Commit 61237f59 authored by Marco Drache's avatar Marco Drache
Browse files

feature: Propagation_PnQnp1_changeMonomer

parent c3cfd91e

include/Reaction.h

+11 −0
Original line number Diff line number Diff line
@@ -164,6 +164,17 @@ private: 
	uint64_t* solidsContentMoleculeCounter;

};



class Propagation_PnQnp1_changeMonomer : public Reaction {

public:

	Propagation_PnQnp1_changeMonomer(const double* _kmc, uint64_t* _educt1c, uint64_t* _educt2c, uint64_t* _product1c,

		polymerSpecies* _macroEduct1, polymerSpecies* _macroProduct1, int _monomerIDProduct, uint64_t* _solidsContentMoleculeCounter);

	virtual double calculatePartialProbability() const override;

	virtual TerminationConditions execute() override;

private:

	const int monomerIDProduct;

	uint64_t* solidsContentMoleculeCounter;

};



class Termination_PnPmDnDm : public Reaction {

public:

	Termination_PnPmDnDm(const double* _kmc, uint64_t* _educt1c, uint64_t* _educt2c, uint64_t* _product1c, uint64_t* _product2c,

src/Reaction.cpp

+24 −0
Original line number Diff line number Diff line
@@ -368,6 +368,30 @@ double Propagation_PnQnp1::calculatePartialProbability() const { 
	return *kmc * *eductCounter[0] * *eductCounter[1];

}



Propagation_PnQnp1_changeMonomer::Propagation_PnQnp1_changeMonomer(const double* _kmc, uint64_t* _educt1c, uint64_t* _educt2c, uint64_t* _product1c,

	polymerSpecies* _macroEduct1, polymerSpecies* _macroProduct1, int _monomerIDProduct, uint64_t* _solidsContentMoleculeCounter)

	: Reaction(2, 1, _kmc, 1, 1), monomerIDProduct(_monomerIDProduct), solidsContentMoleculeCounter(_solidsContentMoleculeCounter) {

	eductCounter[0] = _educt1c;

	eductCounter[1] = _educt2c;

	productCounter[0] = _product1c;

	macroEduct[0] = _macroEduct1;

	macroProduct[0] = _macroProduct1;

}



TerminationConditions Propagation_PnQnp1_changeMonomer::execute() {

	--*eductCounter[0];

	--*eductCounter[1];

	++*productCounter[0];

	++*solidsContentMoleculeCounter;

	Polymer* p = macroEduct[0]->popPolymer();

	p->addM(monomerIDProduct);

	macroProduct[0]->addPolymer(p);

	return TerminationConditions::Undefined;

}

double Propagation_PnQnp1_changeMonomer::calculatePartialProbability() const {

	return *kmc * *eductCounter[0] * *eductCounter[1];

}



Termination_PnPmDnDm::Termination_PnPmDnDm(const double* _kmc, uint64_t* _educt1c, uint64_t* _educt2c, uint64_t* _product1c, uint64_t* _product2c,

	polymerSpecies* _macroEduct1, polymerSpecies* _macroEduct2, polymerSpecies* _macroProduct1, polymerSpecies* _macroProduct2)

	: Reaction(2, 2, _kmc, 2, 2) {

src/simulation.cpp

+11 −0
Original line number Diff line number Diff line
@@ -286,6 +286,17 @@ void Simulation::initReactions(const kineticModel* _mcPolymerModel) { 
														&solidsContentBalance.solidsContentMoleculeCounter[elem.eductIdList.at(1)]);

			break;

		}

		case ReactionTemplate::Propagation_PnQnp1_changeMonomer: {

			reactions[elem.id] = new Propagation_PnQnp1_changeMonomer(&reactionRateCoefficientsMC[elem.coefficientID],

				&moleculeCounter[elem.eductIdList.at(0)],

				&moleculeCounter[elem.eductIdList.at(1)],

				&moleculeCounter[elem.productIdList.at(0)],

				getPolymerSpecies(elem.eductIdList.at(0)),

				getPolymerSpecies(elem.productIdList.at(0)),

				elem.productIdList.at(1),

				&solidsContentBalance.solidsContentMoleculeCounter[elem.eductIdList.at(1)]);

			break;

		}

		case ReactionTemplate::Termination_PnPmDnDm: {

			reactions[elem.id] = new Termination_PnPmDnDm(&reactionRateCoefficientsMC[elem.coefficientID],

														&moleculeCounter[elem.eductIdList.at(0)],