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root/OpenMD/branches/development/src/brains/ForceManager.cpp

Comparing:
trunk/src/brains/ForceManager.cpp (file contents), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/brains/ForceManager.cpp (file contents), Revision 1489 by gezelter, Tue Aug 10 18:34:59 2010 UTC

#	Line 57 | Line 57
57		#include "primitives/Bend.hpp"
58		#include "primitives/Torsion.hpp"
59		#include "primitives/Inversion.hpp"
60	+
61		namespace OpenMD {
62	+
63	+	ForceManager::ForceManager(SimInfo * info) : info_(info),
64	+	NBforcesInitialized_(false) {
65	+	lj_ = LJ::Instance();
66	+	lj_->setForceField(info_->getForceField());
67
68	<	void ForceManager::calcForces(bool needPotential, bool needStress) {
68	>	gb_ = GB::Instance();
69	>	gb_->setForceField(info_->getForceField());
70	>
71	>	sticky_ = Sticky::Instance();
72	>	sticky_->setForceField(info_->getForceField());
73	>
74	>	eam_ = EAM::Instance();
75	>	eam_->setForceField(info_->getForceField());
76	>
77	>	sc_ = SC::Instance();
78	>	sc_->setForceField(info_->getForceField());
79	>	}
80	>
81	>	void ForceManager::calcForces() {
82
83		if (!info_->isFortranInitialized()) {
84		info_->update();
#	Line 69 | Line 88 | namespace OpenMD {
88
89		calcShortRangeInteraction();
90
91	<	calcLongRangeInteraction(needPotential, needStress);
91	>	calcLongRangeInteraction();
92
93	<	postCalculation(needStress);
93	>	postCalculation();
94
95		}
96
#	Line 145 | Line 164 | namespace OpenMD {
164		RealType angle;
165		bend->calcForce(angle);
166		RealType currBendPot = bend->getPotential();
167	+
168		bendPotential += bend->getPotential();
169		std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
170		if (i == bendDataSets.end()) {
#	Line 222 | Line 242 | namespace OpenMD {
242
243		}
244
245	<	void ForceManager::calcLongRangeInteraction(bool needPotential,
226	<	bool needStress) {
245	>	void ForceManager::calcLongRangeInteraction() {
246		Snapshot* curSnapshot;
247		DataStorage* config;
248		RealType* frc;
#	Line 276 | Line 295 | namespace OpenMD {
295		RealType longRangePotential[LR_POT_TYPES];
296		RealType lrPot = 0.0;
297		Vector3d totalDipole;
279	–	short int passedCalcPot = needPotential;
280	–	short int passedCalcStress = needStress;
298		int isError = 0;
299
300		for (int i=0; i<LR_POT_TYPES;i++){
#	Line 293 | Line 310 | namespace OpenMD {
310		tau.getArrayPointer(),
311		longRangePotential,
312		particlePot,
296	–	&passedCalcPot,
297	–	&passedCalcStress,
313		&isError );
314
315		if( isError ){
#	Line 323 | Line 338 | namespace OpenMD {
338		}
339
340
341	<	void ForceManager::postCalculation(bool needStress) {
341	>	void ForceManager::postCalculation() {
342		SimInfo::MoleculeIterator mi;
343		Molecule* mol;
344		Molecule::RigidBodyIterator rbIter;
#	Line 336 | Line 351 | namespace OpenMD {
351		mol = info_->nextMolecule(mi)) {
352		for (rb = mol->beginRigidBody(rbIter); rb != NULL;
353		rb = mol->nextRigidBody(rbIter)) {
354	<	if (needStress) {
355	<	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
341	<	tau += rbTau;
342	<	} else{
343	<	rb->calcForcesAndTorques();
344	<	}
354	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
355	>	tau += rbTau;
356		}
357		}
358	<
348	<	if (needStress) {
358	>
359		#ifdef IS_MPI
360	<	Mat3x3d tmpTau(tau);
361	<	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
362	<	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
360	>	Mat3x3d tmpTau(tau);
361	>	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
362	>	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
363		#endif
364	<	curSnapshot->statData.setTau(tau);
355	<	}
364	>	curSnapshot->statData.setTau(tau);
365		}
366
367		} //end namespace OpenMD

Comparing:
trunk/src/brains/ForceManager.cpp (property svn:keywords), Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC vs.
branches/development/src/brains/ForceManager.cpp (property svn:keywords), Revision 1489 by gezelter, Tue Aug 10 18:34:59 2010 UTC

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