversion of chemical enthalpy to sensible enthalpy - advTerm = (Mdot(j)*(T(j)-T(j-1))/dpsim); - Tres(j)= tranTerm - (Pdot(j)/(rho*Cpb)) - +advTerm - -diffTerm - +srcTerm; - - // //energy formulation: - // tranTerm = Tdot(j); - // sum=ZERO; - // sum1=ZERO; - // sum2=ZERO; - // sum3=ZERO; - // for (k = 1; k <=nsp; k++) { - // energy(k)=enthalpy(k)-ONE; - // sum=sum+wdot(k)*energy(k); - // sum1=sum1+(Cp(k)/data->gas->molecularWeight(k-1))*rho - // *HALF*(YVmhalf(k)+YVphalf(k)); - // sum2=sum2+(YVmhalf(k)/data->gas->molecularWeight(k-1)); - // sum3=sum3+(YVphalf(k)/data->gas->molecularWeight(k-1)); - // } - // sum=sum*Cantera::GasConstant*T(j); - // sum1=sum1*Cantera::GasConstant; - // diffTerm =(( (rhophalf*areaphalfsq*lambdaphalf*(T(j+1)-T(j))/dpsip) - // -(rhomhalf*areamhalfsq*lambdamhalf*(T(j)-T(j-1))/dpsim) ) - // /(dpsiav*Cvb) ) - // -(sum1*area*(cendfp*T(j+1) - // +cendfc*T(j) - // +cendfm*T(j-1))/Cvb); - // srcTerm = (sum-Qdot(&t,&R(j),&data->ignTime,&data->kernelSize,&data->maxQDot))/(rho*Cvb); - // advTerm = (mdotIn*(T(j)-T(j-1))/dpsim); - // advTerm = advTerm + (Cantera::GasConstant*T(j)*area/Cvb)*((sum3-sum2)/dpsiav); - // Tres(j)= tranTerm - // +advTerm - // -diffTerm - // +srcTerm; - - /*Species:*/ - /* ∂Yᵢ/∂t = - ṁ(∂Yᵢ/∂ψ) - * - (∂/∂ψ)(AYᵢVᵢ) + //enthalpy formulation: + //tranTerm = Tdot(j) - (Pdot(j)/(rho*Cpb)); + tranTerm = Tdot(j); + sum = ZERO; + sum1 = ZERO; + for (size_t k = 1; k <= nsp; k++) { + sum = sum + wdot(k) * enthalpy(k); + sum1 = sum1 + (Cp(k) / data->gas->molecularWeight(k - 1)) * HALF * (YVmhalf(k) + YVphalf(k)); + } + sum = sum * Cantera::GasConstant * T(j); + sum1 = sum1 * Cantera::GasConstant; + diffTerm = (((rhophalf * areaphalfsq * lambdaphalf * (T(j + 1) - T(j)) / dpsip) + - (rhomhalf * areamhalfsq * lambdamhalf * (T(j) - T(j - 1)) / dpsim)) + / (dpsiav * Cpb)) + - (sum1 * area * (cendfp * T(j + 1) + + cendfc * T(j) + + cendfm * T(j - 1)) / Cpb); + srcTerm = (sum - Qdot(&t, &R(j), &data->ignTime, &data->kernelSize, &data->maxQDot)) / (rho * + Cpb); // Qdot is forced heating to cause ignition, sum is the conversion of chemical enthalpy to sensible enthalpy + advTerm = (Mdot(j) * (T(j) - T(j - 1)) / dpsim); + Tres(j) = tranTerm - (Pdot(j) / (rho * Cpb)) + + advTerm + - diffTerm + + srcTerm; + + // //energy formulation: + // tranTerm = Tdot(j); + // sum=ZERO; + // sum1=ZERO; + // sum2=ZERO; + // sum3=ZERO; + // for (k = 1; k <=nsp; k++) { + // energy(k)=enthalpy(k)-ONE; + // sum=sum+wdot(k)*energy(k); + // sum1=sum1+(Cp(k)/data->gas->molecularWeight(k-1))*rho + // *HALF*(YVmhalf(k)+YVphalf(k)); + // sum2=sum2+(YVmhalf(k)/data->gas->molecularWeight(k-1)); + // sum3=sum3+(YVphalf(k)/data->gas->molecularWeight(k-1)); + // } + // sum=sum*Cantera::GasConstant*T(j); + // sum1=sum1*Cantera::GasConstant; + // diffTerm =(( (rhophalf*areaphalfsq*lambdaphalf*(T(j+1)-T(j))/dpsip) + // -(rhomhalf*areamhalfsq*lambdamhalf*(T(j)-T(j-1))/dpsim) ) + // /(dpsiav*Cvb) ) + // -(sum1*area*(cendfp*T(j+1) + // +cendfc*T(j) + // +cendfm*T(j-1))/Cvb); + // srcTerm = (sum-Qdot(&t,&R(j),&data->ignTime,&data->kernelSize,&data->maxQDot))/(rho*Cvb); + // advTerm = (mdotIn*(T(j)-T(j-1))/dpsim); + // advTerm = advTerm + (Cantera::GasConstant*T(j)*area/Cvb)*((sum3-sum2)/dpsiav); + // Tres(j)= tranTerm + // +advTerm + // -diffTerm + // +srcTerm; + + /*Species:*/ + /* ∂Yᵢ/∂t = - ṁ(∂Yᵢ/∂ψ) + * - (∂/∂ψ)(AYᵢVᵢ) * + (ώᵢWᵢ/ρ) */ - sum=ZERO; - for (k = 1; k <=nsp; k++) { - if(k!=k_bath){ - tranTerm = Ydot(j,k); - diffTerm = (YVphalf(k)*areaphalf - -YVmhalf(k)*areamhalf)/dpsiav; - srcTerm = wdot(k) - *(data->gas->molecularWeight(k-1))/rho; - advTerm = (Mdot(j)*(Y(j,k)-Y(j-1,k))/dpsim); - - Yres(j,k)= tranTerm - +advTerm - +diffTerm - -srcTerm; - - sum=sum+Y(j,k); - } - } - Yres(j,k_bath)=ONE-sum-Y(j,k_bath); - - /*Pressure:*/ - Pres(j) = P(j+1)-P(j); - - /*Assign values evaluated at p and phalf to m + sum = ZERO; + for (size_t k = 1; k <= nsp; k++) { + if (k != k_bath) { + tranTerm = Ydot(j, k); + diffTerm = (YVphalf(k) * areaphalf + - YVmhalf(k) * areamhalf) / dpsiav; + srcTerm = wdot(k) + * (data->gas->molecularWeight(k - 1)) / rho; + advTerm = (Mdot(j) * (Y(j, k) - Y(j - 1, k)) / dpsim); + + Yres(j, k) = tranTerm + + advTerm + + diffTerm + - srcTerm; + + sum = sum + Y(j, k); + } + } + Yres(j, k_bath) = ONE - sum - Y(j, k_bath); + + /*Pressure:*/ + Pres(j) = P(j + 1) - P(j); + + /*Assign values evaluated at p and phalf to m * and mhalf to save some cpu cost:****************/ - areamhalf=areaphalf; - areamhalfsq=areaphalfsq; - aream=area; - rhom=rho; - rhomhalf=rhophalf; - lambdamhalf=lambdaphalf; - for (k = 1; k <=nsp; k++) { - YVmhalf(k)=YVphalf(k); - } - /**************************************************/ - - } - /*******************************************************************/// - - - /*Fill up res with right side (wall) boundary conditions:***********/ - /*We impose zero fluxes at the wall:*/ - setGas(data,ydata,npts); - rho=data->gas->density(); - area = calc_area(R(npts),&m); - - /*Mass:*/ - dpsim=(psi(npts)-psi(npts-1))*mass; - Rres(npts)=((R(npts)-R(npts-1))/dpsim)-(TWO/(rhom*aream+rho*area)); - - /*Energy:*/ - if(data->dirichletOuter){ - //Tres(npts)=T(npts)-data->wallTemperature; - Tres(npts)=Tdot(npts); - } - else{ - Tres(npts)=T(npts)-T(npts-1); - } - - /*Species:*/ - sum=ZERO; - if(data->dirichletOuter){ - for (k = 1; k <=nsp; k++) { - if(k!=k_bath){ - Yres(npts,k)=Ydot(npts,k); - sum=sum+Y(npts,k); - } - } - } - else{ - for (k = 1; k <=nsp; k++) { - if(k!=k_bath){ - Yres(npts,k)=Y(npts,k)-Y(npts-1,k); - //Yres(npts,k)=YVmhalf(k); - sum=sum+Y(npts,k); - } - } - } - Yres(npts,k_bath)=ONE-sum-Y(npts,k_bath); - - - /*Pressure:*/ - if(data->constantPressure){ - Pres(npts)=Pdot(npts)-data->dPdt; - } - else{ - Pres(npts)=R(npts)-data->domainLength; - //Pres(npts)=Rdot(npts); - } - - /*Evaporating Mass*/ - Mdotres(npts)=Mdot(npts) - Mdot(npts-1); - - //for (j = 1; j <=npts; j++) { - // //for (k = 1; k <=nsp; k++) { - // // Yres(j,k)=Ydot(j,k); - // //} - // //Tres(j)=Tdot(j); - //} - - return(0); + areamhalf = areaphalf; + areamhalfsq = areaphalfsq; + aream = area; + rhom = rho; + rhomhalf = rhophalf; + lambdamhalf = lambdaphalf; + for (size_t k = 1; k <= nsp; k++) { + YVmhalf(k) = YVphalf(k); + } + /**************************************************/ + + } + /*******************************************************************/// + + + /*Fill up res with right side (wall) boundary conditions:***********/ + /*We impose zero fluxes at the wall:*/ + setGas(data, ydata, npts); + rho = data->gas->density(); + area = calc_area(R(npts), &m); + + /*Mass:*/ +// dpsim = (psi(npts) - psi(npts - 1)) * mass; + dpsim = (psi(npts) - psi(npts - 1)) ; + Rres(npts) = ((R(npts) - R(npts - 1)) / dpsim) - (TWO / (rhom * aream + rho * area)); + + /*Energy:*/ + if (data->dirichletOuter) { + //Tres(npts)=T(npts)-data->wallTemperature; + Tres(npts) = Tdot(npts); + } else { + Tres(npts) = T(npts) - T(npts - 1); + } + + /*Species:*/ + sum = ZERO; + if (data->dirichletOuter) { + for (size_t k = 1; k <= nsp; k++) { + if (k != k_bath) { + Yres(npts, k) = Ydot(npts, k); + sum = sum + Y(npts, k); + } + } + } else { + for (size_t k = 1; k <= nsp; k++) { + if (k != k_bath) { + Yres(npts, k) = Y(npts, k) - Y(npts - 1, k); + //Yres(npts,k)=YVmhalf(k); + sum = sum + Y(npts, k); + } + } + } + Yres(npts, k_bath) = ONE - sum - Y(npts, k_bath); + + + /*Pressure:*/ + if (data->constantPressure) { + Pres(npts) = Pdot(npts) - data->dPdt; + } else { + Pres(npts) = R(npts) - data->domainLength; + //Pres(npts)=Rdot(npts); + } + + /*Evaporating Mass*/ + Mdotres(npts) = Mdot(npts) - Mdot(npts - 1); + + //for (j = 1; j <=npts; j++) { + // //for (k = 1; k <=nsp; k++) { + // // Yres(j,k)=Ydot(j,k); + // //} + // //Tres(j)=Tdot(j); + //} + + return (0); } -void printSpaceTimeHeader(UserData data) -{ - fprintf((data->output), "%15s\t","#1"); - for (size_t k = 1; k <=data->nvar+1; k++) { - fprintf((data->output), "%15lu\t",k+1); - } - fprintf((data->output), "%15lu\n",data->nvar+3); - - fprintf((data->output), "%15s\t%15s\t%15s\t","#psi","time(s)","dpsi"); - fprintf((data->output), "%15s\t%15s\t","radius(m)","Temp(K)"); - for (size_t k = 1; k <=data->nsp; k++) { - fprintf((data->output), "%15s\t",data->gas->speciesName(k-1).c_str()); - } - fprintf((data->output), "%15s\t","Pressure(Pa)"); - fprintf((data->output), "%15s\n","Mdot (kg/s)"); +void printSpaceTimeHeader(UserData data) { + fprintf((data->output), "%15s\t", "#1"); + for (size_t k = 1; k <= data->nvar + 1; k++) { + fprintf((data->output), "%15lu\t", k + 1); + } + fprintf((data->output), "%15lu\n", data->nvar + 3); + + fprintf((data->output), "%15s\t%15s\t%15s\t", "#psi", "time(s)", "dpsi"); + fprintf((data->output), "%15s\t%15s\t", "radius(m)", "Temp(K)"); + for (size_t k = 1; k <= data->nsp; k++) { + fprintf((data->output), "%15s\t", data->gas->speciesName(k - 1).c_str()); + } + fprintf((data->output), "%15s\t", "Pressure(Pa)"); + fprintf((data->output), "%15s\n", "Mdot (kg/s)"); } -void printSpaceTimeOutput(double t, N_Vector* y, FILE* output, UserData data) -{ - double *ydata,*psidata; - ydata = N_VGetArrayPointer_OpenMP(*y); - - if(data->adaptiveGrid){ - psidata = data->grid->x; - }else{ - psidata = data->uniformGrid; - } - - for (size_t i = 0; i < data->npts; i++) { - fprintf(output, "%15.9e\t%15.9e\t",psi(i+1),t); - if(i==0){ - fprintf(output, "%15.9e\t",psi(2)-psi(1)); - } - else{ - fprintf(output, "%15.6e\t",psi(i+1)-psi(i)); - } - for (size_t j = 0; j < data->nvar; j++) { - if(j!=data->nvar-1){ - fprintf(output, "%15.9e\t",ydata[j+i*data->nvar]); - }else{ - fprintf(output, "%15.9e",ydata[j+i*data->nvar]); - } - } - fprintf(output, "\n"); - } - fprintf(output, "\n"); +void printSpaceTimeOutput(double t, N_Vector *y, FILE *output, UserData data) { + double *ydata, *psidata; + ydata = N_VGetArrayPointer_OpenMP(*y); + + if (data->adaptiveGrid) { + psidata = data->grid->x; + } else { + psidata = data->uniformGrid; + } + + for (size_t i = 0; i < data->npts; i++) { + fprintf(output, "%15.9e\t%15.9e\t", psi(i + 1), t); + if (i == 0) { + fprintf(output, "%15.9e\t", psi(2) - psi(1)); + } else { + fprintf(output, "%15.6e\t", psi(i + 1) - psi(i)); + } + for (size_t j = 0; j < data->nvar; j++) { + if (j != data->nvar - 1) { + fprintf(output, "%15.9e\t", ydata[j + i * data->nvar]); + } else { + fprintf(output, "%15.9e", ydata[j + i * data->nvar]); + } + } + fprintf(output, "\n"); + } + fprintf(output, "\n"); } -void writeRestart(double t, N_Vector* y, N_Vector* ydot, FILE* output, UserData data){ - double *ydata,*psidata, *ydotdata; - ydata = N_VGetArrayPointer_OpenMP(*y); - ydotdata = N_VGetArrayPointer_OpenMP(*ydot); - if(data->adaptiveGrid){ - psidata = data->grid->x; - }else{ - psidata = data->uniformGrid; - } - fwrite(&t, sizeof(t), 1, output); //write time - fwrite(psidata, data->npts*sizeof(psidata), 1, output); //write grid - fwrite(ydata, data->neq*sizeof(ydata), 1, output); //write solution - fwrite(ydotdata, data->neq*sizeof(ydotdata), 1, output); //write solutiondot +void writeRestart(double t, N_Vector *y, N_Vector *ydot, FILE *output, UserData data) { + double *ydata, *psidata, *ydotdata; + ydata = N_VGetArrayPointer_OpenMP(*y); + ydotdata = N_VGetArrayPointer_OpenMP(*ydot); + if (data->adaptiveGrid) { + psidata = data->grid->x; + } else { + psidata = data->uniformGrid; + } + fwrite(&t, sizeof(t), 1, output); //write time + fwrite(psidata, data->npts * sizeof(psidata), 1, output); //write grid + fwrite(ydata, data->neq * sizeof(ydata), 1, output); //write solution + fwrite(ydotdata, data->neq * sizeof(ydotdata), 1, output); //write solutiondot } -void readRestart(N_Vector* y, N_Vector* ydot, FILE* input, UserData data){ - double *ydata,*psidata, *ydotdata; - double t; - if(data->adaptiveGrid){ - psidata = data->grid->x; - }else{ - psidata = data->uniformGrid; - } - ydata = N_VGetArrayPointer_OpenMP(*y); - ydotdata = N_VGetArrayPointer_OpenMP(*ydot); - fread(&t, sizeof(t), 1, input); - data->tNow=t; - fread(psidata, data->npts*sizeof(psidata), 1, input); - fread(ydata, data->neq*sizeof(ydata), 1, input); - fread(ydotdata, data->neq*sizeof(ydotdata), 1, input); - if(data->adaptiveGrid){ - storeGrid(data->grid->x,data->grid->xOld,data->npts); - } +void readRestart(N_Vector *y, N_Vector *ydot, FILE *input, UserData data) { + double *ydata, *psidata, *ydotdata; + double t; + if (data->adaptiveGrid) { + psidata = data->grid->x; + } else { + psidata = data->uniformGrid; + } + ydata = N_VGetArrayPointer_OpenMP(*y); + ydotdata = N_VGetArrayPointer_OpenMP(*ydot); + fread(&t, sizeof(t), 1, input); + data->tNow = t; + fread(psidata, data->npts * sizeof(psidata), 1, input); + fread(ydata, data->neq * sizeof(ydata), 1, input); + fread(ydotdata, data->neq * sizeof(ydotdata), 1, input); + if (data->adaptiveGrid) { + storeGrid(data->grid->x, data->grid->xOld, data->npts); + } } -void printGlobalHeader(UserData data) -{ - fprintf((data->globalOutput), "%8s\t","#Time(s)"); - //fprintf((data->globalOutput), "%15s","S_u(exp*)(m/s)"); - fprintf((data->globalOutput), "%15s","bFlux(kg/m^2/s)"); - fprintf((data->globalOutput), "%16s"," IsothermPos(m)"); - fprintf((data->globalOutput), "%15s\t","Pressure(Pa)"); - fprintf((data->globalOutput), "%15s\t","Pdot(Pa/s)"); - fprintf((data->globalOutput), "%15s\t","gamma"); - fprintf((data->globalOutput), "%15s\t","S_u(m/s)"); - fprintf((data->globalOutput), "%15s\t","Tu(K)"); - fprintf((data->globalOutput), "\n"); +void printGlobalHeader(UserData data) { + fprintf((data->globalOutput), "%8s\t", "#Time(s)"); + //fprintf((data->globalOutput), "%15s","S_u(exp*)(m/s)"); + fprintf((data->globalOutput), "%15s", "bFlux(kg/m^2/s)"); + fprintf((data->globalOutput), "%16s", " IsothermPos(m)"); + fprintf((data->globalOutput), "%15s\t", "Pressure(Pa)"); + fprintf((data->globalOutput), "%15s\t", "Pdot(Pa/s)"); + fprintf((data->globalOutput), "%15s\t", "gamma"); + fprintf((data->globalOutput), "%15s\t", "S_u(m/s)"); + fprintf((data->globalOutput), "%15s\t", "Tu(K)"); + fprintf((data->globalOutput), "\n"); } + // //void printSpaceTimeRates(double t, N_Vector ydot, UserData data) //{ @@ -1604,144 +2526,141 @@ void printGlobalHeader(UserData data) // fprintf((data->ratesOutput), "\n\n"); //} // -void printGlobalVariables(double t, N_Vector* y, N_Vector* ydot, UserData data) -{ - double *ydata,*ydotdata, *innerMassFractionsData, *psidata; - innerMassFractionsData = data->innerMassFractions; - - if(data->adaptiveGrid){ - psidata = data->grid->x; - }else{ - psidata = data->uniformGrid; - } - - double TAvg, RAvg, YAvg, psiAvg; - ydata = N_VGetArrayPointer_OpenMP(*y); - ydotdata = N_VGetArrayPointer_OpenMP(*ydot); - TAvg=data->isotherm; - double sum=ZERO; - double dpsim,area,aream,drdt; - double Cpb,Cvb,gamma,rho,flameArea,Tu; - - - /*Find the isotherm chosen by the user*/ - size_t j=1; - size_t jj=1; - size_t jjj=1; - double wdot[data->nsp]; - double wdotMax=0.0e0; - double advTerm=0.0e0; - psiAvg=0.0e0; - if(T(data->npts)>T(1)){ - while (T(j)k_oxidizer-1]-Y(data->npts,data->k_oxidizer); - while (fabs((T(jj+1)-T(jj))/T(jj))>1e-08) { - jj=jj+1; - } - - setGas(data,ydata,jj); - Tu=T(jj); - rho=data->gas->density(); - Cpb=data->gas->cp_mass(); //J/kg/K - Cvb=data->gas->cv_mass(); //J/kg/K - gamma=Cpb/Cvb; - - } - else{ - while (T(j)>TAvg) { - j=j+1; - } - YAvg=innerMassFractionsData[data->k_oxidizer-1]-Y(1,data->k_oxidizer); - while (fabs((T(data->npts-jj-1)-T(data->npts-jj))/T(data->npts-jj))>1e-08) { - jj=jj+1; - } - - setGas(data,ydata,data->npts-jj); - Tu=T(data->npts-jj); - rho=data->gas->density(); - Cpb=data->gas->cp_mass(); //J/kg/K - Cvb=data->gas->cv_mass(); //J/kg/K - gamma=Cpb/Cvb; - } - if(T(j)nt, data->nvar, - //// data->grid->x, data->npts); - //nMax=maxGradIndex(ydata, data->nt, data->nvar, - // data->grid->x, data->npts); - //advTerm=(T(nMax)-T(nMax-1))/(data->mass*(psi(nMax)-psi(nMax-1))); - //aream=calc_area(R(nMax),&data->metric); - ////setGas(data,ydata,nMax); - ////rho=data->gas->density(); - //psiAvg=-Tdot(nMax)/(rho*aream*advTerm); - ////if(t>data->ignTime){ - //// for(size_t n=2;nnpts;n++){ - //// setGas(data,ydata,n); - //// data->gas->getNetProductionRates(wdot); //kmol/m^3 - //// advTerm=(T(n)-T(n-1))/(data->mass*(psi(n)-psi(n-1))); - //// if(fabs(wdot[data->k_oxidizer-1])>=wdotMax){ - //// aream=calc_area(R(n),&data->metric); - //// psiAvg=-Tdot(n)/(rho*aream*advTerm); - //// wdotMax=fabs(wdot[data->k_oxidizer-1]); - //// } - //// } - ////} - ////else{ - //// psiAvg=0.0e0; - ////} - - - //drdt=(RAvg-data->flamePosition[1])/(t-data->flameTime[1]); - //data->flamePosition[0]=data->flamePosition[1]; - //data->flamePosition[1]=RAvg; - //data->flameTime[0]=data->flameTime[1]; - //data->flameTime[1]=t; - //flameArea=calc_area(RAvg,&data->metric); - - /*Use the Trapezoidal rule to calculate the mass burning rate based on +void printGlobalVariables(double t, N_Vector *y, N_Vector *ydot, UserData data) { + double *ydata, *ydotdata, *innerMassFractionsData, *psidata; + innerMassFractionsData = data->innerMassFractions; + + if (data->adaptiveGrid) { + psidata = data->grid->x; + } else { + psidata = data->uniformGrid; + } + + double TAvg, RAvg, YAvg, psiAvg; + ydata = N_VGetArrayPointer_OpenMP(*y); + ydotdata = N_VGetArrayPointer_OpenMP(*ydot); + TAvg = data->isotherm; + double sum = ZERO; + double dpsim, area, aream, drdt; + double Cpb, Cvb, gamma, rho, flameArea, Tu; + + + /*Find the isotherm chosen by the user*/ + size_t j = 1; + size_t jj = 1; + size_t jjj = 1; + double wdot[data->nsp]; + double wdotMax = 0.0e0; + double advTerm = 0.0e0; + psiAvg = 0.0e0; + if (T(data->npts) > T(1)) { + while (T(j) < TAvg) { + j = j + 1; + } + YAvg = innerMassFractionsData[data->k_oxidizer - 1] - Y(data->npts, data->k_oxidizer); + while (fabs((T(jj + 1) - T(jj)) / T(jj)) > 1e-08) { + jj = jj + 1; + } + + setGas(data, ydata, jj); + Tu = T(jj); + rho = data->gas->density(); + Cpb = data->gas->cp_mass(); //J/kg/K + Cvb = data->gas->cv_mass(); //J/kg/K + gamma = Cpb / Cvb; + + } else { + while (T(j) > TAvg) { + j = j + 1; + } + YAvg = innerMassFractionsData[data->k_oxidizer - 1] - Y(1, data->k_oxidizer); + while (fabs((T(data->npts - jj - 1) - T(data->npts - jj)) / T(data->npts - jj)) > 1e-08) { + jj = jj + 1; + } + + setGas(data, ydata, data->npts - jj); + Tu = T(data->npts - jj); + rho = data->gas->density(); + Cpb = data->gas->cp_mass(); //J/kg/K + Cvb = data->gas->cv_mass(); //J/kg/K + gamma = Cpb / Cvb; + } + if (T(j) < TAvg) { + RAvg = ((R(j + 1) - R(j)) / (T(j + 1) - T(j))) * (TAvg - T(j)) + R(j); + } else { + RAvg = ((R(j) - R(j - 1)) / (T(j) - T(j - 1))) * (TAvg - T(j - 1)) + R(j - 1); + } + + ////Experimental burning speed calculation: + //int nMax=0; + ////nMax=maxCurvIndex(ydata, data->nt, data->nvar, + //// data->grid->x, data->npts); + //nMax=maxGradIndex(ydata, data->nt, data->nvar, + // data->grid->x, data->npts); + //advTerm=(T(nMax)-T(nMax-1))/(data->mass*(psi(nMax)-psi(nMax-1))); + //aream=calc_area(R(nMax),&data->metric); + ////setGas(data,ydata,nMax); + ////rho=data->gas->density(); + //psiAvg=-Tdot(nMax)/(rho*aream*advTerm); + ////if(t>data->ignTime){ + //// for(size_t n=2;nnpts;n++){ + //// setGas(data,ydata,n); + //// data->gas->getNetProductionRates(wdot); //kmol/m^3 + //// advTerm=(T(n)-T(n-1))/(data->mass*(psi(n)-psi(n-1))); + //// if(fabs(wdot[data->k_oxidizer-1])>=wdotMax){ + //// aream=calc_area(R(n),&data->metric); + //// psiAvg=-Tdot(n)/(rho*aream*advTerm); + //// wdotMax=fabs(wdot[data->k_oxidizer-1]); + //// } + //// } + ////} + ////else{ + //// psiAvg=0.0e0; + ////} + + + //drdt=(RAvg-data->flamePosition[1])/(t-data->flameTime[1]); + //data->flamePosition[0]=data->flamePosition[1]; + //data->flamePosition[1]=RAvg; + //data->flameTime[0]=data->flameTime[1]; + //data->flameTime[1]=t; + //flameArea=calc_area(RAvg,&data->metric); + + /*Use the Trapezoidal rule to calculate the mass burning rate based on * the consumption of O2*/ - aream= calc_area(R(1)+1e-03*data->domainLength,&data->metric); - for (j = 2; j npts; j++) { - dpsim=(psi(j)-psi(j-1))*data->mass; - area= calc_area(R(j),&data->metric); - sum=sum+HALF*dpsim*((Ydot(j-1,data->k_oxidizer)/aream) - +(Ydot(j,data->k_oxidizer)/area)); - aream=area; - } - - //double maxOH,maxHO2; - //maxOH=0.0e0; - //maxHO2=0.0e0; - //for(j=1;jnpts;j++){ - // if(Y(j,data->k_OH)>maxOH){ - // maxOH=Y(j,data->k_OH); - // } - //} - //for(j=1;jnpts;j++){ - // if(Y(j,data->k_HO2)>maxHO2){ - // maxHO2=Y(j,data->k_HO2); - // } - //} - - fprintf((data->globalOutput), "%15.6e\t",t); - //fprintf((data->globalOutput), "%15.6e\t",psiAvg); - fprintf((data->globalOutput), "%15.6e\t",fabs(sum)/YAvg); - fprintf((data->globalOutput), "%15.6e\t",RAvg); - fprintf((data->globalOutput), "%15.6e\t",P(data->npts)); - fprintf((data->globalOutput), "%15.6e\t",Pdot(data->npts)); - fprintf((data->globalOutput), "%15.6e\t",gamma); - fprintf((data->globalOutput), "%15.6e\t",fabs(sum)/(YAvg*rho)); - fprintf((data->globalOutput), "%15.6e\t",Tu); - fprintf((data->globalOutput), "\n"); + aream = calc_area(R(1) + 1e-03 * data->domainLength, &data->metric); + for (j = 2; j < data->npts; j++) { + dpsim = (psi(j) - psi(j - 1)) * data->mass; + area = calc_area(R(j), &data->metric); + sum = sum + HALF * dpsim * ((Ydot(j - 1, data->k_oxidizer) / aream) + + (Ydot(j, data->k_oxidizer) / area)); + aream = area; + } + + //double maxOH,maxHO2; + //maxOH=0.0e0; + //maxHO2=0.0e0; + //for(j=1;jnpts;j++){ + // if(Y(j,data->k_OH)>maxOH){ + // maxOH=Y(j,data->k_OH); + // } + //} + //for(j=1;jnpts;j++){ + // if(Y(j,data->k_HO2)>maxHO2){ + // maxHO2=Y(j,data->k_HO2); + // } + //} + + fprintf((data->globalOutput), "%15.6e\t", t); + //fprintf((data->globalOutput), "%15.6e\t",psiAvg); + fprintf((data->globalOutput), "%15.6e\t", fabs(sum) / YAvg); + fprintf((data->globalOutput), "%15.6e\t", RAvg); + fprintf((data->globalOutput), "%15.6e\t", P(data->npts)); + fprintf((data->globalOutput), "%15.6e\t", Pdot(data->npts)); + fprintf((data->globalOutput), "%15.6e\t", gamma); + fprintf((data->globalOutput), "%15.6e\t", fabs(sum) / (YAvg * rho)); + fprintf((data->globalOutput), "%15.6e\t", Tu); + fprintf((data->globalOutput), "\n"); } // @@ -1765,8 +2684,8 @@ void printGlobalVariables(double t, N_Vector* y, N_Vector* ydot, UserData data) //// int npts=data->npts; //// double *ydata; //// double *ydotdata; -//// ydata = N_VGetArrayPointer_OpenMP(y); -//// ydotdata = N_VGetArrayPointer_OpenMP(ydot); +//// ydata = N_VGetArrayPointer_OpenMP(y); +//// ydotdata = N_VGetArrayPointer_OpenMP(ydot); //// //// T(2)=T(1); //// T(npts-1)=T(npts); @@ -1783,147 +2702,143 @@ void printGlobalVariables(double t, N_Vector* y, N_Vector* ydot, UserData data) /*Following functions are added to derive the characteristic time scale of species*/ -void getTimescale(UserData data, N_Vector* y){ - size_t i, k, nsp,npts ; - nsp = data->nsp ; - npts = data->npts ; - double rho, wdot_mole[nsp], wdot_mass[nsp],MW[nsp],concentra[nsp]; - //double time_scale[npts*nsp] ; - - double* ydata ; - ydata = N_VGetArrayPointer_OpenMP(*y); //access the data stored in N_Vector* y - - for(i=1; i<= npts;i++){ - setGas(data,ydata,i); //set the gas state at each grid point - rho = data->gas->density(); //get the averaged density at each grid point, Unit:kg/m^3 - data->gas->getNetProductionRates(wdot_mole) ; //Unit:kmol/(m^3 * s) - - for(k=1; k<= nsp; k++){ - MW(k) = data->gas->molecularWeight(k-1) ; //Unit:kg/kmol - } - - for(k=1; k<= nsp; k++){ - wdot_mass(k) = wdot_mole(k) * MW(k) ; //Unit:kg/(m^3 * s) - } - - for(k=1; k<= nsp; k++){ - concentra(k) = Y(i,k) * rho ; //Unit:kg/m^3 - } - - for(k=1;k<= nsp;k++){ - data->time_scale(i,k) = concentra(k)/(wdot_mass(k)+ 1.00e-16) ; - } - - } +void getTimescale(UserData data, N_Vector *y) { + size_t i, k, nsp, npts; + nsp = data->nsp; + npts = data->npts; + double rho, wdot_mole[nsp], wdot_mass[nsp], MW[nsp], concentra[nsp]; + //double time_scale[npts*nsp] ; + + double *ydata; + ydata = N_VGetArrayPointer_OpenMP(*y); //access the data stored in N_Vector* y + + for (i = 1; i <= npts; i++) { + setGas(data, ydata, i); //set the gas state at each grid point + rho = data->gas->density(); //get the averaged density at each grid point, Unit:kg/m^3 + data->gas->getNetProductionRates(wdot_mole); //Unit:kmol/(m^3 * s) + + for (k = 1; k <= nsp; k++) { + MW(k) = data->gas->molecularWeight(k - 1); //Unit:kg/kmol + } + + for (k = 1; k <= nsp; k++) { + wdot_mass(k) = wdot_mole(k) * MW(k); //Unit:kg/(m^3 * s) + } + + for (k = 1; k <= nsp; k++) { + concentra(k) = Y(i, k) * rho; //Unit:kg/m^3 + } + + for (k = 1; k <= nsp; k++) { + data->time_scale(i, k) = concentra(k) / (wdot_mass(k) + 1.00e-16); + } + + } } -void printTimescaleHeader(UserData data) -{ - fprintf((data->timescaleOutput), "%15s\t","#1"); - for (size_t k = 1; k <=data->nsp+1; k++) { - fprintf((data->timescaleOutput), "%15lu\t",k+1); - } - fprintf((data->timescaleOutput), "%15lu\n",data->nsp+3); - - - fprintf((data->timescaleOutput), "%15s\t%15s\t%15s\t","#time","radius","Temp(K)"); - //fprintf((data->output), "%15s\t%15s\t","radius(m)","Temp(K)"); - for (size_t k = 1; k <=(data->nsp); k++) { - fprintf((data->timescaleOutput), "%15s\t",data->gas->speciesName(k-1).c_str()); - } - //fprintf((data->output), "%15s\t","Pressure(Pa)"); - //fprintf((data->timescaleOutput), "%15s\n",data->gas->speciesName(data->nsp-1).c_str()); - //fprintf((data->output), "%15s\n","Mdot (kg/s)"); - fprintf((data->timescaleOutput), "\n"); +void printTimescaleHeader(UserData data) { + fprintf((data->timescaleOutput), "%15s\t", "#1"); + for (size_t k = 1; k <= data->nsp + 1; k++) { + fprintf((data->timescaleOutput), "%15lu\t", k + 1); + } + fprintf((data->timescaleOutput), "%15lu\n", data->nsp + 3); + + + fprintf((data->timescaleOutput), "%15s\t%15s\t%15s\t", "#time", "radius", "Temp(K)"); + //fprintf((data->output), "%15s\t%15s\t","radius(m)","Temp(K)"); + for (size_t k = 1; k <= (data->nsp); k++) { + fprintf((data->timescaleOutput), "%15s\t", data->gas->speciesName(k - 1).c_str()); + } + //fprintf((data->output), "%15s\t","Pressure(Pa)"); + //fprintf((data->timescaleOutput), "%15s\n",data->gas->speciesName(data->nsp-1).c_str()); + //fprintf((data->output), "%15s\n","Mdot (kg/s)"); + fprintf((data->timescaleOutput), "\n"); } -void printTimescaleOutput(double t,N_Vector* y,FILE* output,UserData data) -{ - double* ydata; - ydata = N_VGetArrayPointer_OpenMP(*y); - - for(size_t i=1 ; i<= data->npts; i++){ - fprintf(output, "%15.9e\t%15.9e\t",t,R(i)); - fprintf(output, "%15.9e\t",T(i)); - - for(size_t k=1; k<=data->nsp;k++){ - fprintf(output, "%15.9e\t",data->time_scale(i,k)); - } - fprintf(output, "\n"); - } - fprintf(output, "\n"); +void printTimescaleOutput(double t, N_Vector *y, FILE *output, UserData data) { + double *ydata; + ydata = N_VGetArrayPointer_OpenMP(*y); + + for (size_t i = 1; i <= data->npts; i++) { + fprintf(output, "%15.9e\t%15.9e\t", t, R(i)); + fprintf(output, "%15.9e\t", T(i)); + + for (size_t k = 1; k <= data->nsp; k++) { + fprintf(output, "%15.9e\t", data->time_scale(i, k)); + } + fprintf(output, "\n"); + } + fprintf(output, "\n"); } -void floorSmallValue(UserData data, N_Vector* y) -{ - double* ydata; +void floorSmallValue(UserData data, N_Vector *y) { + double *ydata; ydata = N_VGetArrayPointer_OpenMP(*y); - //double sum = 0.00; + //double sum = 0.00; size_t k_bath = data->k_bath; - - /*Floor small values to zero*/ - for (size_t i = 1; i <=data->npts; i++) { - for (size_t k = 1; k <=data->nsp; k++) { - if(fabs(Y(i,k))<=data->massFractionTolerance){ - Y(i,k)=0.0e0; - } - } - } - + + /*Floor small values to zero*/ + for (size_t i = 1; i <= data->npts; i++) { + for (size_t k = 1; k <= data->nsp; k++) { + if (fabs(Y(i, k)) <= data->massFractionTolerance) { + Y(i, k) = 0.0e0; + } + } + } + /*Dump the error to the bath gas*/ - for (size_t i = 1; i <=data->npts; i++) { + for (size_t i = 1; i <= data->npts; i++) { double sum = 0.00; - for (size_t k = 1; k <=data->nsp; k++) { - if(k!=k_bath){ - sum = sum + Y(i,k); - } - } - Y(i,k_bath) = ONE-sum; - } - + for (size_t k = 1; k <= data->nsp; k++) { + if (k != k_bath) { + sum = sum + Y(i, k); + } + } + Y(i, k_bath) = ONE - sum; + } + } -void resetTolerance(UserData data, N_Vector* y,N_Vector* atolv) -{ - double* ydata; - realtype* atolvdata; +void resetTolerance(UserData data, N_Vector *y, N_Vector *atolv) { + double *ydata; + realtype *atolvdata; ydata = N_VGetArrayPointer_OpenMP(*y); atolvdata = N_VGetArrayPointer_OpenMP(*atolv); - double relTol,radTol,tempTol,presTol,massFracTol,bathGasTol,mdotTol; - double maxT=0.00, deltaT=400.0; - relTol = 1.0e-03 ; - radTol = 1.0e-05 ; - tempTol = 1.0e-03 ; - presTol = 1.0e-3 ; - massFracTol = 1.0e-06; - bathGasTol = 1.0e-05 ; - mdotTol = 1.0e-10 ; + double relTol, radTol, tempTol, presTol, massFracTol, bathGasTol, mdotTol; + double maxT = 0.00, deltaT = 400.0; + relTol = 1.0e-03; + radTol = 1.0e-05; + tempTol = 1.0e-03; + presTol = 1.0e-3; + massFracTol = 1.0e-06; + bathGasTol = 1.0e-05; + mdotTol = 1.0e-10; /*Get the maximum Temperature*/ - for (size_t i =1;i <= data->npts;i++){ - if(T(i) > maxT){ + for (size_t i = 1; i <= data->npts; i++) { + if (T(i) > maxT) { maxT = T(i); } } /*reset the tolerance when maxT > initialTemperature +deltaT*/ - if(maxT >= (data->initialTemperature + deltaT)){ + if (maxT >= (data->initialTemperature + deltaT)) { data->relativeTolerance = relTol; - for(size_t i =1; i<=data->npts; i++){ - atolT(i) = tempTol; - atolR(i) = radTol ; - atolP(i) = presTol ; - atolMdot(i) = mdotTol ; - - for(size_t k =1; k<= data->nsp; k++){ - if(k!=data->k_bath){ - atolY(i,k) = massFracTol; - }else{ - atolY(i,k) = bathGasTol; + for (size_t i = 1; i <= data->npts; i++) { + atolT(i) = tempTol; + atolR(i) = radTol; + atolP(i) = presTol; + atolMdot(i) = mdotTol; + + for (size_t k = 1; k <= data->nsp; k++) { + if (k != data->k_bath) { + atolY(i, k) = massFracTol; + } else { + atolY(i, k) = bathGasTol; } } } @@ -1931,145 +2846,444 @@ void resetTolerance(UserData data, N_Vector* y,N_Vector* atolv) } -void getReactions(UserData data,N_Vector* y,FILE* output){ +void getReactions(UserData data, N_Vector *y, FILE *output) { double Tmax; - double* ydata; + double *ydata; //double deltaT = 400.0; //int i = 0; size_t nRxns; int index; nRxns = data->gas->nReactions(); //DEBUG - printf("Total Number of Rxns:%zu \n",nRxns); - double fwdROP[nRxns],revROP[nRxns],netROP[nRxns]; - std::string* rxnArr = new std::string[nRxns]; + printf("Total Number of Rxns:%zu \n", nRxns); + double fwdROP[nRxns], revROP[nRxns], netROP[nRxns]; + std::string *rxnArr = new std::string[nRxns]; ydata = N_VGetArrayPointer_OpenMP(*y); - Tmax = maxTemperature(ydata,data->nt,data->nvar,data->npts); + Tmax = maxTemperature(ydata, data->nt, data->nvar, data->npts); //get the rxns' equation array - for(size_t ii=0;iigas->reactionString(ii); + for (size_t ii = 0; ii < nRxns; ii++) { + rxnArr[ii] = data->gas->reactionString(ii); } printf("Printing Rxns Rate Of Progress Data......\n"); - if(Tmax >= (data->initialTemperature+data->deltaT)){ - index = maxTemperatureIndex(ydata,data->nt,data->nvar,data->npts); - setGas(data,ydata,index); + if (Tmax >= (data->initialTemperature + data->deltaT)) { + index = maxTemperatureIndex(ydata, data->nt, data->nvar, data->npts); + setGas(data, ydata, index); /*Get forward/reverse/net rate of progress of rxns*/ data->gas->getRevRatesOfProgress(revROP); data->gas->getFwdRatesOfProgress(fwdROP); data->gas->getNetRatesOfProgress(netROP); - for(size_t j=0 ; jnsp],revROP[data->nsp],netROP[data->nsp]; - std::string* spArr = new std::string[data->nsp]; + double fwdROP[data->nsp], revROP[data->nsp], netROP[data->nsp]; + std::string *spArr = new std::string[data->nsp]; ydata = N_VGetArrayPointer_OpenMP(*y); - Tmax = maxTemperature(ydata,data->nt,data->nvar,data->npts); + Tmax = maxTemperature(ydata, data->nt, data->nvar, data->npts); //get the species name array - for(size_t ii=0;iinsp;ii++){ - spArr[ii]= data->gas->speciesName(ii); + for (size_t ii = 0; ii < data->nsp; ii++) { + spArr[ii] = data->gas->speciesName(ii); } printf("Printing Species Rate of Production/Destruction Data......\n"); - if(Tmax>=(data->initialTemperature+data->deltaT)){ - index = maxTemperatureIndex(ydata,data->nt,data->nvar,data->npts); - setGas(data,ydata,index); + if (Tmax >= (data->initialTemperature + data->deltaT)) { + index = maxTemperatureIndex(ydata, data->nt, data->nvar, data->npts); + setGas(data, ydata, index); /*Get forward/reverse/net rate of progress of rxns*/ data->gas->getDestructionRates(revROP); data->gas->getCreationRates(fwdROP); data->gas->getNetProductionRates(netROP); /*Print data to the pertinent output file*/ - for(size_t j=0 ; jnsp; j++){ - fprintf(output,"%15s\t",spArr[j].c_str()); - fprintf(output,"%15.9e\t%15.9e\t%15.9e\t\n",fwdROP[j],revROP[j],netROP[j]); - } - fprintf(output, "\n"); + for (size_t j = 0; j < data->nsp; j++) { + fprintf(output, "%15s\t", spArr[j].c_str()); + fprintf(output, "%15.9e\t%15.9e\t%15.9e\t\n", fwdROP[j], revROP[j], netROP[j]); + } + fprintf(output, "\n"); fclose(output); } delete[] spArr; } -//rho : density of liquid phase -double getLiquidRho(double dropMole[],double temp,double pres){ - std::vector fluids; - fluids.push_back("Propane"); - fluids.push_back("n-Heptane"); - - std::vector Temperature(1,temp),Pressure(1,pres); - std::vector outputs; - outputs.push_back("D"); - - std::vector moles; - moles.push_back(dropMole[0]); - moles.push_back(dropMole[1]); - double density = CoolProp::PropsSImulti(outputs,"T",Temperature,"P",Pressure,"",fluids,moles)[0][0]; //Unit:kg/m^3 - - return density; + +// +////rho : density of liquid phase +//double getLiquidRho(double dropMole[],double temp,double pres){ +// std::vector fluids; +// fluids.push_back("Propane"); +// fluids.push_back("n-Heptane"); +// +// std::vector Temperature(1,temp),Pressure(1,pres); +// std::vector outputs; +// outputs.push_back("D"); +// +// std::vector moles; +// moles.push_back(dropMole[0]); +// moles.push_back(dropMole[1]); +// double density = CoolProp::PropsSImulti(outputs,"T",Temperature,"P",Pressure,"",fluids,moles)[0][0]; //Unit:kg/m^3 +// +// return density; +//} + +////Cp,l : specific heat capacity at constant pressure of liquid phase +//double getLiquidCp(double dropMole[],double temp,double pres){ +// std::vector fluids; +// fluids.push_back("Propane"); +// fluids.push_back("n-Heptane"); +// +// std::vector Temperature(1,temp),Pressure(1,pres); +// std::vector outputs; +// outputs.push_back("CPMASS"); +// +// std::vector moles; +// moles.push_back(dropMole[0]); +// moles.push_back(dropMole[1]); +// double cp = CoolProp::PropsSImulti(outputs,"T",Temperature,"P",Pressure,"",fluids,moles)[0][0]; //Unit:J/(kg*K) +// +// return cp; +//} + +////Hv : heat of vaporization of liquid phase at constant pressure +//double getLiquidHv(double dropMole[],double temp,double pres){ +// std::vector fluids; +// fluids.push_back("Propane"); +// fluids.push_back("n-Heptane"); +// +// std::vector Temperature(1,temp),Pressure(1,pres); +// std::vector outputs; +// outputs.push_back("H"); +// +// std::vector moles; +// moles.push_back(dropMole[0]); +// moles.push_back(dropMole[1]); +// +// std::vector state1(1,1.0); +// std::vector state2(1,0.0); +// +// double H_V = CoolProp::PropsSImulti(outputs,"P",Pressure,"Q",state1,"",fluids,moles)[0][0]; //Unit:J/kg +// double H_L = CoolProp::PropsSImulti(outputs,"P",Pressure,"Q",state2,"",fluids,moles)[0][0]; //Unit:J/kg +// double delta_H = H_V - H_L; +// +// return delta_H; +//} + +////MaxT : maximum allowed tempereture of liquid phase +////Also the boiling point of more volitile component +//double getLiquidMaxT(double dropMole[],double pres){ +// std::vector fluids; +// fluids.push_back("Propane"); +// //fluids.push_back("n-Heptane"); +// +// std::vector Pressure(1,pres); +// std::vector outputs; +// outputs.push_back("T"); +// +// double temperature = CoolProp::PropsSI(outputs[0], "P", Pressure[0],"Q",1.0,fluids[0]); +// +// return temperature; +//} + +/*function overloading for single and bi-component*/ +/*calculate the liquid phase density based on droplet type and T,P,X(Y)*/ +/*single component case*/ +double getLiquidDensity(const double temp, const double pres, const std::vector &composition) { + std::vector Temperature(1, temp), Pressure(1, pres); + + double density = CoolProp::PropsSI("D", "T", Temperature[0], "P", Pressure[0], composition[0]); //Unit:kg/m^3 + return density; +} + +/*binary component case*/ +double getLiquidDensity(const double temp, const double pres, std::vector &composition, + const std::vector &mole) { + std::vector Temperature(1, temp), Pressure(1, pres); + std::vector outputs; + outputs.push_back("D"); + + double density = CoolProp::PropsSImulti(outputs, "T", Temperature, "P", Pressure, "", composition, + mole)[0][0]; //Unit:kg/m^3 + return density; +} + +double getLiquidCond(const double temp, const double pres, const std::vector &composition) { + std::vector Temperature(1, temp), Pressure(1, pres); + double k = CoolProp::PropsSI("conductivity", "T", Temperature[0], "P", Pressure[0], composition[0]); + return k; //Unit:W/m/K (kg*m/s^3/K) +} + +/*binary component case*/ +double getLiquidCond(const double temp, const double pres, std::vector &composition, + const std::vector &mole) { + std::vector Temperature(1, temp), Pressure(1, pres); + std::vector outputs; + outputs.push_back("conductivity"); + + double k = CoolProp::PropsSImulti(outputs, "T", Temperature, "P", Pressure, "", composition, + mole)[0][0]; + return k; //Unit:W/m/K (kg*m/s^3/K) +} + +/*Cpb:total liquid phase specific heat capacity at constant pressure*/ +double getLiquidCpb(const double temp,const double pres, const std::vector& composition){ + std::vector Temperature(1, temp), Pressure(1, pres); + double k = CoolProp::PropsSI("Cpmass", "T", Temperature[0], "P", Pressure[0], composition[0]); //Unit:kg/m^3 + return k; //unit:J/kg/K +} + +/*binary component case*/ +double getLiquidCpb(const double temp, const double pres, const std::vector &composition, + const std::vector &mole) { + std::vector Temperature(1, temp), Pressure(1, pres); + std::vector outputs; + outputs.push_back("Cpmass"); + + double k = CoolProp::PropsSImulti(outputs, "T", Temperature, "P", Pressure, "", composition, + mole)[0][0]; //Unit:kg/m^3 + return k; //unit:J/kg/K +} + +/*get Cp vector for binary componet droplet*/ +std::vector getLiquidCp(const double temp, const double pres, const std::vector &composition){ + std::vector k ; + double k_temp; + std::vector Temperature(1, temp), Pressure(1, pres); + for(auto & species : composition){ + k_temp = CoolProp::PropsSI("Cpmass", "T", Temperature[0], "P", Pressure[0], species); + k.push_back(k_temp) ; + } + return k; +} + + +/*get gas phase thermal conductivity*/ +double getGasCond(UserData data, double *ydata, size_t gridPoint) { + double k; + setGas(data, ydata, gridPoint); + k = data->trmix->thermalConductivity(); + return k; //unit:W/(m*K) +} + +/*latent heat of vaporizaiton*/ +/*unit: J/kg*/ +std::vector getLiquidVH(const double pres, const int dropType) { + double H, H_V, H_L; + std::vector vapheat; + std::vector fluids; + std::vector Pressure(1, pres); + + fluids = components(dropType); + + if (dropType == 0) { +// fluids.push_back("nHeptane"); + H_V = CoolProp::PropsSI("H", "P", Pressure[0], "Q", 1, fluids[0]); + H_L = CoolProp::PropsSI("H", "P", Pressure[0], "Q", 0, fluids[0]); + H = H_V - H_L; + vapheat.push_back(H); + } else { + for (size_t i = 0; i < fluids.size(); i++) { + H_V = CoolProp::PropsSI("H", "P", Pressure[0], "Q", 1, fluids[i]); + H_L = CoolProp::PropsSI("H", "P", Pressure[0], "Q", 0, fluids[i]); + H = H_V - H_L; + vapheat.push_back(H); + } + } + return vapheat; //unit:J/kg +} + +/*convert mass fraction to mole fraction*/ +/*size of both arrays should be identical*/ +void mass2mole(const std::vector &mass, std::vector &mole, UserData data) { + mole.reserve(mass.size()); + double sum = 0.0; + double x_temp; + for (size_t i = 0; i < data->dropMole.size(); i++) { + sum = sum + mass[i] / data->MW[i]; + } + + x_temp = mass[0] / (data->MW[0] * sum); + mole.push_back(x_temp); + mole.push_back(ONE - x_temp); } -//Cp,l : specific heat capacity at constant pressure of liquid phase -double getLiquidCp(double dropMole[],double temp,double pres){ - std::vector fluids; - fluids.push_back("Propane"); - fluids.push_back("n-Heptane"); - - std::vector Temperature(1,temp),Pressure(1,pres); - std::vector outputs; - outputs.push_back("CPMASS"); - - std::vector moles; - moles.push_back(dropMole[0]); - moles.push_back(dropMole[1]); - double cp = CoolProp::PropsSImulti(outputs,"T",Temperature,"P",Pressure,"",fluids,moles)[0][0]; //Unit:J/(kg*K) - - return cp; +/*liquid mass diffusivity D for binary component case*/ +double getLiquidmassdiff(UserData data, double *ydata, size_t gridPoint, const double temp) { + std::vector V_ = {75.86, 162.34}; //molar volume at normal boiling point, unit: cm^3/mol + std::vector visc_, mole_, mass_, D_inf_; + double visc_temp, D, Dinf_temp; + std::vector composition = components(data->dropType); + + for (size_t i = 0; i < data->dropMole.size(); i++) { + visc_temp = 1000.0 * CoolProp::PropsSI("V", "T", temp, "Q", 0, composition[i]); //unit: mPa*s + visc_.push_back(visc_temp); + } + mole_ = getLiquidmolevec(data, ydata, gridPoint); + + for (size_t i = 0; i < data->dropMole.size(); i++) { + if (i == 0) { + Dinf_temp = 9.89e-8 * temp * pow(visc_[1], -0.907) * pow(V_[0], -0.45) * pow(V_[1], 0.265); + D_inf_.push_back(Dinf_temp); + } else { + Dinf_temp = 9.89e-8 * temp * pow(visc_[0], -0.907) * pow(V_[1], -0.45) * pow(V_[0], 0.265); + D_inf_.push_back(Dinf_temp); + } + } + + D = mole_[1] * D_inf_[0] + mole_[0] * D_inf_[1]; //unit:cm^2/s + return (D / 10000); //unit:m^2/s } -//Hv : heat of vaporization of liquid phase at constant pressure -double getLiquidHv(double dropMole[],double temp,double pres){ - std::vector fluids; - fluids.push_back("Propane"); - fluids.push_back("n-Heptane"); - - std::vector Temperature(1,temp),Pressure(1,pres); - std::vector outputs; - outputs.push_back("H"); +//double dropletmass(UserData data,double* ydata){ +// double mass = 0.0 ; +// double rho,rhop; +// if (data->dropType==0){ +// for (size_t i = data->l_npts-1; i>=1 ; i--) { +// std::vector str; +// str.push_back("nHeptane"); +// rho = getLiquidDensity(T(i), P(i), str); +// rhop = getLiquidDensity(T(i + 1), P(i + 1), str); +// mass = mass + (R(i + 1) - R(i)) * (rho * calc_area(R(i), &data->metric) + +// rhop * calc_area(R(i + 1), &data->metric)) / TWO; +// } +// }else if(data->dropType==1){ +// for (size_t i = data->l_npts-1; i>=1 ; i--){ +// std::vector str; +// std::vector massFrac,massFracp,moleFrac,moleFracp; +// str.push_back("propane"); +// str.push_back("nHeptane"); +// for (size_t j = 0; j < data->dropMole.size(); j++){ +// massFrac.push_back(Y(i,data->k_drop[j])); +// massFracp.push_back(Y(i+1,data->k_drop[j])); +// } +// /*convert mass fraction to mole fraction*/ +// mass2mole(massFrac,moleFrac,data); +// mass2mole(massFracp,moleFracp,data); +// rho = getLiquidDensity(T(i),P(i),str,moleFrac); +// rhop = getLiquidDensity(T(i+1),P(i+1),str,moleFracp); +// mass = mass +(R(i+1)-R(i))*(rho*calc_area(R(i),&data->metric)+rhop*calc_area(R(i+1),&data->metric))/TWO; +// } +// } +// return mass ; +//} + + +// List of fluid components per dropType +std::vector components(int dropType) { + if (dropType == 0) { + return {"nHeptane"}; + } else if (dropType == 1) { + return {"propane", "nHeptane"}; + } + return {}; +} + +/*calculat droplet mass*/ +double dropletmass(UserData data, double *ydata) { + double mass = 0.0; + double rho, rhop; + + for (size_t i = data->l_npts - 1; i >= 1; i--) { + std::vector composition = components(data->dropType); + + if (data->dropType == 0) { + rho = getLiquidDensity(T(i), P(i), composition); + rhop = getLiquidDensity(T(i + 1), P(i + 1), composition); - std::vector moles; - moles.push_back(dropMole[0]); - moles.push_back(dropMole[1]); + } else if (data->dropType == 1) { + std::vector moleFrac, moleFracp; + moleFrac = getLiquidmolevec(data, ydata, i); + moleFracp = getLiquidmolevec(data, ydata, i); - std::vector state1(1,1.0); - std::vector state2(1,0.0); + rho = getLiquidDensity(T(i), P(i), composition, moleFrac); + rhop = getLiquidDensity(T(i + 1), P(i + 1), composition, moleFracp); + } - double H_V = CoolProp::PropsSImulti(outputs,"P",Pressure,"Q",state1,"",fluids,moles)[0][0]; //Unit:J/kg - double H_L = CoolProp::PropsSImulti(outputs,"P",Pressure,"Q",state2,"",fluids,moles)[0][0]; //Unit:J/kg - double delta_H = H_V - H_L; + double area = calc_area(R(i), &data->metric); + double areap = calc_area(R(i + 1), &data->metric); + mass += (R(i + 1) - R(i)) * (rho * area + rhop * areap) / TWO; + } + return mass; +} - return delta_H; +std::vector getLiquidmassvec(UserData data, double *ydata, int gridPoint) { + std::vector mass_; + mass_.push_back(Y(gridPoint, data->k_drop[0])); + mass_.push_back(Y(gridPoint, data->k_drop[1])); + return mass_; } -//MaxT : maximum allowed tempereture of liquid phase -//Also the boiling point of more volitile component -double getLiquidMaxT(double dropMole[],double pres){ - std::vector fluids; - fluids.push_back("Propane"); - //fluids.push_back("n-Heptane"); - - std::vector Pressure(1,pres); - std::vector outputs; - outputs.push_back("T"); - - double temperature = CoolProp::PropsSI(outputs[0], "P", Pressure[0],"Q",1.0,fluids[0]); - - return temperature; +std::vector getLiquidmolevec(UserData data, double *ydata, int gridPoint) { + std::vector mass_, mole_; + mass_ = getLiquidmassvec(data, ydata, gridPoint); + mass2mole(mass_, mole_, data); + return mole_; } +/*return droplet species vapor pressure at interface, unit:Pa*/ +std::vector getVapPressure(UserData data, double* ydata,int gridPoint,const std::vector mole_){ + std::vector vapPres; + vapPres.reserve(mole_.size()) ; + std::vector gamma_; + getGamma(mole_,gamma_) ; + //propane + double p1 = 1.0e5 * pow(10, 4.53678 - (1149.36 / (T(gridPoint) + 24.906))) * mole_[0] * + gamma_[0]; + //heptane + double p2 = 1.0e5 * pow(10, 4.02832 - (1268.636 / (T(gridPoint) - 56.199))) * mole_[1] * + gamma_[1]; + vapPres.push_back(p1); + vapPres.push_back(p2); + return vapPres; +} + +void printIddata(UserData data, double *iddata) { + FILE *file; + file = fopen("id.dat", "w"); + fprintf(file, "%15s\t%15s\t", "Rid", "Tid"); + for (size_t k = 1; k <= data->nsp; k++) { + fprintf(file, "%15s\t", data->gas->speciesName(k - 1).c_str()); + } + fprintf(file, "%15s\t", "Pid"); + fprintf(file, "%15s\n", "Mdotid"); + + for (size_t i = 1; i <= data->npts; i++) { + fprintf(file, "%15lu\t", (size_t) Rid(i)); + fprintf(file, "%15lu\t", (size_t) Tid(i)); + for (size_t k = 1; k <= data->nsp; k++) { + fprintf(file, "%15lu\t", (size_t) Yid(i, k)); + } + fprintf(file, "%15lu\t", (size_t) Pid(i)); + fprintf(file, "%15lu\n", (size_t) Mdotid(i)); + } + + fclose(file); +} + +void printPsidata(UserData data, double* psidata) { + FILE *file; + file = fopen("psi.dat", "w"); +// fprintf(file, "%15s\t%15s\t", "Rid", "Tid"); + for (size_t j = 1; j <= data->npts; j++) { + fprintf(file, "%lu\t", j); + } + fprintf(file, "\n"); + + for (size_t j = 1; j <= data->npts; j++) { +// fprintf(file, "%15lu\t", (size_t) Rid(i)); +// fprintf(file, "%15lu\t", (size_t) Tid(i)); +// for (size_t k = 1; k <= data->nsp; k++) { +// fprintf(file, "%15lu\t", (size_t) Yid(i, k)); +// } +// fprintf(file, "%15lu\t", (size_t) Pid(i)); +// fprintf(file, "%15lu\n", (size_t) Mdotid(i)); + fprintf(file,"%15.6e\t", psi(j)); + } + fprintf(file, "\n"); + fclose(file); +} \ No newline at end of file diff --git a/timing.h b/timing.h deleted file mode 100644 index b65b3d3..0000000 --- a/timing.h +++ /dev/null @@ -1,2 +0,0 @@ -double get_wall_time(); -double get_cpu_time(); diff --git a/timing.hpp b/timing.hpp deleted file mode 100644 index e07e3eb..0000000 --- a/timing.hpp +++ /dev/null @@ -1,45 +0,0 @@ -// Windows -#ifdef _WIN32 -#include -double get_wall_time(){ - LARGE_INTEGER time,freq; - if (!QueryPerformanceFrequency(&freq)){ - // Handle error - return 0; - } - if (!QueryPerformanceCounter(&time)){ - // Handle error - return 0; - } - return (double)time.QuadPart / freq.QuadPart; -} -double get_cpu_time(){ - FILETIME a,b,c,d; - if (GetProcessTimes(GetCurrentProcess(),&a,&b,&c,&d) != 0){ - // Returns total user time. - // Can be tweaked to include kernel times as well. - return - (double)(d.dwLowDateTime | - ((unsigned long long)d.dwHighDateTime << 32)) * 0.0000001; - }else{ - // Handle error - return 0; - } -} - -// Posix/Linux -#else -#include -#include -double get_wall_time(){ - struct timeval time; - if (gettimeofday(&time,NULL)){ - // Handle error - return 0; - } - return (double)time.tv_sec + (double)time.tv_usec * .000001; -} -double get_cpu_time(){ - return (double)clock() / CLOCKS_PER_SEC; -} -#endif