Commit 2a1021d6 authored by Marco Drache's avatar Marco Drache
Browse files

feature: assignment of transfer species can be determined

parent b77a049e

include/SimulationController.h

+1 −0
Original line number Diff line number Diff line
@@ -57,6 +57,7 @@ public: 
	void updateSolidsContent(double _solidsContent);

	std::vector<std::string> getSpeciesNames();

	std::vector<std::string> getCoefficientNames();

	int getSpeciesIDTransferSpecies(TransferSpeciesDefinition _transferObject);

	bool speciesIsPolymer(size_t _speciesID);

	void updateCoefficient(int _coefficientID, double _value);

	void updateCoefficient(int _coefficientID, double _A0, double _Ea);

include/modelObjects.h

+10 −0
Original line number Diff line number Diff line
@@ -109,6 +109,16 @@ enum class VolumeBalanceMode { 
	None

};



enum class TransferSpeciesDefinition {

	EntryRadical,

	MonomerM1,

	MonomerM2,

	DeadPolymer,

	Undefined = 99

};

ReactionTemplate StringToReactionTemplate(const std::string& _str);

std::string TransferSpeciesDefinitionToString(TransferSpeciesDefinition _template);



struct polymerSpeciesProperties {

	size_t numPolymers = 0;

	std::vector<uint64_t> numMonomers;

src/SimulationController.cpp

+22 −0
Original line number Diff line number Diff line
@@ -463,5 +463,27 @@ void SimulationController::exportPolymers(std::string _prefixFilename, double _r 
		kMC->exportPolymersCLD(simulationParameter.outputdir + "/" + "Polymers." + to_string(_reactionTime), currentModel);

	}

}

int SimulationController::getSpeciesIDTransferSpecies(TransferSpeciesDefinition _transferObject) {

	vector<parameterObject> parameterObjects  = currentModel->getParameters();

	string speciesName = "";

	for (auto& elem : parameterObjects) {

		if (elem.name == TransferSpeciesDefinitionToString(_transferObject)) {

			speciesName = elem.description;

			break;

		}

	}

	if (speciesName != "") {

		vector<speciesObject> speciesList = currentModel->getSpecies();

		for (size_t idxSpecies = 0; idxSpecies < speciesList.size(); idxSpecies++) {

			if (speciesList.at(idxSpecies).name == speciesName) {

				return idxSpecies;

			}

		}

	}

	else {

		return -1;

	}

	return -1;

}

} // namespace

src/modelObjects.cpp

+27 −0
Original line number Diff line number Diff line
@@ -196,6 +196,33 @@ ReactionTemplate StringToReactionTemplate(const std::string& _str) { 
	}	

	return ReactionTemplate::Undefined;

}

std::string TransferSpeciesDefinitionToString(TransferSpeciesDefinition _template) {

	switch (_template) {

	case TransferSpeciesDefinition::EntryRadical:

		return "EntryRadical";

	case TransferSpeciesDefinition::MonomerM1:

		return "MonomerM1";

	case TransferSpeciesDefinition::MonomerM2:

		return "MonomerM2";

	case TransferSpeciesDefinition::DeadPolymer:

		return "DeadPolymer";

	}

}

TransferSpeciesDefinition StringToTransferSpeciesDefinition(const std::string& _str) {

	if (_str == "EntryRadical") {

		return TransferSpeciesDefinition::EntryRadical;

	}

	if (_str == "MonomerM1") {

		return TransferSpeciesDefinition::MonomerM1;

	}

	if (_str == "MonomerM2") {

		return TransferSpeciesDefinition::MonomerM2;

	}

	if (_str == "DeadPolymer") {

		return TransferSpeciesDefinition::DeadPolymer;

	}

}



uint8_t ConnectTypeToInt(ConnectType _type) {

	if (_type == ConnectType::Termination) {

		return 0;