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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 1483 by gezelter, Tue Jul 27 21:17:31 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	>	eam_ = EAM::Instance();
72	>	eam_->setForceField(info_->getForceField());
73	>	}
74	>
75	>	void ForceManager::calcForces() {
76
77		if (!info_->isFortranInitialized()) {
78		info_->update();
#	Line 69 | Line 82 | namespace OpenMD {
82
83		calcShortRangeInteraction();
84
85	<	calcLongRangeInteraction(needPotential, needStress);
85	>	calcLongRangeInteraction();
86
87	<	postCalculation(needStress);
87	>	postCalculation();
88
89		}
90
#	Line 145 | Line 158 | namespace OpenMD {
158		RealType angle;
159		bend->calcForce(angle);
160		RealType currBendPot = bend->getPotential();
161	+
162		bendPotential += bend->getPotential();
163		std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
164		if (i == bendDataSets.end()) {
#	Line 222 | Line 236 | namespace OpenMD {
236
237		}
238
239	<	void ForceManager::calcLongRangeInteraction(bool needPotential,
226	<	bool needStress) {
239	>	void ForceManager::calcLongRangeInteraction() {
240		Snapshot* curSnapshot;
241		DataStorage* config;
242		RealType* frc;
#	Line 276 | Line 289 | namespace OpenMD {
289		RealType longRangePotential[LR_POT_TYPES];
290		RealType lrPot = 0.0;
291		Vector3d totalDipole;
279	–	short int passedCalcPot = needPotential;
280	–	short int passedCalcStress = needStress;
292		int isError = 0;
293
294		for (int i=0; i<LR_POT_TYPES;i++){
#	Line 293 | Line 304 | namespace OpenMD {
304		tau.getArrayPointer(),
305		longRangePotential,
306		particlePot,
296	–	&passedCalcPot,
297	–	&passedCalcStress,
307		&isError );
308
309		if( isError ){
#	Line 323 | Line 332 | namespace OpenMD {
332		}
333
334
335	<	void ForceManager::postCalculation(bool needStress) {
335	>	void ForceManager::postCalculation() {
336		SimInfo::MoleculeIterator mi;
337		Molecule* mol;
338		Molecule::RigidBodyIterator rbIter;
#	Line 336 | Line 345 | namespace OpenMD {
345		mol = info_->nextMolecule(mi)) {
346		for (rb = mol->beginRigidBody(rbIter); rb != NULL;
347		rb = mol->nextRigidBody(rbIter)) {
348	<	if (needStress) {
349	<	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
341	<	tau += rbTau;
342	<	} else{
343	<	rb->calcForcesAndTorques();
344	<	}
348	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
349	>	tau += rbTau;
350		}
351		}
352	<
348	<	if (needStress) {
352	>
353		#ifdef IS_MPI
354	<	Mat3x3d tmpTau(tau);
355	<	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
356	<	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
354	>	Mat3x3d tmpTau(tau);
355	>	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
356	>	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
357		#endif
358	<	curSnapshot->statData.setTau(tau);
355	<	}
358	>	curSnapshot->statData.setTau(tau);
359		}
360
361		} //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 1483 by gezelter, Tue Jul 27 21:17:31 2010 UTC

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