Commit 79186939 authored by Marco Drache's avatar Marco Drache
Browse files

feature: feed polymers from binary file

parent e81f2b42

include/SimulationController.h

+1 −0
Original line number Diff line number Diff line
@@ -46,6 +46,7 @@ public: 
	const MnMw exportPolymers(double _reactionTime) const;

	const void exportPolymers(std::string _filename, uint64_t _addID, bool _writeHeader) const;

	void addPolymerMolecule(int _speciesID, Polymer* _p);

	void addPolymerMolecules(std::string _filename, int _speciesID);

	void feedMol(int _speciesID, double _mol);

	void updateMol(int _speciesID, double _mol);

	void updateVolume(double _volume);

include/simulation.h

+1 −0
Original line number Diff line number Diff line
@@ -55,6 +55,7 @@ public: 
	void setRateCoeficient(int _id, double _value);

	void addMolecules(int _id, int64_t _plusmole);

	void addPolymerMolecule(int _speciesID, Polymer* _p);

	void addPolymerMolecules(std::string _filename, int _speciesID);

	Polymer* getPolymerMolecule(int _speciesID);

	std::vector<Polymer*> getAllPolymers(int _speciesID);

	void importSpecies(int indexS, int indexM, const std::string& _filename, int _format);

src/SimulationController.cpp

+4 −0
Original line number Diff line number Diff line
@@ -302,6 +302,9 @@ Polymer* SimulationController::getPolymer(const int _id) { 
void SimulationController::addPolymerMolecule(int _speciesID, Polymer* _p) {

	kMC->addPolymerMolecule(_speciesID, _p);

}

void SimulationController::addPolymerMolecules(string _filename, int _speciesID) {

	kMC->addPolymerMolecules(_filename, _speciesID);

}

vector<double> SimulationController::getState() {

	vector<double> mol;

	vector<speciesObject> speciesList = currentModel->getSpecies();
@@ -465,6 +468,7 @@ void SimulationController::exportPolymers(std::string _prefixFilename, double _r 
}

void SimulationController::exportPolymerSegments(std::string _filename, int _speciesID, double _molPolymerSegments) {

	uint64_t numPolymerSegments = currentState->getNumMolecules(_molPolymerSegments);

	cout << "export num Seg: " << numPolymerSegments << endl;

	kMC->exportPolymers(_speciesID, _filename, currentModel, numPolymerSegments);

}

src/simulation.cpp

+29 −1
Original line number Diff line number Diff line
@@ -595,6 +595,33 @@ void Simulation::addPolymerMolecule(int _speciesID, Polymer* _p) { 
		solidsContentBalance.solidsContentMoleculeCounter[i] += _p->getM(int(i));

	}

}

void Simulation::addPolymerMolecules(std::string _filename, int _speciesID) {

	ifstream file;

	int size;

	file.open(_filename, ios::binary);

	if (!file.is_open()) {

		cout << "addPolymerMolecules: Failed open file " << _filename << endl;

		return;

	}

	size_t macromolSpeciesIdx = 0;

	for (size_t idx = 0; idx < macromolSpecies.size(); idx++) {

		if (macromolSpecies[idx]->getID() == _speciesID) {

			macromolSpeciesIdx = idx;

		}

	}

	file.read((char*)&size, sizeof(size_t));

	

	for (uint64_t i = 0; i < size; i++) {

		Polymer* p = new Polymer();

		moleculeCounter[_speciesID] += 1;

		p->importPolymer(&file);

		macromolSpecies[macromolSpeciesIdx]->addPolymer(p);

		for (size_t i = 0; i < solidsContentBalance.solidsContentMoleculeCounter.size(); i++) {

			solidsContentBalance.solidsContentMoleculeCounter[i] += p->getM(int(i));

		}

	}

	file.close();

}

Polymer* Simulation::getPolymerMolecule(int _speciesID) {

	if (moleculeCounter[_speciesID] == 0) {

		return nullptr;
@@ -721,7 +748,8 @@ bool Simulation::exportPolymers(int _id, const std::string& _filename, const kin 
						numMonomersAll += numMonomers;

					}

				}

				polymerForExport.push_back(elem->popPolymerForTransfer(_id));

				moleculeCounter[_id] -= 1;

				polymerForExport.push_back(p);

				if (numPolymerSegmentsLeft < numMonomersAll) {

					numPolymerSegmentsLeft = 0;

				}