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

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trunk/src/brains/ForceManager.cpp (file contents), Revision 688 by tim, Wed Oct 19 16:49:59 2005 UTC vs.
branches/development/src/brains/ForceManager.cpp (file contents), Revision 1545 by gezelter, Fri Apr 8 21:25:19 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 50 | Line 50
50		#include "brains/ForceManager.hpp"
51		#include "primitives/Molecule.hpp"
52		#include "UseTheForce/doForces_interface.h"
53	<	#define __C
53	>	#define __OPENMD_C
54		#include "UseTheForce/DarkSide/fInteractionMap.h"
55		#include "utils/simError.h"
56	<	namespace oopse {
56	>	#include "primitives/Bond.hpp"
57	>	#include "primitives/Bend.hpp"
58	>	#include "primitives/Torsion.hpp"
59	>	#include "primitives/Inversion.hpp"
60	>	#include "parallel/ForceDecomposition.hpp"
61	>	//#include "parallel/SerialDecomposition.hpp"
62
63	<	void ForceManager::calcForces(bool needPotential, bool needStress) {
63	>	using namespace std;
64	>	namespace OpenMD {
65	>
66	>	ForceManager::ForceManager(SimInfo * info) : info_(info) {
67
68	+	#ifdef IS_MPI
69	+	decomp_ = new ForceDecomposition(info_);
70	+	#else
71	+	// decomp_ = new SerialDecomposition(info);
72	+	#endif
73	+	}
74	+
75	+	void ForceManager::calcForces() {
76	+
77		if (!info_->isFortranInitialized()) {
78		info_->update();
79	+	nbiMan_->setSimInfo(info_);
80	+	nbiMan_->initialize();
81	+	swfun_ = nbiMan_->getSwitchingFunction();
82	+	decomp_->distributeInitialData();
83	+	info_->setupFortran();
84		}
63	–
64	–	preCalculation();
85
86	+	preCalculation();
87		calcShortRangeInteraction();
88	<
68	<	calcLongRangeInteraction(needPotential, needStress);
69	<
88	>	calcLongRangeInteraction();
89		postCalculation();
90	<
90	>
91		}
92	<
92	>
93		void ForceManager::preCalculation() {
94		SimInfo::MoleculeIterator mi;
95		Molecule* mol;
#	Line 78 | Line 97 | namespace oopse {
97		Atom* atom;
98		Molecule::RigidBodyIterator rbIter;
99		RigidBody* rb;
100	+	Molecule::CutoffGroupIterator ci;
101	+	CutoffGroup* cg;
102
103		// forces are zeroed here, before any are accumulated.
104	<	// NOTE: do not rezero the forces in Fortran.
105	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
104	>
105	>	for (mol = info_->beginMolecule(mi); mol != NULL;
106	>	mol = info_->nextMolecule(mi)) {
107		for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
108		atom->zeroForcesAndTorques();
109		}
110	<
110	>
111		//change the positions of atoms which belong to the rigidbodies
112	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
112	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
113	>	rb = mol->nextRigidBody(rbIter)) {
114		rb->zeroForcesAndTorques();
115		}
116	+
117	+	if(info_->getNGlobalCutoffGroups() != info_->getNGlobalAtoms()){
118	+	for(cg = mol->beginCutoffGroup(ci); cg != NULL;
119	+	cg = mol->nextCutoffGroup(ci)) {
120	+	//calculate the center of mass of cutoff group
121	+	cg->updateCOM();
122	+	}
123	+	}
124		}
125	+
126	+	// Zero out the stress tensor
127	+	tau *= 0.0;
128
129		}
130	<
130	>
131		void ForceManager::calcShortRangeInteraction() {
132		Molecule* mol;
133		RigidBody* rb;
134		Bond* bond;
135		Bend* bend;
136		Torsion* torsion;
137	+	Inversion* inversion;
138		SimInfo::MoleculeIterator mi;
139		Molecule::RigidBodyIterator rbIter;
140		Molecule::BondIterator bondIter;;
141		Molecule::BendIterator  bendIter;
142		Molecule::TorsionIterator  torsionIter;
143	+	Molecule::InversionIterator  inversionIter;
144	+	RealType bondPotential = 0.0;
145	+	RealType bendPotential = 0.0;
146	+	RealType torsionPotential = 0.0;
147	+	RealType inversionPotential = 0.0;
148
149		//calculate short range interactions
150	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
150	>	for (mol = info_->beginMolecule(mi); mol != NULL;
151	>	mol = info_->nextMolecule(mi)) {
152
153		//change the positions of atoms which belong to the rigidbodies
154	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
155	<	rb->updateAtoms();
154	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
155	>	rb = mol->nextRigidBody(rbIter)) {
156	>	rb->updateAtoms();
157		}
158
159	<	for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
160	<	bond->calcForce();
159	>	for (bond = mol->beginBond(bondIter); bond != NULL;
160	>	bond = mol->nextBond(bondIter)) {
161	>	bond->calcForce();
162	>	bondPotential += bond->getPotential();
163		}
164
165	<	for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
166	<	bend->calcForce();
165	>	for (bend = mol->beginBend(bendIter); bend != NULL;
166	>	bend = mol->nextBend(bendIter)) {
167	>
168	>	RealType angle;
169	>	bend->calcForce(angle);
170	>	RealType currBendPot = bend->getPotential();
171	>
172	>	bendPotential += bend->getPotential();
173	>	map<Bend*, BendDataSet>::iterator i = bendDataSets.find(bend);
174	>	if (i == bendDataSets.end()) {
175	>	BendDataSet dataSet;
176	>	dataSet.prev.angle = dataSet.curr.angle = angle;
177	>	dataSet.prev.potential = dataSet.curr.potential = currBendPot;
178	>	dataSet.deltaV = 0.0;
179	>	bendDataSets.insert(map<Bend*, BendDataSet>::value_type(bend, dataSet));
180	>	}else {
181	>	i->second.prev.angle = i->second.curr.angle;
182	>	i->second.prev.potential = i->second.curr.potential;
183	>	i->second.curr.angle = angle;
184	>	i->second.curr.potential = currBendPot;
185	>	i->second.deltaV =  fabs(i->second.curr.potential -
186	>	i->second.prev.potential);
187	>	}
188		}
189	<
190	<	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
191	<	torsion->calcForce();
192	<	}
193	<
189	>
190	>	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL;
191	>	torsion = mol->nextTorsion(torsionIter)) {
192	>	RealType angle;
193	>	torsion->calcForce(angle);
194	>	RealType currTorsionPot = torsion->getPotential();
195	>	torsionPotential += torsion->getPotential();
196	>	map<Torsion*, TorsionDataSet>::iterator i = torsionDataSets.find(torsion);
197	>	if (i == torsionDataSets.end()) {
198	>	TorsionDataSet dataSet;
199	>	dataSet.prev.angle = dataSet.curr.angle = angle;
200	>	dataSet.prev.potential = dataSet.curr.potential = currTorsionPot;
201	>	dataSet.deltaV = 0.0;
202	>	torsionDataSets.insert(map<Torsion*, TorsionDataSet>::value_type(torsion, dataSet));
203	>	}else {
204	>	i->second.prev.angle = i->second.curr.angle;
205	>	i->second.prev.potential = i->second.curr.potential;
206	>	i->second.curr.angle = angle;
207	>	i->second.curr.potential = currTorsionPot;
208	>	i->second.deltaV =  fabs(i->second.curr.potential -
209	>	i->second.prev.potential);
210	>	}
211	>	}
212	>
213	>	for (inversion = mol->beginInversion(inversionIter);
214	>	inversion != NULL;
215	>	inversion = mol->nextInversion(inversionIter)) {
216	>	RealType angle;
217	>	inversion->calcForce(angle);
218	>	RealType currInversionPot = inversion->getPotential();
219	>	inversionPotential += inversion->getPotential();
220	>	map<Inversion*, InversionDataSet>::iterator i = inversionDataSets.find(inversion);
221	>	if (i == inversionDataSets.end()) {
222	>	InversionDataSet dataSet;
223	>	dataSet.prev.angle = dataSet.curr.angle = angle;
224	>	dataSet.prev.potential = dataSet.curr.potential = currInversionPot;
225	>	dataSet.deltaV = 0.0;
226	>	inversionDataSets.insert(map<Inversion*, InversionDataSet>::value_type(inversion, dataSet));
227	>	}else {
228	>	i->second.prev.angle = i->second.curr.angle;
229	>	i->second.prev.potential = i->second.curr.potential;
230	>	i->second.curr.angle = angle;
231	>	i->second.curr.potential = currInversionPot;
232	>	i->second.deltaV =  fabs(i->second.curr.potential -
233	>	i->second.prev.potential);
234	>	}
235	>	}
236		}
237
238	<
239	<	double bondPotential = 0.0;
133	<	double bendPotential = 0.0;
134	<	double torsionPotential = 0.0;
135	<
136	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
137	<
138	<	for (bond = mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
139	<	bondPotential += bond->getPotential();
140	<	}
141	<
142	<	for (bend = mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
143	<	bendPotential += bend->getPotential();
144	<	}
145	<
146	<	for (torsion = mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
147	<	torsionPotential += torsion->getPotential();
148	<	}
149	<
150	<	}
151	<
152	<	double  shortRangePotential = bondPotential + bendPotential + torsionPotential;
238	>	RealType  shortRangePotential = bondPotential + bendPotential +
239	>	torsionPotential +  inversionPotential;
240		Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
241		curSnapshot->statData[Stats::SHORT_RANGE_POTENTIAL] = shortRangePotential;
242		curSnapshot->statData[Stats::BOND_POTENTIAL] = bondPotential;
243		curSnapshot->statData[Stats::BEND_POTENTIAL] = bendPotential;
244		curSnapshot->statData[Stats::DIHEDRAL_POTENTIAL] = torsionPotential;
245	<
245	>	curSnapshot->statData[Stats::INVERSION_POTENTIAL] = inversionPotential;
246		}
247	+
248	+	void ForceManager::calcLongRangeInteraction() {
249
250	<	void ForceManager::calcLongRangeInteraction(bool needPotential, bool needStress) {
251	<	Snapshot* curSnapshot;
252	<	DataStorage* config;
253	<	double* frc;
254	<	double* pos;
255	<	double* trq;
256	<	double* A;
257	<	double* electroFrame;
258	<	double* rc;
259	<
260	<	//get current snapshot from SimInfo
261	<	curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
262	<
263	<	//get array pointers
175	<	config = &(curSnapshot->atomData);
176	<	frc = config->getArrayPointer(DataStorage::dslForce);
177	<	pos = config->getArrayPointer(DataStorage::dslPosition);
178	<	trq = config->getArrayPointer(DataStorage::dslTorque);
179	<	A   = config->getArrayPointer(DataStorage::dslAmat);
180	<	electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
181	<
182	<	//calculate the center of mass of cutoff group
183	<	SimInfo::MoleculeIterator mi;
184	<	Molecule* mol;
185	<	Molecule::CutoffGroupIterator ci;
186	<	CutoffGroup* cg;
187	<	Vector3d com;
188	<	std::vector<Vector3d> rcGroup;
189	<
190	<	if(info_->getNCutoffGroups() > 0){
191	<
192	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
193	<	for(cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
194	<	cg->getCOM(com);
195	<	rcGroup.push_back(com);
196	<	}
197	<	}// end for (mol)
198	<
199	<	rc = rcGroup[0].getArrayPointer();
250	>	// some of this initial stuff will go away:
251	>	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
252	>	DataStorage* config = &(curSnapshot->atomData);
253	>	DataStorage* cgConfig = &(curSnapshot->cgData);
254	>	RealType* frc = config->getArrayPointer(DataStorage::dslForce);
255	>	RealType* pos = config->getArrayPointer(DataStorage::dslPosition);
256	>	RealType* trq = config->getArrayPointer(DataStorage::dslTorque);
257	>	RealType* A = config->getArrayPointer(DataStorage::dslAmat);
258	>	RealType* electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame);
259	>	RealType* particlePot = config->getArrayPointer(DataStorage::dslParticlePot);
260	>	RealType* rc;
261	>
262	>	if(info_->getNGlobalCutoffGroups() != info_->getNGlobalAtoms()){
263	>	rc = cgConfig->getArrayPointer(DataStorage::dslPosition);
264		} else {
265	<	// center of mass of the group is the same as position of the atom  if cutoff group does not exist
265	>	// center of mass of the group is the same as position of the atom
266	>	// if cutoff group does not exist
267		rc = pos;
268		}
204	–
205	–	//initialize data before passing to fortran
206	–	double longRangePotential[LR_POT_TYPES];
207	–	double lrPot = 0.0;
269
270	<	Mat3x3d tau;
271	<	short int passedCalcPot = needPotential;
272	<	short int passedCalcStress = needStress;
270	>	//initialize data before passing to fortran
271	>	RealType longRangePotential[LR_POT_TYPES];
272	>	RealType lrPot = 0.0;
273		int isError = 0;
274
275		for (int i=0; i<LR_POT_TYPES;i++){
276		longRangePotential[i]=0.0; //Initialize array
277		}
278
279	+	// new stuff starts here:
280
281	+	decomp_->distributeData();
282	+
283	+	int cg1, cg2;
284	+	Vector3d d_grp;
285	+	RealType rgrpsq, rgrp;
286	+	RealType vij;
287	+	Vector3d fij, fg;
288	+	pair<int, int> gtypes;
289	+	RealType rCutSq;
290	+	bool in_switching_region;
291	+	RealType sw, dswdr, swderiv;
292	+	vector<int> atomListI;
293	+	vector<int> atomListJ;
294	+	InteractionData idat;
295
296	<	doForceLoop( pos,
221	<	rc,
222	<	A,
223	<	electroFrame,
224	<	frc,
225	<	trq,
226	<	tau.getArrayPointer(),
227	<	longRangePotential,
228	<	&passedCalcPot,
229	<	&passedCalcStress,
230	<	&isError );
296	>	int loopStart, loopEnd;
297
298	<	if( isError ){
299	<	sprintf( painCave.errMsg,
300	<	"Error returned from the fortran force calculation.\n" );
301	<	painCave.isFatal = 1;
302	<	simError();
298	>	loopEnd = PAIR_LOOP;
299	>	if (info_->requiresPrepair_) {
300	>	loopStart = PREPAIR_LOOP;
301	>	} else {
302	>	loopStart = PAIR_LOOP;
303		}
304	+
305	+	for (int iLoop = loopStart; iLoop < loopEnd; iLoop++) {
306	+
307	+	if (iLoop == loopStart) {
308	+	bool update_nlist = decomp_->checkNeighborList();
309	+	if (update_nlist)
310	+	neighborList = decomp_->buildNeighborList();
311	+	}
312	+
313	+	for (vector<pair<int, int> >::iterator it = neighborList.begin();
314	+	it != neighborList.end(); ++it) {
315	+
316	+	cg1 = (*it).first;
317	+	cg2 = (*it).second;
318	+
319	+	gtypes = decomp_->getGroupTypes(cg1, cg2);
320	+	d_grp  = decomp_->getIntergroupVector(cg1, cg2);
321	+	curSnapshot->wrapVector(d_grp);
322	+	rgrpsq = d_grp.lengthSquare();
323	+	rCutSq = groupCutoffMap(gtypes).first;
324	+
325	+	if (rgrpsq < rCutSq) {
326	+	idat.rcut = groupCutoffMap(gtypes).second;
327	+	if (iLoop == PAIR_LOOP) {
328	+	vij = 0.0;
329	+	fij = V3Zero;
330	+	}
331	+
332	+	in_switching_region = swfun_->getSwitch(rgrpsq, idat.sw, idat.dswdr, rgrp);
333	+
334	+	atomListI = decomp_->getAtomsInGroupI(cg1);
335	+	atomListJ = decomp_->getAtomsInGroupJ(cg2);
336	+
337	+	for (vector<int>::iterator ia = atomListI.begin();
338	+	ia != atomListI.end(); ++ia) {
339	+	atom1 = (*ia);
340	+
341	+	for (vector<int>::iterator jb = atomListJ.begin();
342	+	jb != atomListJ.end(); ++jb) {
343	+	atom2 = (*jb);
344	+
345	+	if (!decomp_->skipAtomPair(atom1, atom2)) {
346	+
347	+	if (atomListI.size() == 1 && atomListJ.size() == 1) {
348	+	idat.d = d_grp;
349	+	idat.r2 = rgrpsq;
350	+	} else {
351	+	idat.d = decomp_->getInteratomicVector(atom1, atom2);
352	+	curSnapshot->wrapVector(idat.d);
353	+	idat.r2 = idat.d.lengthSquare();
354	+	}
355	+
356	+	idat.r = sqrt(idat.r2);
357	+	decomp_->fillInteractionData(atom1, atom2, idat);
358	+
359	+	if (iLoop == PREPAIR_LOOP) {
360	+	interactionMan_->doPrePair(idat);
361	+	} else {
362	+	interactionMan_->doPair(idat);
363	+	vij += idat.vpair;
364	+	fij += idat.f1;
365	+	tau -= outProduct(idat.d, idat.f);
366	+	}
367	+	}
368	+	}
369	+	}
370	+
371	+	if (iLoop == PAIR_LOOP) {
372	+	if (in_switching_region) {
373	+	swderiv = vij * dswdr / rgrp;
374	+	fg = swderiv * d_grp;
375	+
376	+	fij += fg;
377	+
378	+	if (atomListI.size() == 1 && atomListJ.size() == 1) {
379	+	tau -= outProduct(idat.d, fg);
380	+	}
381	+
382	+	for (vector<int>::iterator ia = atomListI.begin();
383	+	ia != atomListI.end(); ++ia) {
384	+	atom1 = (*ia);
385	+	mf = decomp_->getMfactI(atom1);
386	+	// fg is the force on atom ia due to cutoff group's
387	+	// presence in switching region
388	+	fg = swderiv * d_grp * mf;
389	+	decomp_->addForceToAtomI(atom1, fg);
390	+
391	+	if (atomListI.size() > 1) {
392	+	if (info_->usesAtomicVirial_) {
393	+	// find the distance between the atom
394	+	// and the center of the cutoff group:
395	+	dag = decomp_->getAtomToGroupVectorI(atom1, cg1);
396	+	tau -= outProduct(dag, fg);
397	+	}
398	+	}
399	+	}
400	+	for (vector<int>::iterator jb = atomListJ.begin();
401	+	jb != atomListJ.end(); ++jb) {
402	+	atom2 = (*jb);
403	+	mf = decomp_->getMfactJ(atom2);
404	+	// fg is the force on atom jb due to cutoff group's
405	+	// presence in switching region
406	+	fg = -swderiv * d_grp * mf;
407	+	decomp_->addForceToAtomJ(atom2, fg);
408	+
409	+	if (atomListJ.size() > 1) {
410	+	if (info_->usesAtomicVirial_) {
411	+	// find the distance between the atom
412	+	// and the center of the cutoff group:
413	+	dag = decomp_->getAtomToGroupVectorJ(atom2, cg2);
414	+	tau -= outProduct(dag, fg);
415	+	}
416	+	}
417	+	}
418	+	}
419	+	//if (!SIM_uses_AtomicVirial) {
420	+	//  tau -= outProduct(d_grp, fij);
421	+	//}
422	+	}
423	+	}
424	+	}
425	+
426	+	if (iLoop == PREPAIR_LOOP) {
427	+	if (info_->requiresPrepair_) {
428	+	decomp_->collectIntermediateData();
429	+	atomList = decomp_->getAtomList();
430	+	for (vector<int>::iterator ia = atomList.begin();
431	+	ia != atomList.end(); ++ia) {
432	+	atom1 = (*ia);
433	+	decomp_->populateSelfData(atom1, SelfData sdat);
434	+	interactionMan_->doPreForce(sdat);
435	+	}
436	+	decomp_->distributeIntermediateData();
437	+	}
438	+	}
439	+
440	+	}
441	+
442	+	decomp_->collectData();
443	+
444	+	if (info_->requiresSkipCorrection_ || info_->requiresSelfCorrection_) {
445	+	atomList = decomp_->getAtomList();
446	+	for (vector<int>::iterator ia = atomList.begin();
447	+	ia != atomList.end(); ++ia) {
448	+	atom1 = (*ia);
449	+
450	+	if (info_->requiresSkipCorrection_) {
451	+	vector<int> skipList = decomp_->getSkipsForAtom(atom1);
452	+	for (vector<int>::iterator jb = skipList.begin();
453	+	jb != skipList.end(); ++jb) {
454	+	atom2 = (*jb);
455	+	decomp_->populateSkipData(atom1, atom2, InteractionData idat);
456	+	interactionMan_->doSkipCorrection(idat);
457	+	}
458	+	}
459	+
460	+	if (info_->requiresSelfCorrection_) {
461	+	decomp_->populateSelfData(atom1, SelfData sdat);
462	+	interactionMan_->doSelfCorrection(sdat);
463	+	}
464	+
465	+
466	+	}
467	+
468		for (int i=0; i<LR_POT_TYPES;i++){
469		lrPot += longRangePotential[i]; //Quick hack
470		}
471	<
471	>
472		//store the tau and long range potential
473		curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot;
474	<	//  curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = longRangePotential;
245	<	curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT];
474	>	curSnapshot->statData[Stats::VANDERWAALS_POTENTIAL] = longRangePotential[VDW_POT];
475		curSnapshot->statData[Stats::ELECTROSTATIC_POTENTIAL] = longRangePotential[ELECTROSTATIC_POT];
247	–
248	–	curSnapshot->statData.setTau(tau);
476		}
477
478	<
478	>
479		void ForceManager::postCalculation() {
480		SimInfo::MoleculeIterator mi;
481		Molecule* mol;
482		Molecule::RigidBodyIterator rbIter;
483		RigidBody* rb;
484	+	Snapshot* curSnapshot = info_->getSnapshotManager()->getCurrentSnapshot();
485
486		// collect the atomic forces onto rigid bodies
487	<	for (mol = info_->beginMolecule(mi); mol != NULL; mol = info_->nextMolecule(mi)) {
488	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
489	<	rb->calcForcesAndTorques();
487	>
488	>	for (mol = info_->beginMolecule(mi); mol != NULL;
489	>	mol = info_->nextMolecule(mi)) {
490	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
491	>	rb = mol->nextRigidBody(rbIter)) {
492	>	Mat3x3d rbTau = rb->calcForcesAndTorquesAndVirial();
493	>	tau += rbTau;
494		}
495		}
496	<
496	>
497	>	#ifdef IS_MPI
498	>	Mat3x3d tmpTau(tau);
499	>	MPI_Allreduce(tmpTau.getArrayPointer(), tau.getArrayPointer(),
500	>	9, MPI_REALTYPE, MPI_SUM, MPI_COMM_WORLD);
501	>	#endif
502	>	curSnapshot->statData.setTau(tau);
503		}
504
505	<	} //end namespace oopse
505	>	} //end namespace OpenMD

Comparing:
trunk/src/brains/ForceManager.cpp (property svn:keywords), Revision 688 by tim, Wed Oct 19 16:49:59 2005 UTC vs.
branches/development/src/brains/ForceManager.cpp (property svn:keywords), Revision 1545 by gezelter, Fri Apr 8 21:25:19 2011 UTC

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