C++ (Cpp) Species::ReadFromSmiles Exemples

Exemple #1

Fichier : InterfaceFunctions.cpp Projet : janakagithub/Model-SEED-core

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;
}