void CreateStringCode(string InputFilename, string OutputFilename) { Data* NewData = new Data(0); string TempFilename; Species* NewSpecies = new Species(TempFilename,NewData); if (InputFilename.length() > 3 && InputFilename.substr(InputFilename.length()-3,3).compare("mol") == 0) { NewSpecies->ReadFromMol(InputFilename); } else if (InputFilename.length() > 3 && InputFilename.substr(InputFilename.length()-3,3).compare("dat") == 0) { NewSpecies->ReadFromDat(InputFilename); } else { NewSpecies->ReadFromSmiles(InputFilename); } NewSpecies->MakeNeutral(); NewSpecies->PerformAllCalculations(false,true,true,false,false); ofstream Output; if (!OpenOutput(Output,OutputFilename)) { return; } Output << NewSpecies->FCode(); Output.close(); delete NewData; }