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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 1467 by gezelter, Sat Jul 17 15:33:03 2010 UTC

#	Line 57 | Line 57
57		#include "primitives/Bend.hpp"
58		#include "primitives/Torsion.hpp"
59		#include "primitives/Inversion.hpp"
60	+	#include "nonbonded/LJ.hpp"
61	+
62		namespace OpenMD {
63
64	<	void ForceManager::calcForces(bool needPotential, bool needStress) {
64	>	void ForceManager::calcForces() {
65
66		if (!info_->isFortranInitialized()) {
67		info_->update();
68		}
69
70	+	if (!NBforcesInitialized_) {
71	+	LJ* lj = new LJ(info_->getForceField());
72	+	lj->initialize();
73	+	}
74	+
75		preCalculation();
76
77		calcShortRangeInteraction();
78
79	<	calcLongRangeInteraction(needPotential, needStress);
79	>	calcLongRangeInteraction();
80
81	<	postCalculation(needStress);
81	>	postCalculation();
82
83		}
84
#	Line 145 | Line 152 | namespace OpenMD {
152		RealType angle;
153		bend->calcForce(angle);
154		RealType currBendPot = bend->getPotential();
155	+
156		bendPotential += bend->getPotential();
157		std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
158		if (i == bendDataSets.end()) {
#	Line 222 | Line 230 | namespace OpenMD {
230
231		}
232
233	<	void ForceManager::calcLongRangeInteraction(bool needPotential,
226	<	bool needStress) {
233	>	void ForceManager::calcLongRangeInteraction() {
234		Snapshot* curSnapshot;
235		DataStorage* config;
236		RealType* frc;
#	Line 276 | Line 283 | namespace OpenMD {
283		RealType longRangePotential[LR_POT_TYPES];
284		RealType lrPot = 0.0;
285		Vector3d totalDipole;
279	–	short int passedCalcPot = needPotential;
280	–	short int passedCalcStress = needStress;
286		int isError = 0;
287
288		for (int i=0; i<LR_POT_TYPES;i++){
#	Line 293 | Line 298 | namespace OpenMD {
298		tau.getArrayPointer(),
299		longRangePotential,
300		particlePot,
296	–	&passedCalcPot,
297	–	&passedCalcStress,
301		&isError );
302
303		if( isError ){
#	Line 323 | Line 326 | namespace OpenMD {
326		}
327
328
329	<	void ForceManager::postCalculation(bool needStress) {
329	>	void ForceManager::postCalculation() {
330		SimInfo::MoleculeIterator mi;
331		Molecule* mol;
332		Molecule::RigidBodyIterator rbIter;
#	Line 336 | Line 339 | namespace OpenMD {
339		mol = info_->nextMolecule(mi)) {
340		for (rb = mol->beginRigidBody(rbIter); rb != NULL;
341		rb = mol->nextRigidBody(rbIter)) {
342	<	if (needStress) {
343	<	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
341	<	tau += rbTau;
342	<	} else{
343	<	rb->calcForcesAndTorques();
344	<	}
342	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
343	>	tau += rbTau;
344		}
345		}
346	<
348	<	if (needStress) {
346	>
347		#ifdef IS_MPI
348	<	Mat3x3d tmpTau(tau);
349	<	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
350	<	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
348	>	Mat3x3d tmpTau(tau);
349	>	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
350	>	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
351		#endif
352	<	curSnapshot->statData.setTau(tau);
355	<	}
352	>	curSnapshot->statData.setTau(tau);
353		}
354
355		} //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 1467 by gezelter, Sat Jul 17 15:33:03 2010 UTC

#	Line 0 | Line 1
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