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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 1480 by gezelter, Mon Jul 26 19:50:53 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	>	eam_ = EAM::Instance();
69	>	eam_->setForceField(info_->getForceField());
70	>	}
71	>
72	>	void ForceManager::calcForces() {
73
74		if (!info_->isFortranInitialized()) {
75		info_->update();
#	Line 69 | Line 79 | namespace OpenMD {
79
80		calcShortRangeInteraction();
81
82	<	calcLongRangeInteraction(needPotential, needStress);
82	>	calcLongRangeInteraction();
83
84	<	postCalculation(needStress);
84	>	postCalculation();
85
86		}
87
#	Line 145 | Line 155 | namespace OpenMD {
155		RealType angle;
156		bend->calcForce(angle);
157		RealType currBendPot = bend->getPotential();
158	+
159		bendPotential += bend->getPotential();
160		std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
161		if (i == bendDataSets.end()) {
#	Line 222 | Line 233 | namespace OpenMD {
233
234		}
235
236	<	void ForceManager::calcLongRangeInteraction(bool needPotential,
226	<	bool needStress) {
236	>	void ForceManager::calcLongRangeInteraction() {
237		Snapshot* curSnapshot;
238		DataStorage* config;
239		RealType* frc;
#	Line 276 | Line 286 | namespace OpenMD {
286		RealType longRangePotential[LR_POT_TYPES];
287		RealType lrPot = 0.0;
288		Vector3d totalDipole;
279	–	short int passedCalcPot = needPotential;
280	–	short int passedCalcStress = needStress;
289		int isError = 0;
290
291		for (int i=0; i<LR_POT_TYPES;i++){
#	Line 293 | Line 301 | namespace OpenMD {
301		tau.getArrayPointer(),
302		longRangePotential,
303		particlePot,
296	–	&passedCalcPot,
297	–	&passedCalcStress,
304		&isError );
305
306		if( isError ){
#	Line 323 | Line 329 | namespace OpenMD {
329		}
330
331
332	<	void ForceManager::postCalculation(bool needStress) {
332	>	void ForceManager::postCalculation() {
333		SimInfo::MoleculeIterator mi;
334		Molecule* mol;
335		Molecule::RigidBodyIterator rbIter;
#	Line 336 | Line 342 | namespace OpenMD {
342		mol = info_->nextMolecule(mi)) {
343		for (rb = mol->beginRigidBody(rbIter); rb != NULL;
344		rb = mol->nextRigidBody(rbIter)) {
345	<	if (needStress) {
346	<	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
341	<	tau += rbTau;
342	<	} else{
343	<	rb->calcForcesAndTorques();
344	<	}
345	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
346	>	tau += rbTau;
347		}
348		}
349	<
348	<	if (needStress) {
349	>
350		#ifdef IS_MPI
351	<	Mat3x3d tmpTau(tau);
352	<	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
353	<	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
351	>	Mat3x3d tmpTau(tau);
352	>	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
353	>	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
354		#endif
355	<	curSnapshot->statData.setTau(tau);
355	<	}
355	>	curSnapshot->statData.setTau(tau);
356		}
357
358		} //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 1480 by gezelter, Mon Jul 26 19:50:53 2010 UTC

#	Line 0 | Line 1
1	+	Author Id Revision Date

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