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root/OpenMD/trunk/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.
Revision 1610 by gezelter, Fri Aug 12 14:37:25 2011 UTC

#	Line 59 | Line 59 | namespace OpenMD {
59		#include "primitives/Inversion.hpp"
60		namespace OpenMD {
61
62	<	void ForceManager::calcForces(bool needPotential, bool needStress) {
62	>	void ForceManager::calcForces() {
63
64		if (!info_->isFortranInitialized()) {
65		info_->update();
#	Line 69 | Line 69 | namespace OpenMD {
69
70		calcShortRangeInteraction();
71
72	<	calcLongRangeInteraction(needPotential, needStress);
72	>	calcLongRangeInteraction();
73
74	<	postCalculation(needStress);
74	>	postCalculation();
75
76		}
77
#	Line 145 | Line 145 | namespace OpenMD {
145		RealType angle;
146		bend->calcForce(angle);
147		RealType currBendPot = bend->getPotential();
148	+
149		bendPotential += bend->getPotential();
150		std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
151		if (i == bendDataSets.end()) {
#	Line 222 | Line 223 | namespace OpenMD {
223
224		}
225
226	<	void ForceManager::calcLongRangeInteraction(bool needPotential,
226	<	bool needStress) {
226	>	void ForceManager::calcLongRangeInteraction() {
227		Snapshot* curSnapshot;
228		DataStorage* config;
229		RealType* frc;
#	Line 276 | Line 276 | namespace OpenMD {
276		RealType longRangePotential[LR_POT_TYPES];
277		RealType lrPot = 0.0;
278		Vector3d totalDipole;
279	–	short int passedCalcPot = needPotential;
280	–	short int passedCalcStress = needStress;
279		int isError = 0;
280
281		for (int i=0; i<LR_POT_TYPES;i++){
#	Line 293 | Line 291 | namespace OpenMD {
291		tau.getArrayPointer(),
292		longRangePotential,
293		particlePot,
296	–	&passedCalcPot,
297	–	&passedCalcStress,
294		&isError );
295
296		if( isError ){
#	Line 306 | Line 302 | namespace OpenMD {
302		for (int i=0; i<LR_POT_TYPES;i++){
303		lrPot += longRangePotential[i]; //Quick hack
304		}
305	<
305	>
306		// grab the simulation box dipole moment if specified
307		if (info_->getCalcBoxDipole()){
308		getAccumulatedBoxDipole(totalDipole.getArrayPointer());
#	Line 323 | Line 319 | namespace OpenMD {
319		}
320
321
322	<	void ForceManager::postCalculation(bool needStress) {
322	>	void ForceManager::postCalculation() {
323		SimInfo::MoleculeIterator mi;
324		Molecule* mol;
325		Molecule::RigidBodyIterator rbIter;
#	Line 336 | Line 332 | namespace OpenMD {
332		mol = info_->nextMolecule(mi)) {
333		for (rb = mol->beginRigidBody(rbIter); rb != NULL;
334		rb = mol->nextRigidBody(rbIter)) {
335	<	if (needStress) {
336	<	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
341	<	tau += rbTau;
342	<	} else{
343	<	rb->calcForcesAndTorques();
344	<	}
335	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
336	>	tau += rbTau;
337		}
338		}
339	<
348	<	if (needStress) {
339	>
340		#ifdef IS_MPI
341	<	Mat3x3d tmpTau(tau);
342	<	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
343	<	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
341	>	Mat3x3d tmpTau(tau);
342	>	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
343	>	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
344		#endif
345	<	curSnapshot->statData.setTau(tau);
355	<	}
345	>	curSnapshot->statData.setTau(tau);
346		}
347
348		} //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.
Revision 1610 by gezelter, Fri Aug 12 14:37:25 2011 UTC

#	Line 0 | Line 1
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