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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 1485 by gezelter, Wed Jul 28 19:52:00 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	>
78	>	void ForceManager::calcForces() {
79
80		if (!info_->isFortranInitialized()) {
81		info_->update();
#	Line 69 | Line 85 | namespace OpenMD {
85
86		calcShortRangeInteraction();
87
88	<	calcLongRangeInteraction(needPotential, needStress);
88	>	calcLongRangeInteraction();
89
90	<	postCalculation(needStress);
90	>	postCalculation();
91
92		}
93
#	Line 145 | Line 161 | namespace OpenMD {
161		RealType angle;
162		bend->calcForce(angle);
163		RealType currBendPot = bend->getPotential();
164	+
165		bendPotential += bend->getPotential();
166		std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
167		if (i == bendDataSets.end()) {
#	Line 222 | Line 239 | namespace OpenMD {
239
240		}
241
242	<	void ForceManager::calcLongRangeInteraction(bool needPotential,
226	<	bool needStress) {
242	>	void ForceManager::calcLongRangeInteraction() {
243		Snapshot* curSnapshot;
244		DataStorage* config;
245		RealType* frc;
#	Line 276 | Line 292 | namespace OpenMD {
292		RealType longRangePotential[LR_POT_TYPES];
293		RealType lrPot = 0.0;
294		Vector3d totalDipole;
279	–	short int passedCalcPot = needPotential;
280	–	short int passedCalcStress = needStress;
295		int isError = 0;
296
297		for (int i=0; i<LR_POT_TYPES;i++){
#	Line 293 | Line 307 | namespace OpenMD {
307		tau.getArrayPointer(),
308		longRangePotential,
309		particlePot,
296	–	&passedCalcPot,
297	–	&passedCalcStress,
310		&isError );
311
312		if( isError ){
#	Line 323 | Line 335 | namespace OpenMD {
335		}
336
337
338	<	void ForceManager::postCalculation(bool needStress) {
338	>	void ForceManager::postCalculation() {
339		SimInfo::MoleculeIterator mi;
340		Molecule* mol;
341		Molecule::RigidBodyIterator rbIter;
#	Line 336 | Line 348 | namespace OpenMD {
348		mol = info_->nextMolecule(mi)) {
349		for (rb = mol->beginRigidBody(rbIter); rb != NULL;
350		rb = mol->nextRigidBody(rbIter)) {
351	<	if (needStress) {
352	<	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
341	<	tau += rbTau;
342	<	} else{
343	<	rb->calcForcesAndTorques();
344	<	}
351	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
352	>	tau += rbTau;
353		}
354		}
355	<
348	<	if (needStress) {
355	>
356		#ifdef IS_MPI
357	<	Mat3x3d tmpTau(tau);
358	<	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
359	<	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
357	>	Mat3x3d tmpTau(tau);
358	>	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
359	>	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
360		#endif
361	<	curSnapshot->statData.setTau(tau);
355	<	}
361	>	curSnapshot->statData.setTau(tau);
362		}
363
364		} //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 1485 by gezelter, Wed Jul 28 19:52:00 2010 UTC

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