int GLPKPrintFromSolver(int lpcount) {
if (GLPKModel == NULL) {
FErrorFile() << "Cannot print problem because problem does not exist." << endl;
FlushErrorFile();
return FAIL;
}
string Filename = CheckFilename(FOutputFilepath()+GetParameter("LP filename"));
int Status = glp_write_lp(GLPKModel,NULL,ConvertStringToCString(Filename));
if (Status) {
FErrorFile() << "Unable to write problem to file due to error in writing function." << endl;
FlushErrorFile();
return FAIL;
}
Filename = CheckFilename(FOutputFilepath()+GetParameter("LP filename")+itoa(lpcount));
Status = glp_write_lp(GLPKModel,NULL,ConvertStringToCString(Filename));
if (Status) {
FErrorFile() << "Unable to write problem to file due to error in writing function." << endl;
FlushErrorFile();
return FAIL;
}
return SUCCESS;
}
void ProcessMolfiles() {
string fullfile = FOutputFilepath()+"MolfileInput.txt";
ifstream Input;
if (!OpenInput(Input,fullfile)) {
return;
}
ofstream Output;
string outfile = FOutputFilepath()+"MolfileOutput.txt";
if (OpenOutput(Output,outfile)) {
Data* NewData = new Data(0);
Output << "id\tmolfile\tgroups\tcharge\tformula\tstringcode\tmass\tdeltaG\tdeltaGerr" << endl;
GetStringsFileline(Input,"\t",false);
while(!Input.eof()) {
vector<string>* strings = GetStringsFileline(Input,"\t",false);
if (strings->size() >= 2) {
Species* NewSpecies = new Species("", NewData, false);
NewSpecies->ReadFromMol(FOutputFilepath()+"molfiles/"+(*strings)[1]);
NewSpecies->PerformAllCalculations(true,true,true,true,true);
string cues = NewSpecies->CreateStructuralCueList();
findandreplace(cues,"\t","|");
Output << (*strings)[0] << "\t" << (*strings)[1] << "\t" << cues << "\t" << NewSpecies->FCharge() << "\t" << NewSpecies->FFormula() << "\t";
Output << NewSpecies->FCode() << "\t" << NewSpecies->FMW() << "\t" << NewSpecies->FEstDeltaG() << "\t" << NewSpecies->FEstDeltaGUncertainty() << endl;
delete NewSpecies;
}
delete strings;
}
Output.close();
}
Input.close();
}
int CPLEXPrintFromSolver() {
int Status = 0;
if (CPLEXenv == NULL) {
FErrorFile() << "Cannot print problem to file because CPLEX environment is not open." << endl;
FlushErrorFile();
return FAIL;
}
if (CPLEXModel == NULL) {
FErrorFile() << "Cannot print problem to file because no CPLEX model exists." << endl;
FlushErrorFile();
return FAIL;
}
string Filename = CheckFilename(FOutputFilepath()+GetParameter("LP filename"));
Status = CPXwriteprob (CPLEXenv, CPLEXModel,Filename.data(), "LP");
if (Status) {
FErrorFile() << "Cannot print problem to file for unknown reason." << endl;
FlushErrorFile();
return FAIL;
}
return SUCCESS;
}
int CPLEXInitialize() {
int Status = 0;
//First I open the CPLEX environment if it is not already open
if (CPLEXenv == NULL) {
CPLEXenv = CPXopenCPLEX (&Status);
}
if (CPLEXenv == NULL || Status) {
FErrorFile() << "Failed to initialize CPLEX environment. Check license server on aterneus." << endl;
FlushErrorFile();
return FAIL;
}
//Now I set any environment variables
Status = CPXsetintparam(CPLEXenv, CPX_PARAM_SCRIND, CPX_ON);
Status = CPXsetdblparam(CPLEXenv, CPX_PARAM_WORKMEM, 50);
Status = CPXsetstrparam(CPLEXenv, CPX_PARAM_WORKDIR, FOutputFilepath().data());
Status = CPXsetintparam(CPLEXenv, CPX_PARAM_NODEFILEIND, 2);
Status = CPXsetdblparam(CPLEXenv, CPX_PARAM_TRELIM, 50);
if (Status) {
FErrorFile() << "Failed to set screen indicators to on." << endl;
FlushErrorFile();
return FAIL;
}
if (GetParameter("CPLEX solver time limit").length() > 0 && GetParameter("CPLEX solver time limit").compare("none") != 0) {
Status = CPXsetdblparam (CPLEXenv, CPX_PARAM_TILIM, atof(GetParameter("CPLEX solver time limit").data()));
if (Status) {
FErrorFile() << "Failed to set CPLEX time limit." << endl;
FlushErrorFile();
return FAIL;
}
}
//I set the number of processors to run on if allowed to
// SYSTEM_INFO sysinfo;
// GetSystemInfo( &sysinfo );
// int numCPU = sysinfo.dwNumberOfProcessors;
Status = CPXsetintparam(CPLEXenv, CPX_PARAM_THREADS, 1);
Status = CPXsetintparam(CPLEXenv, CPX_PARAM_PARALLELMODE, 0);
Status = CPXsetintparam (CPLEXenv, CPX_PARAM_MIPDISPLAY, 0);
//Next I clear out any models that currently exist
if (CPLEXClearSolver() != SUCCESS) {
return FAIL; //error message already printed
}
//Now I create a new CPLEX model
CPLEXModel = CPXcreateprob (CPLEXenv, &Status, "LPProb");
Status = CPXchgprobtype(CPLEXenv, CPLEXModel, CPXPROB_LP);
if (Status || CPLEXModel == NULL) {
FErrorFile() << "Failed to create new CPLEX model." << endl;
FlushErrorFile();
return FAIL;
}
return SUCCESS;
}
