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root/OpenMD/branches/development/src/brains/ForceManager.cpp

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trunk/src/brains/ForceManager.cpp (file contents), Revision 1126 by gezelter, Fri Apr 6 21:53:43 2007 UTC vs.
branches/development/src/brains/ForceManager.cpp (file contents), Revision 1571 by gezelter, Fri May 27 16:45:44 2011 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
35	+	*
36	+	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	+	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	+	* [4]  Vardeman & Gezelter, in progress (2009).
40		*/
41
42		/**
#	Line 49 | Line 49
49
50		#include "brains/ForceManager.hpp"
51		#include "primitives/Molecule.hpp"
52	<	#include "UseTheForce/doForces_interface.h"
53	<	#define __C
54	<	#include "UseTheForce/DarkSide/fInteractionMap.h"
52	>	#define __OPENMD_C
53		#include "utils/simError.h"
54	+	#include "primitives/Bond.hpp"
55		#include "primitives/Bend.hpp"
56	<	#include "primitives/Bend.hpp"
57	<	namespace oopse {
56	>	#include "primitives/Torsion.hpp"
57	>	#include "primitives/Inversion.hpp"
58	>	#include "nonbonded/NonBondedInteraction.hpp"
59	>	#include "parallel/ForceMatrixDecomposition.hpp"
60
61	<	void ForceManager::calcForces(bool needPotential, bool needStress) {
61	>	using namespace std;
62	>	namespace OpenMD {
63	>
64	>	ForceManager::ForceManager(SimInfo * info) : info_(info) {
65	>
66	>	fDecomp_ = new ForceMatrixDecomposition(info_);
67	>	}
68	>
69	>	void ForceManager::calcForces() {
70
71	<	if (!info_->isFortranInitialized()) {
71	>	if (!info_->isTopologyDone()) {
72		info_->update();
73	+	interactionMan_->setSimInfo(info_);
74	+	interactionMan_->initialize();
75	+	swfun_ = interactionMan_->getSwitchingFunction();
76	+	info_->prepareTopology();
77	+	fDecomp_->distributeInitialData();
78		}
79
80	<	preCalculation();
80	>	preCalculation();
81	>	shortRangeInteractions();
82	>	longRangeInteractions();
83	>	postCalculation();
84
68	–	calcShortRangeInteraction();
69	–
70	–	calcLongRangeInteraction(needPotential, needStress);
71	–
72	–	postCalculation(needStress);
73	–
85		}
86
87		void ForceManager::preCalculation() {
#	Line 80 | Line 91 | namespace oopse {
91		Atom* atom;
92		Molecule::RigidBodyIterator rbIter;
93		RigidBody* rb;
94	+	Molecule::CutoffGroupIterator ci;
95	+	CutoffGroup* cg;
96
97		// forces are zeroed here, before any are accumulated.
98	<	// NOTE: do not rezero the forces in Fortran.
86	<
98	>
99		for (mol = info_->beginMolecule(mi); mol != NULL;
100		mol = info_->nextMolecule(mi)) {
101		for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
102		atom->zeroForcesAndTorques();
103		}
104	<
104	>
105		//change the positions of atoms which belong to the rigidbodies
106		for (rb = mol->beginRigidBody(rbIter); rb != NULL;
107		rb = mol->nextRigidBody(rbIter)) {
108		rb->zeroForcesAndTorques();
109		}
110	+
111	+	if(info_->getNGlobalCutoffGroups() != info_->getNGlobalAtoms()){
112	+	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
113	+	cg = mol->nextCutoffGroup(ci)) {
114	+	//calculate the center of mass of cutoff group
115	+	cg->updateCOM();
116	+	}
117	+	}
118		}
119	<
119	>
120		// Zero out the stress tensor
121		tau *= 0.0;
122
123		}
124
125	<	void ForceManager::calcShortRangeInteraction() {
125	>	void ForceManager::shortRangeInteractions() {
126		Molecule* mol;
127		RigidBody* rb;
128		Bond* bond;
129		Bend* bend;
130		Torsion* torsion;
131	+	Inversion* inversion;
132		SimInfo::MoleculeIterator mi;
133		Molecule::RigidBodyIterator rbIter;
134		Molecule::BondIterator bondIter;;
135		Molecule::BendIterator  bendIter;
136		Molecule::TorsionIterator  torsionIter;
137	+	Molecule::InversionIterator  inversionIter;
138		RealType bondPotential = 0.0;
139		RealType bendPotential = 0.0;
140		RealType torsionPotential = 0.0;
141	+	RealType inversionPotential = 0.0;
142
143		//calculate short range interactions
144		for (mol = info_->beginMolecule(mi); mol != NULL;
#	Line 139 | Line 162 | namespace oopse {
162		RealType angle;
163		bend->calcForce(angle);
164		RealType currBendPot = bend->getPotential();
165	+
166		bendPotential += bend->getPotential();
167	<	std::map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
167	>	map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
168		if (i == bendDataSets.end()) {
169		BendDataSet dataSet;
170		dataSet.prev.angle = dataSet.curr.angle = angle;
171		dataSet.prev.potential = dataSet.curr.potential = currBendPot;
172		dataSet.deltaV = 0.0;
173	<	bendDataSets.insert(std::map<Bend*, BendDataSet>::value_type(bend, dataSet));
173	>	bendDataSets.insert(map<Bend*, BendDataSet>::value_type(bend, dataSet));
174		}else {
175		i->second.prev.angle = i->second.curr.angle;
176		i->second.prev.potential = i->second.curr.potential;
#	Line 163 | Line 187 | namespace oopse {
187		torsion->calcForce(angle);
188		RealType currTorsionPot = torsion->getPotential();
189		torsionPotential += torsion->getPotential();
190	<	std::map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
190	>	map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
191		if (i == torsionDataSets.end()) {
192		TorsionDataSet dataSet;
193		dataSet.prev.angle = dataSet.curr.angle = angle;
194		dataSet.prev.potential = dataSet.curr.potential = currTorsionPot;
195		dataSet.deltaV = 0.0;
196	<	torsionDataSets.insert(std::map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
196	>	torsionDataSets.insert(map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
197		}else {
198		i->second.prev.angle = i->second.curr.angle;
199		i->second.prev.potential = i->second.curr.potential;
#	Line 179 | Line 203 | namespace oopse {
203		i->second.prev.potential);
204		}
205		}
206	+
207	+	for (inversion = mol->beginInversion(inversionIter);
208	+	inversion != NULL;
209	+	inversion = mol->nextInversion(inversionIter)) {
210	+	RealType angle;
211	+	inversion->calcForce(angle);
212	+	RealType currInversionPot = inversion->getPotential();
213	+	inversionPotential += inversion->getPotential();
214	+	map<Inversion*, InversionDataSet>::iterator i = inversionDataSets.find(inversion);
215	+	if (i == inversionDataSets.end()) {
216	+	InversionDataSet dataSet;
217	+	dataSet.prev.angle = dataSet.curr.angle = angle;
218	+	dataSet.prev.potential = dataSet.curr.potential = currInversionPot;
219	+	dataSet.deltaV = 0.0;
220	+	inversionDataSets.insert(map<Inversion*, InversionDataSet>::value_type(inversion, dataSet));
221	+	}else {
222	+	i->second.prev.angle = i->second.curr.angle;
223	+	i->second.prev.potential = i->second.curr.potential;
224	+	i->second.curr.angle = angle;
225	+	i->second.curr.potential = currInversionPot;
226	+	i->second.deltaV =  fabs(i->second.curr.potential -
227	+	i->second.prev.potential);
228	+	}
229	+	}
230		}
231
232		RealType  shortRangePotential = bondPotential + bendPotential +
233	<	torsionPotential;
233	>	torsionPotential +  inversionPotential;
234		Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
235		curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential;
236		curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential;
237		curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential;
238		curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential;
239	<
239	>	curSnapshot->statData[Stats::INVERSION_POTENTIAL] = inversionPotential;
240		}
241
242	<	void ForceManager::calcLongRangeInteraction(bool needPotential,
195	<	bool needStress) {
196	<	Snapshot* curSnapshot;
197	<	DataStorage* config;
198	<	RealType* frc;
199	<	RealType* pos;
200	<	RealType* trq;
201	<	RealType* A;
202	<	RealType* electroFrame;
203	<	RealType* rc;
204	<
205	<	//get current snapshot from SimInfo
206	<	curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
207	<
208	<	//get array pointers
209	<	config = &(curSnapshot->atomData);
210	<	frc = config->getArrayPointer(DataStorage::dslForce);
211	<	pos = config->getArrayPointer(DataStorage::dslPosition);
212	<	trq = config->getArrayPointer(DataStorage::dslTorque);
213	<	A   = config->getArrayPointer(DataStorage::dslAmat);
214	<	electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
242	>	void ForceManager::longRangeInteractions() {
243
244	<	//calculate the center of mass of cutoff group
245	<	SimInfo::MoleculeIterator mi;
246	<	Molecule* mol;
247	<	Molecule::CutoffGroupIterator ci;
248	<	CutoffGroup* cg;
249	<	Vector3d com;
250	<	std::vector<Vector3d> rcGroup;
251	<
252	<	if(info_->getNCutoffGroups() > 0){
253	<
254	<	for (mol = info_->beginMolecule(mi); mol != NULL;
255	<	mol = info_->nextMolecule(mi)) {
256	<	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
257	<	cg = mol->nextCutoffGroup(ci)) {
230	<	cg->getCOM(com);
231	<	rcGroup.push_back(com);
232	<	}
233	<	}// end for (mol)
234	<
235	<	rc = rcGroup[0].getArrayPointer();
244	>	// some of this initial stuff will go away:
245	>	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
246	>	DataStorage* config = &(curSnapshot->atomData);
247	>	DataStorage* cgConfig = &(curSnapshot->cgData);
248	>	RealType* frc = config->getArrayPointer(DataStorage::dslForce);
249	>	RealType* pos = config->getArrayPointer(DataStorage::dslPosition);
250	>	RealType* trq = config->getArrayPointer(DataStorage::dslTorque);
251	>	RealType* A = config->getArrayPointer(DataStorage::dslAmat);
252	>	RealType* electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
253	>	RealType* particlePot = config->getArrayPointer(DataStorage::dslParticlePot);
254	>	RealType* rc;
255	>
256	>	if(info_->getNGlobalCutoffGroups() != info_->getNGlobalAtoms()){
257	>	rc = cgConfig->getArrayPointer(DataStorage::dslPosition);
258		} else {
259		// center of mass of the group is the same as position of the atom
260		// if cutoff group does not exist
#	Line 240 | Line 262 | namespace oopse {
262		}
263
264		//initialize data before passing to fortran
265	<	RealType longRangePotential[LR_POT_TYPES];
265	>	RealType longRangePotential[N_INTERACTION_FAMILIES];
266		RealType lrPot = 0.0;
245	–	Vector3d totalDipole;
246	–	short int passedCalcPot = needPotential;
247	–	short int passedCalcStress = needStress;
267		int isError = 0;
268
269	<	for (int i=0; i<LR_POT_TYPES;i++){
269	>	// dangerous to iterate over enums, but we'll live on the edge:
270	>	for (int i = NO_FAMILY; i != N_INTERACTION_FAMILIES; ++i){
271		longRangePotential[i]=0.0; //Initialize array
272		}
253	–
254	–	doForceLoop( pos,
255	–	rc,
256	–	A,
257	–	electroFrame,
258	–	frc,
259	–	trq,
260	–	tau.getArrayPointer(),
261	–	longRangePotential,
262	–	&passedCalcPot,
263	–	&passedCalcStress,
264	–	&isError );
273
274	<	if( isError ){
275	<	sprintf( painCave.errMsg,
276	<	"Error returned from the fortran force calculation.\n" );
277	<	painCave.isFatal = 1;
278	<	simError();
274	>	// new stuff starts here:
275	>
276	>	fDecomp_->distributeData();
277	>
278	>	int cg1, cg2, atom1, atom2;
279	>	Vector3d d_grp, dag;
280	>	RealType rgrpsq, rgrp;
281	>	RealType vij;
282	>	Vector3d fij, fg;
283	>	pair<int, int> gtypes;
284	>	RealType rCutSq;
285	>	bool in_switching_region;
286	>	RealType sw, dswdr, swderiv;
287	>	vector<int> atomListColumn, atomListRow, atomListLocal;
288	>	InteractionData idat;
289	>	SelfData sdat;
290	>	RealType mf;
291	>
292	>	int loopStart, loopEnd;
293	>
294	>	loopEnd = PAIR_LOOP;
295	>	if (info_->requiresPrepair() ) {
296	>	loopStart = PREPAIR_LOOP;
297	>	} else {
298	>	loopStart = PAIR_LOOP;
299		}
300	<	for (int i=0; i<LR_POT_TYPES;i++){
301	<	lrPot += longRangePotential[i]; //Quick hack
300	>
301	>	for (int iLoop = loopStart; iLoop < loopEnd; iLoop++) {
302	>
303	>	if (iLoop == loopStart) {
304	>	bool update_nlist = fDecomp_->checkNeighborList();
305	>	if (update_nlist)
306	>	neighborList = fDecomp_->buildNeighborList();
307	>	}
308	>
309	>	for (vector<pair<int, int> >::iterator it = neighborList.begin();
310	>	it != neighborList.end(); ++it) {
311	>
312	>	cg1 = (*it).first;
313	>	cg2 = (*it).second;
314	>
315	>	gtypes = fDecomp_->getGroupTypes(cg1, cg2);
316	>	d_grp  = fDecomp_->getIntergroupVector(cg1, cg2);
317	>	curSnapshot->wrapVector(d_grp);
318	>	rgrpsq = d_grp.lengthSquare();
319	>	rCutSq = groupCutoffMap[gtypes].first;
320	>
321	>	if (rgrpsq < rCutSq) {
322	>	*(idat.rcut) = groupCutoffMap[gtypes].second;
323	>	if (iLoop == PAIR_LOOP) {
324	>	vij *= 0.0;
325	>	fij = V3Zero;
326	>	}
327	>
328	>	in_switching_region = swfun_->getSwitch(rgrpsq, *(idat.sw), dswdr,
329	>	rgrp);
330	>	atomListRow = fDecomp_->getAtomsInGroupRow(cg1);
331	>	atomListColumn = fDecomp_->getAtomsInGroupColumn(cg2);
332	>
333	>	for (vector<int>::iterator ia = atomListRow.begin();
334	>	ia != atomListRow.end(); ++ia) {
335	>	atom1 = (*ia);
336	>
337	>	for (vector<int>::iterator jb = atomListColumn.begin();
338	>	jb != atomListColumn.end(); ++jb) {
339	>	atom2 = (*jb);
340	>
341	>	if (!fDecomp_->skipAtomPair(atom1, atom2)) {
342	>
343	>	idat = fDecomp_->fillInteractionData(atom1, atom2);
344	>
345	>	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
346	>	*(idat.d) = d_grp;
347	>	*(idat.r2) = rgrpsq;
348	>	} else {
349	>	*(idat.d) = fDecomp_->getInteratomicVector(atom1, atom2);
350	>	curSnapshot->wrapVector( *(idat.d) );
351	>	*(idat.r2) = idat.d->lengthSquare();
352	>	}
353	>
354	>	*(idat.rij) = sqrt( *(idat.r2) );
355	>
356	>	if (iLoop == PREPAIR_LOOP) {
357	>	interactionMan_->doPrePair(idat);
358	>	} else {
359	>	interactionMan_->doPair(idat);
360	>	vij += *(idat.vpair);
361	>	fij += *(idat.f1);
362	>	tau -= outProduct( *(idat.d), *(idat.f1));
363	>	}
364	>	}
365	>	}
366	>	}
367	>
368	>	if (iLoop == PAIR_LOOP) {
369	>	if (in_switching_region) {
370	>	swderiv = vij * dswdr / rgrp;
371	>	fg = swderiv * d_grp;
372	>
373	>	fij += fg;
374	>
375	>	if (atomListRow.size() == 1 && atomListColumn.size() == 1) {
376	>	tau -= outProduct( *(idat.d), fg);
377	>	}
378	>
379	>	for (vector<int>::iterator ia = atomListRow.begin();
380	>	ia != atomListRow.end(); ++ia) {
381	>	atom1 = (*ia);
382	>	mf = fDecomp_->getMassFactorRow(atom1);
383	>	// fg is the force on atom ia due to cutoff group's
384	>	// presence in switching region
385	>	fg = swderiv * d_grp * mf;
386	>	fDecomp_->addForceToAtomRow(atom1, fg);
387	>
388	>	if (atomListRow.size() > 1) {
389	>	if (info_->usesAtomicVirial()) {
390	>	// find the distance between the atom
391	>	// and the center of the cutoff group:
392	>	dag = fDecomp_->getAtomToGroupVectorRow(atom1, cg1);
393	>	tau -= outProduct(dag, fg);
394	>	}
395	>	}
396	>	}
397	>	for (vector<int>::iterator jb = atomListColumn.begin();
398	>	jb != atomListColumn.end(); ++jb) {
399	>	atom2 = (*jb);
400	>	mf = fDecomp_->getMassFactorColumn(atom2);
401	>	// fg is the force on atom jb due to cutoff group's
402	>	// presence in switching region
403	>	fg = -swderiv * d_grp * mf;
404	>	fDecomp_->addForceToAtomColumn(atom2, fg);
405	>
406	>	if (atomListColumn.size() > 1) {
407	>	if (info_->usesAtomicVirial()) {
408	>	// find the distance between the atom
409	>	// and the center of the cutoff group:
410	>	dag = fDecomp_->getAtomToGroupVectorColumn(atom2, cg2);
411	>	tau -= outProduct(dag, fg);
412	>	}
413	>	}
414	>	}
415	>	}
416	>	//if (!SIM_uses_AtomicVirial) {
417	>	//  tau -= outProduct(d_grp, fij);
418	>	//}
419	>	}
420	>	}
421	>	}
422	>
423	>	if (iLoop == PREPAIR_LOOP) {
424	>	if (info_->requiresPrepair()) {
425	>	fDecomp_->collectIntermediateData();
426	>
427	>	for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
428	>	sdat = fDecomp_->fillSelfData(atom1);
429	>	interactionMan_->doPreForce(sdat);
430	>	}
431	>
432	>	fDecomp_->distributeIntermediateData();
433	>	}
434	>	}
435	>
436		}
437
438	<	// grab the simulation box dipole moment if specified
439	<	if (info_->getCalcBoxDipole()){
440	<	getAccumulatedBoxDipole(totalDipole.getArrayPointer());
438	>	fDecomp_->collectData();
439	>
440	>	if ( info_->requiresSkipCorrection() ) {
441
442	<	curSnapshot->statData[Stats::BOX_DIPOLE_X] = totalDipole(0);
443	<	curSnapshot->statData[Stats::BOX_DIPOLE_Y] = totalDipole(1);
444	<	curSnapshot->statData[Stats::BOX_DIPOLE_Z] = totalDipole(2);
442	>	for (int atom1 = 0; atom1 < fDecomp_->getNAtomsInRow(); atom1++) {
443	>
444	>	vector<int> skipList = fDecomp_->getSkipsForRowAtom( atom1 );
445	>
446	>	for (vector<int>::iterator jb = skipList.begin();
447	>	jb != skipList.end(); ++jb) {
448	>
449	>	atom2 = (*jb);
450	>	idat = fDecomp_->fillSkipData(atom1, atom2);
451	>	interactionMan_->doSkipCorrection(idat);
452	>
453	>	}
454	>	}
455		}
456
457	+	if (info_->requiresSelfCorrection()) {
458	+
459	+	for (int atom1 = 0; atom1 < info_->getNAtoms(); atom1++) {
460	+	sdat = fDecomp_->fillSelfData(atom1);
461	+	interactionMan_->doSelfCorrection(sdat);
462	+	}
463	+
464	+	}
465	+
466	+	// dangerous to iterate over enums, but we'll live on the edge:
467	+	for (int i = NO_FAMILY; i != N_INTERACTION_FAMILIES; ++i){
468	+	lrPot += longRangePotential[i]; //Quick hack
469	+	}
470	+
471		//store the tau and long range potential
472		curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
473	<	curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT];
474	<	curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT];
473	>	curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VANDERWAALS_FAMILY];
474	>	curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_FAMILY];
475		}
476
477
478	<	void ForceManager::postCalculation(bool needStress) {
478	>	void ForceManager::postCalculation() {
479		SimInfo::MoleculeIterator mi;
480		Molecule* mol;
481		Molecule::RigidBodyIterator rbIter;
#	Line 302 | Line 488 | namespace oopse {
488		mol = info_->nextMolecule(mi)) {
489		for (rb = mol->beginRigidBody(rbIter); rb != NULL;
490		rb = mol->nextRigidBody(rbIter)) {
491	<	if (needStress) {
492	<	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
307	<	tau += rbTau;
308	<	} else{
309	<	rb->calcForcesAndTorques();
310	<	}
491	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
492	>	tau += rbTau;
493		}
494		}
495	<
314	<	if (needStress) {
495	>
496		#ifdef IS_MPI
497	<	Mat3x3d tmpTau(tau);
498	<	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
499	<	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
497	>	Mat3x3d tmpTau(tau);
498	>	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
499	>	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
500		#endif
501	<	curSnapshot->statData.setTau(tau);
321	<	}
501	>	curSnapshot->statData.setTau(tau);
502		}
503
504	<	} //end namespace oopse
504	>	} //end namespace OpenMD

Comparing:
trunk/src/brains/ForceManager.cpp (property svn:keywords), Revision 1126 by gezelter, Fri Apr 6 21:53:43 2007 UTC vs.
branches/development/src/brains/ForceManager.cpp (property svn:keywords), Revision 1571 by gezelter, Fri May 27 16:45:44 2011 UTC

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