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root/OpenMD/trunk/src/restraints/RestraintForceManager.cpp

Comparing trunk/src/restraints/RestraintForceManager.cpp (file contents):
Revision 1398 by gezelter, Tue Dec 8 22:17:02 2009 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

#	Line 89 | Line 89 | namespace OpenMD {
89		int nRestraintStamps = simParam->getNRestraintStamps();
90		std::vector<RestraintStamp*> stamp = simParam->getRestraintStamps();
91
92	+	std::vector<int> stuntDoubleIndex;
93	+
94		for (int i = 0; i < nRestraintStamps; i++){
95
96		std::string myType = toUpperCopy(stamp[i]->getType());
#	Line 134 | Line 136 | namespace OpenMD {
136
137		int myrank = MPI::COMM_WORLD.Get_rank();
138		if (info_->getMolToProc(molIndex) == myrank) {
139	+
140		// If we were supposed to have it but got a null, then freak out.
141		#endif
142
#	Line 155 | Line 158 | namespace OpenMD {
158		// molecule
159		int myrank = MPI::COMM_WORLD.Get_rank();
160		if (info_->getMolToProc(molIndex) == myrank) {
161	+
162		#endif
163
164		MolecularRestraint* rest = new MolecularRestraint();
#	Line 230 | Line 234 | namespace OpenMD {
234
235		for (sd = seleMan.beginSelected(selei); sd != NULL;
236		sd = seleMan.nextSelected(selei)) {
237	<
237	>	stuntDoubleIndex.push_back(sd->getGlobalIntegrableObjectIndex());
238	>
239		ObjectRestraint* rest = new ObjectRestraint();
240
241		if (stamp[i]->haveDisplacementSpringConstant()) {
#	Line 270 | Line 275 | namespace OpenMD {
275		// are times when it won't use restraints at all, so only open the
276		// restraint file if we are actually using restraints:
277
278	<	if (simParam->getUseRestraints()) {
278	>	if (simParam->getUseRestraints()) {
279		std::string refFile = simParam->getRestraint_file();
280	<	RestReader* rr = new RestReader(info, refFile);
276	<
280	>	RestReader* rr = new RestReader(info, refFile, stuntDoubleIndex);
281		rr->readReferenceStructure();
282		}
283
284		restOutput_ = getPrefix(info_->getFinalConfigFileName()) + ".rest";
285		restOut = new RestWriter(info_, restOutput_.c_str(), restraints_);
282	–
286		if(!restOut){
287		sprintf(painCave.errMsg, "Restraint error: Failed to create RestWriter\n");
288		painCave.isFatal = 1;
#	Line 384 | Line 387 | namespace OpenMD {
387		std::vector<Vector3d> forces;
388
389		for(sd = (*rm)->beginIntegrableObject(ioi); sd != NULL;
390	<	sd = (*rm)->nextIntegrableObject(ioi)) {
390	>	sd = (*rm)->nextIntegrableObject(ioi)) {
391		struc.push_back(sd->getPos());
392		}
393

Comparing trunk/src/restraints/RestraintForceManager.cpp (property svn:keywords):
Revision 1398 by gezelter, Tue Dec 8 22:17:02 2009 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

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

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