Implementation of liquid/gas phase droplet ignition, single component

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)
+
+
+

UserData.cpp

@@ -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<size_t>(input, "basePts"	, MAXBUFLEN, &data->npts);
-	if(ier==-1 || data->npts<=0){
-		printf("Enter non-zero basePts!\n");
-		return(NULL);
-	}
-
-	ier=parseNumber<double>(input, "domainLength", MAXBUFLEN, &data->domainLength);
-	if(ier==-1 || data->domainLength<=0.0e0){
-		printf("domainLength error!\n");
-		return(NULL);
-	}
-
-	ier=parseNumber<double>(input, "Rd", MAXBUFLEN, &data->Rd);
-	if(ier==-1 || data->Rd<=0.0e0){
-		printf("Rd error!\n");
-		return(NULL);
-	}
-
-	ier=parseNumber<int>(input, "constantPressure"	, MAXBUFLEN, &data->constantPressure);
-	if(ier==-1 || (data->constantPressure!=0 && data->constantPressure!=1)){
-		printf("constantPressure error!\n");
-		return(NULL);
-	}
-
-	ier=parseNumber<int>(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<int>(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<double>(input, "dPdt"		, MAXBUFLEN, &data->dPdt);
-
-	ier=parseNumber<double>(input, "Rg"		, MAXBUFLEN, &data->Rg);
-	if(data->Rg < 0.0){
-		printf("Rg must be greater than 0");
-		return(NULL);
-	}
-
-	ier=parseNumber<int>   (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<double>(input, "mdot"		, MAXBUFLEN, &data->mdot);
-	
-	ier=parseNumber<double>(input, "initialTemperature", MAXBUFLEN,
-			&data->initialTemperature);
-	if(ier==-1 || data->initialTemperature<=0.0e0){
-		printf("Enter positive initialTemperature in K!\n");
-		return(NULL);
-	}
-
-
-	ier=parseNumber<double>(input, "initialPressure", MAXBUFLEN,
-			&data->initialPressure);
-	if(ier==-1 || data->initialTemperature<=0.0e0){
-		printf("Enter positive initialPressure in atm!\n");
-		return(NULL);
-	}
-
-	ier=parseNumber<int>   (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<double>(input, "QDot", MAXBUFLEN, &data->maxQDot);
-	if(ier==-1 && data->problemType==0){
-		printf("Need to specify QDot for problemType 0!\n");
-		return(NULL);
-	}
-
-	ier=parseNumber<double>(input, "kernelSize", MAXBUFLEN, &data->kernelSize);
-	if(ier==-1 && data->problemType==0){
-		printf("Need to specify kernelSize for problemType 0!\n");
-		return(NULL);
-	}
-
-	ier=parseNumber<double>(input, "ignTime", MAXBUFLEN, &data->ignTime);
-	if(ier==-1 && data->problemType==0){
-		printf("Need to specify ignTime for problemType 0!\n");
-		return(NULL);
-	}
-
-	ier=parseNumber<double>(input, "mixingWidth", MAXBUFLEN,
-			&data->mixingWidth);
-	if(ier==-1){
-		printf("Need to specify mixingWidth!\n");
-		return(NULL);
-	}
-	
-	ier=parseNumber<double>(input, "shift", MAXBUFLEN, &data->shift);
-
-	ier=parseNumber<double>(input, "firstRadius", MAXBUFLEN, &data->firstRadius);
-	
-	ier=parseNumber<double>(input, "wallTemperature", MAXBUFLEN, &data->wallTemperature);
-
-	ier=parseNumber<int>   (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<int>   (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<int>   (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<int>   (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<double>   (input, "isotherm"	, MAXBUFLEN,
-			&data->isotherm);
-	if(ier==-1){
-		printf("specify temperature of isotherm!\n");
-		return(NULL);
-	}
-
-	ier=parseNumber<double>(input, "gridOffset", MAXBUFLEN, &data->gridOffset);
-
-	ier=parseNumber<int>   (input, "nSaves"	, MAXBUFLEN, &data->nSaves);
-	if(data->nSaves<0 ){
-		printf("nSaves must be greater than 0!\n");
-		return(NULL);
-	}
-	
-	ier=parseNumber<int>   (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<int>   (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<int>   (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<int>   (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<int>   (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<double>   (input, "finalTime"	, MAXBUFLEN,
-			&data->finalTime);
-
-	ier=parseNumber<double>   (input, "relativeTolerance"	, MAXBUFLEN,
-			&data->relativeTolerance);
-	ier=parseNumber<double>   (input, "radiusTolerance"	, MAXBUFLEN,
-			&data->radiusTolerance);
-	ier=parseNumber<double>   (input, "temperatureTolerance", MAXBUFLEN,
-			&data->temperatureTolerance);
-	ier=parseNumber<double>   (input, "pressureTolerance", MAXBUFLEN,
-			&data->pressureTolerance);
-	ier=parseNumber<double>   (input, "massFractionTolerance", MAXBUFLEN,
-			&data->massFractionTolerance);
-	ier=parseNumber<double>   (input, "bathGasTolerance", MAXBUFLEN,
-			&data->bathGasTolerance);
-	ier=parseNumber<double>   (input, "MdotTolerance", MAXBUFLEN,
-			&data->MdotTolerance);
-
-	char chem[MAXBUFLEN],mix[MAXBUFLEN],tran[MAXBUFLEN];
-
-	ier=parseNumber<char>(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<char>(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<char>(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<char>(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<int>   (input, "nThreads", MAXBUFLEN, &data->nThreads);
-	if(data->nThreads<0 ){
-		printf("nThreads must be greater than 0!\n");
-		return(NULL);
-	}
-    
-
-	ier=parseNumber<double>(input, "PCAD", MAXBUFLEN, &data->PCAD);
-    ier=parseNumber<double>(input,"RGTC", MAXBUFLEN, &data->RGTC);
-    ier=parseNumber<int>(input,"JJRG", MAXBUFLEN, &data->JJRG);
-    ier=parseNumber<double>(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;
-}
-

UserData.d

@@ -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

UserData.h

@@ -1,221 +0,0 @@
-#ifndef CANTERA_DEF
-#define CANTERA_DEF
-#include <cantera/IdealGasMix.h>
-#include <cantera/transport.h>
-#endif
-
-#include "gridRoutines.h"
-#include <string>
-
-#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
-

gridRoutines.cpp

@@ -1,293 +0,0 @@
-#include "gridRoutines.h"
-#include <stdio.h>
-
-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(c<w){
-		return(w);
-	}
-	else if(c>1.0e0-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;i<nPts;i++){
-		y[i]=x[i];
-	}
-}
-
-int initializeGrid(UserGrid grid){
-	grid->nPts=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<size_t>(input, "basePts"	, MAXBUFLEN, &grid->basePts);
-	if(ier==-1)return(-1);
-
-	ier=parseNumber<double>(input, "gridDensitySlope", MAXBUFLEN, &grid->a);
-	if(ier==-1)return(-1);
-
-	ier=parseNumber<double>(input, "fineGridHalfWidth", MAXBUFLEN, &grid->w);
-	if(ier==-1)return(-1);
-
-	ier=parseNumber<double>(input, "gridRefinement", MAXBUFLEN, &grid->mag);
-	if(ier==-1)return(-1);
-
-	ier=parseNumber<double>(input, "leftRefineFactor", MAXBUFLEN, &grid->leftFac);
-	if(ier==-1)return(-1);
-
-	ier=parseNumber<double>(input, "rightRefineFactor", MAXBUFLEN, &grid->rightFac);
-	if(ier==-1)return(-1);
-
-	ier=parseNumber<int>(input, "refineLeft"	, MAXBUFLEN, &grid->refineLeft);
-	if(ier==-1)return(-1);
-
-	ier=parseNumber<int>(input, "refineRight"	, MAXBUFLEN, &grid->refineRight);
-	if(ier==-1)return(-1);
-
-	ier=parseNumber<double>(input, "position"	, MAXBUFLEN, &grid->position);
-	if(ier==-1)return(-1);
-
-	return(0);
-}
-

gridRoutines.d

@@ -1 +0,0 @@
-gridRoutines.o: gridRoutines.cpp gridRoutines.h parse.h parse.hpp

gridRoutines.h

@@ -1,89 +0,0 @@
-#include "parse.h"
-
-#ifndef GSL_DEF
-#define GSL_DEF
-#include <gsl/gsl_math.h>
-#include <gsl/gsl_spline.h>
-#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

include/UserData.h

@@ -34,11 +34,13 @@ typedef struct UserDataTag{
 	/* Current version only support single and binary component(s) droplet */
 	int dropType;
 	/* Droplet species gamma using UNIFAC method */
-	double gamma[2]; 
-	/* Droplet species composition */
+	std::vector<double> gamma; 
+	/* Droplet species composition, C3H8,n-C7H16,etc.*/
 	std::vector<std::string> dropSpec;
+	/*droplet initial species mole fractions*/
 	std::vector<double> dropMole; 
-    //char dropSpec[2][10] = {"propane","n-heptane"};
+	/*droplet species molecular weight*/
+	std::vector<double> 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<size_t> 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<double>& mole,std::vector<double>& gamma) ;
 

include/parse.h

@@ -1,3 +1,5 @@
+#pragma once
+
 #ifndef PRINT_DEF
 #define PRINT_DEF
 #include <string.h>	//for strings
@@ -12,7 +14,7 @@
 #include <vector>
 #include <sstream>
 
-#ifndef PARSE_DEF	```
+#ifndef PARSE_DEF
 #define PARSE_DEF
 #define MAXBUFLEN 200
 
@@ -30,12 +32,101 @@ template<typename T>
 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<typename T>
+//int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector<T>& 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<typename T> 
-int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,int* dropType, std::vector<T>& dropPara);
+/* Extract the droplet species and molefractions from input file using template */
+/* Generic template function */
+//template<typename T>
+//int parseDropSpec(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector<T>& 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<std::string>(FILE* input, const char* keyword, const size_t bufLen,int* dropType, std::vector<std::string>& dropPara);
+//
+///* Specialization for string */
+//template<>
+//int parseDropSpec<std::string>(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector<std::string>& dropPara);
 
 int parseDrop(FILE* input, const char* keyword,char dropSpec[][10],double dropMole[],const size_t bufLen);
 

include/parse.hpp

@@ -1,3 +1,5 @@
+#pragma once
+
 template<typename T>
 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<std::string>(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector<std::string>& dropPara);
+inline int parseDropSpec<std::string>(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector<std::string>& 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);
+}

include/residue.h

@@ -28,6 +28,7 @@
 
 #include "UserData.h"
 #include <vector> //add the vector module
+#include <algorithm>
 
 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);
+//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<std::string>& composition);
+double getLiquidDensity(const double temp,const double pres, std::vector<std::string>& composition,const std::vector<double>& mole);
+
+double getLiquidCond(const double temp,const double pres, const std::vector<std::string>& composition);
+double getLiquidCond(const double temp,const double pres, std::vector<std::string>& composition,const std::vector<double>& mole);
+
+double getLiquidCpb(const double temp,const double pres, const std::vector<std::string>& composition);
+double getLiquidCpb(const double temp,const double pres, const std::vector<std::string>& composition,const std::vector<double>& mole);
+
+std::vector<double> getLiquidCp(const double temp, const double pres, const std::vector<std::string> &composition);
+double getGasCond(UserData data, double *ydata, size_t gridPoint);
+std::vector<double> getLiquidVH(const double pres,const int dropType);
+
+void mass2mole(const std::vector<double>& mass,std::vector<double>& mole, UserData data);
+
+double getLiquidmassdiff(UserData data, double* ydata, size_t gridPoint,const double temp);
+std::vector<double> getLiquidmassvec(UserData data,double* ydata,int gridPoint);
+std::vector<double> getLiquidmolevec(UserData data,double* ydata,int gridPoint);
+std::vector<std::string> components(int dropType);
+
+std::vector<double> getVapPressure(UserData data, double* ydata,int gridPoint,const std::vector<double> mole_);
+
+double dropletmass(UserData data,double* ydata);
+
+void printIddata(UserData data, double* iddata);
+void printPsidata(UserData data,double* psidata);

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;
 }

macros.h

@@ -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

main.cpp

@@ -1,491 +0,0 @@
-/*
- _____ ___  ____   ____ 
-|_   _/ _ \|  _ \ / ___|
-  | || | | | |_) | |    
-  | || |_| |  _ <| |___ 
-  |_| \___/|_| \_\\____|
-                        
-*/
-
-#include "UserData.h"
-#include "solution.h"
-#include "residue.h"
-#include "macros.h"
-#include "timing.h"
-
-#include <ida/ida.h>
-#include <ida/ida_direct.h>
-#include <sunmatrix/sunmatrix_band.h>
-#include <sunlinsol/sunlinsol_lapackband.h>
-//#include <ida/ida_band.h>
-
-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);
-}

main.d

@@ -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 \
- /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_linearsolver.h \
- /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_iterative.h \
- /opt/scientific/sundials-3.1.1_intel_mkl/include/sunmatrix/sunmatrix_band.h \
- /opt/scientific/sundials-3.1.1_intel_mkl/include/sunlinsol/sunlinsol_lapackband.h \
- /opt/scientific/sundials-3.1.1_intel_mkl/include/sundials/sundials_lapack.h

parse.cpp

@@ -1,79 +0,0 @@
-#include "parse.h"
-void getFromString (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);
-}

parse.d

@@ -1 +0,0 @@
-parse.o: parse.cpp parse.h parse.hpp

parse.h

@@ -1,36 +0,0 @@
-#ifndef PRINT_DEF
-#define PRINT_DEF
-#include <string.h>	//for strings
-#include <stdio.h>	//for printf,scanf
-#include <stdlib.h>	//for atoi, atof
-#include <string>
-#include <cstring>
-#include <iostream>
-#include <stdexcept>
-#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<typename T>
-int parseNumber(FILE* input, const char* keyword, const size_t bufLen, T* n);
-
-template<typename T>
-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
-
-

parse.hpp

@@ -1,75 +0,0 @@
-template<typename T>
-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<typename T>
-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(j<arrLen){
-						//y[j]=atof(ret);
-						getFromString(ret,&y[j]);
-					}
-   		  			ret=strtok(NULL,",");
-					j++;
-				}
-				rewind(input);
-				if(j!=arrLen){
-					printf("Check no: of values entered for %s\n",keyword);
-					printf("%lu values required!\n",arrLen);
-					return(-1);
-				}
-				else{
-					return(0);
-				}
-			}
-		}
-	}
-	rewind(input);
-	return(-1);
-}

residue.d

@@ -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

residue.h

@@ -1,116 +0,0 @@
-#ifndef SUNDIALS_DEF
-#define SUNDIALS_DEF
-#include <sundials/sundials_types.h>
-#include <nvector/nvector_openmp.h>
-#endif
-
-#ifndef PRINT_DEF
-#define PRINT_DEF
-#include <string.h>	//for strings
-#include <string>
-#include <cstring>
-#include <stdio.h>	//for printf,scanf
-#include <stdlib.h>	//for atoi, atof
-#endif
-
-#ifndef CANTERA_DEF
-#define CANTERA_DEF
-#include <cantera/IdealGasMix.h>
-#include <cantera/transport.h>
-#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);

solution.cpp

@@ -1,90 +0,0 @@
-#include "solution.h"
-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){
-
-
-  	*y = N_VNew_OpenMP(neq,nThreads);
-  	if(*y==NULL){
-		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");
-}

solution.d

@@ -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

solution.h

@@ -1,15 +0,0 @@
-#ifndef PRINT_DEF
-#define PRINT_DEF
-#include <string.h>	//for strings
-#include <stdio.h>	//for printf,scanf
-#include <stdlib.h>	//for atoi, atof
-#endif
-
-#ifndef SUNDIALS_DEF
-#define SUNDIALS_DEF
-#include <sundials/sundials_types.h>
-#include <nvector/nvector_openmp.h>
-#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);

src/UserData.cpp

@@ -2,7 +2,18 @@
 #include "parse.h"
 
 void freeUserData(UserData data){
+
 	if(data!=NULL){
+        /*destructor for C++ vector*/
+        using Td = std::vector<double>;
+        using Ts = std::vector<std::string>;
+        using Tt = std::vector<size_t>;
+        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<double>;
+    new(&(data->dropSpec)) std::vector<std::string>;
+    new(&(data->gamma))   std::vector<double>;
+    new(&(data->MW))   std::vector<double>;
+    new(&(data->k_drop))   std::vector<size_t>;
 
 	if(!data){
 		printf("Allocation Failed!\n");
@@ -83,9 +99,14 @@ UserData allocateUserData(FILE *input){
 
 	int ier;
 
-	ier=parseNumber<size_t>(input, "basePts"	, MAXBUFLEN, &data->npts);
-	if(ier==-1 || data->npts<=0){
-		printf("Enter non-zero basePts!\n");
+	ier=parseNumber<size_t>(input, "liquidBasePts"	, MAXBUFLEN, &data->l_npts);
+	if(ier==-1 || data->l_npts<=0){
+		printf("Enter non-zero liquidbasePts!\n");
+		return(NULL);
+	}
+	ier=parseNumber<size_t>(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<int>(input,"dropType",MAXBUFLEN,&data->dropType);
+	ier=parseNumber<int>(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<double>(input,"dropletMole",MAXBUFLEN,&data->dropType,dropMole);
+	ier=parseDropSpec<double>(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<std::string>(input,"dropletComposition",MAXBUFLEN,&data->dropType,dropSpec);
+	ier=parseDropSpec<std::string>(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<int>(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<int>(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<double>(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<char>(input, "transportModel", MAXBUFLEN, tran);
 	if(ier==-1){
 		printf("Enter transportModel!\n");
@@ -371,7 +399,7 @@ UserData allocateUserData(FILE *input){
     			}
 		}
 	}
-
+	
 	//ier=parseNumber<char>(input, "dropletComposition", MAXBUFLEN, data->dropSpec);
 	//if(ier==-1){
 	//	printf("Enter composition of droplet!\n");
@@ -390,43 +418,62 @@ UserData allocateUserData(FILE *input){
     
 
 	ier=parseNumber<double>(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<double>(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<int>(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<double>(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<double> 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<v_.size(); i++){
         gamma[i] = gammaC_[i] ;
     }
+}
+
+
+void getGamma(const std::vector<double>& mole,std::vector<double>& 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; i<v_.size() ; i++){
+			v_[i] = q_[i] * x_[i] / sum_q;
+			ksi_[i] = r_[i] * x_[i] / sum_r ;
+		}
 
+		l_ = 5 * (r_ - q_) - (r_ - ones_) ;
+		sum_l = l_.dot(x_) ;
+		/* calculate the gamma_c  */
+		for(size_t i=0; i<v_.size() ; i++){
+			gammaC_[i] =std::exp( std::log(ksi_[i]/x_[i]) + 5*q_[i]*std::log(v_[i]/ksi_[i]) + l_[i] - ksi_[i]/x_[i]*sum_l );
+		}
+		/******* gamma_R for both propane and n-heptane are 0 **********/
+		/* return the gamma */
+		for(size_t i=0; i<v_.size(); i++){
+			gamma.push_back(gammaC_[i]);
+		}
+	}
+	
 }

src/main.cpp

@@ -33,11 +33,10 @@ void freeAtLast(void* mem, N_Vector *y,
 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);
+  	FILE *input =fopen("input.dat","r");
+  	UserData data=allocateUserData(input);
 	fclose(input);
-	data->clockStart=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);

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<std::string>(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector<std::string>& 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);
-}
+
+///* Specialization for string */
+//template<>
+//int parseDropSpec<std::string>(FILE* input, const char* keyword, const size_t bufLen,const int* dropType, std::vector<std::string>& 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);
+//}

timing.h

@@ -1,2 +0,0 @@
-double get_wall_time();
-double get_cpu_time();

timing.hpp

@@ -1,45 +0,0 @@
-//  Windows
-#ifdef _WIN32
-#include <Windows.h>
-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 <time.h>
-#include <sys/time.h>
-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