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

Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 413 by tim, Wed Mar 9 17:30:29 2005 UTC vs.
Revision 998 by chrisfen, Mon Jul 3 13:18:43 2006 UTC

#	Line 1 | Line 1
1	<	/*
1	>	/*
2		* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3		*
4		* The University of Notre Dame grants you ("Licensee") a
#	Line 48 | Line 48
48
49		#include <algorithm>
50		#include <set>
51	+	#include <map>
52
53		#include "brains/SimInfo.hpp"
54		#include "math/Vector3.hpp"
55		#include "primitives/Molecule.hpp"
56	+	#include "UseTheForce/fCutoffPolicy.h"
57	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
58	+	#include "UseTheForce/DarkSide/fElectrostaticScreeningMethod.h"
59	+	#include "UseTheForce/DarkSide/fSwitchingFunctionType.h"
60		#include "UseTheForce/doForces_interface.h"
61	<	#include "UseTheForce/notifyCutoffs_interface.h"
61	>	#include "UseTheForce/DarkSide/electrostatic_interface.h"
62	>	#include "UseTheForce/DarkSide/switcheroo_interface.h"
63		#include "utils/MemoryUtils.hpp"
64		#include "utils/simError.h"
65		#include "selection/SelectionManager.hpp"
66	+	#include "io/ForceFieldOptions.hpp"
67	+	#include "UseTheForce/ForceField.hpp"
68
69		#ifdef IS_MPI
70		#include "UseTheForce/mpiComponentPlan.h"
#	Line 64 | Line 72 | namespace oopse {
72		#endif
73
74		namespace oopse {
75	+	std::set<int> getRigidSet(int index, std::map<int, std::set<int> >& container) {
76	+	std::map<int, std::set<int> >::iterator i = container.find(index);
77	+	std::set<int> result;
78	+	if (i != container.end()) {
79	+	result = i->second;
80	+	}
81
82	<	SimInfo::SimInfo(std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs,
83	<	ForceField* ff, Globals* simParams) :
84	<	forceField_(ff), simParams_(simParams),
85	<	ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
86	<	nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
87	<	nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
88	<	nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nRigidBodies_(0),
89	<	nIntegrableObjects_(0),  nCutoffGroups_(0), nConstraints_(0),
90	<	sman_(NULL), fortranInitialized_(false) {
82	>	return result;
83	>	}
84	>
85	>	SimInfo::SimInfo(ForceField* ff, Globals* simParams) :
86	>	forceField_(ff), simParams_(simParams),
87	>	ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
88	>	nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
89	>	nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
90	>	nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nRigidBodies_(0),
91	>	nIntegrableObjects_(0),  nCutoffGroups_(0), nConstraints_(0),
92	>	sman_(NULL), fortranInitialized_(false), calcBoxDipole_(false) {
93
94	<
95	<	std::vector<std::pair<MoleculeStamp*, int> >::iterator i;
96	<	MoleculeStamp* molStamp;
97	<	int nMolWithSameStamp;
98	<	int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
99	<	int nGroups = 0;          //total cutoff groups defined in meta-data file
100	<	CutoffGroupStamp* cgStamp;
101	<	RigidBodyStamp* rbStamp;
102	<	int nRigidAtoms = 0;
103	<
104	<	for (i = molStampPairs.begin(); i !=molStampPairs.end(); ++i) {
105	<	molStamp = i->first;
90	<	nMolWithSameStamp = i->second;
94	>	MoleculeStamp* molStamp;
95	>	int nMolWithSameStamp;
96	>	int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
97	>	int nGroups = 0;      //total cutoff groups defined in meta-data file
98	>	CutoffGroupStamp* cgStamp;
99	>	RigidBodyStamp* rbStamp;
100	>	int nRigidAtoms = 0;
101	>	std::vector<Component*> components = simParams->getComponents();
102	>
103	>	for (std::vector<Component*>::iterator i = components.begin(); i !=components.end(); ++i) {
104	>	molStamp = (*i)->getMoleculeStamp();
105	>	nMolWithSameStamp = (*i)->getNMol();
106
107		addMoleculeStamp(molStamp, nMolWithSameStamp);
108
109		//calculate atoms in molecules
110		nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;
111
97	–
112		//calculate atoms in cutoff groups
113		int nAtomsInGroups = 0;
114		int nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
115
116		for (int j=0; j < nCutoffGroupsInStamp; j++) {
117	<	cgStamp = molStamp->getCutoffGroup(j);
118	<	nAtomsInGroups += cgStamp->getNMembers();
117	>	cgStamp = molStamp->getCutoffGroupStamp(j);
118	>	nAtomsInGroups += cgStamp->getNMembers();
119		}
120
121		nGroups += nCutoffGroupsInStamp * nMolWithSameStamp;
122	+
123		nCutoffAtoms += nAtomsInGroups * nMolWithSameStamp;
124
125		//calculate atoms in rigid bodies
#	Line 112 | Line 127 | SimInfo::SimInfo(std::vector<std::pair<MoleculeStamp*,
127		int nRigidBodiesInStamp = molStamp->getNRigidBodies();
128
129		for (int j=0; j < nRigidBodiesInStamp; j++) {
130	<	rbStamp = molStamp->getRigidBody(j);
131	<	nAtomsInRigidBodies += rbStamp->getNMembers();
130	>	rbStamp = molStamp->getRigidBodyStamp(j);
131	>	nAtomsInRigidBodies += rbStamp->getNMembers();
132		}
133
134		nGlobalRigidBodies_ += nRigidBodiesInStamp * nMolWithSameStamp;
135		nRigidAtoms += nAtomsInRigidBodies * nMolWithSameStamp;
136
137	<	}
137	>	}
138
139	<	//every free atom (atom does not belong to cutoff groups) is a cutoff group
140	<	//therefore the total number of cutoff groups in the system is equal to
141	<	//the total number of atoms minus number of atoms belong to cutoff group defined in meta-data
142	<	//file plus the number of cutoff groups defined in meta-data file
143	<	nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
139	>	//every free atom (atom does not belong to cutoff groups) is a cutoff
140	>	//group therefore the total number of cutoff groups in the system is
141	>	//equal to the total number of atoms minus number of atoms belong to
142	>	//cutoff group defined in meta-data file plus the number of cutoff
143	>	//groups defined in meta-data file
144	>	nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
145
146	<	//every free atom (atom does not belong to rigid bodies) is an integrable object
147	<	//therefore the total number of  integrable objects in the system is equal to
148	<	//the total number of atoms minus number of atoms belong to  rigid body defined in meta-data
149	<	//file plus the number of  rigid bodies defined in meta-data file
150	<	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms + nGlobalRigidBodies_;
146	>	//every free atom (atom does not belong to rigid bodies) is an
147	>	//integrable object therefore the total number of integrable objects
148	>	//in the system is equal to the total number of atoms minus number of
149	>	//atoms belong to rigid body defined in meta-data file plus the number
150	>	//of rigid bodies defined in meta-data file
151	>	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms
152	>	+ nGlobalRigidBodies_;
153	>
154	>	nGlobalMols_ = molStampIds_.size();
155
136	–	nGlobalMols_ = molStampIds_.size();
137	–
156		#ifdef IS_MPI
157	<	molToProcMap_.resize(nGlobalMols_);
157	>	molToProcMap_.resize(nGlobalMols_);
158		#endif
159
160	<	}
160	>	}
161
162	<	SimInfo::~SimInfo() {
162	>	SimInfo::~SimInfo() {
163		std::map<int, Molecule*>::iterator i;
164		for (i = molecules_.begin(); i != molecules_.end(); ++i) {
165	<	delete i->second;
165	>	delete i->second;
166		}
167		molecules_.clear();
168	<
151	<	MemoryUtils::deletePointers(moleculeStamps_);
152	<
168	>
169		delete sman_;
170		delete simParams_;
171		delete forceField_;
172	<	}
172	>	}
173
174	<	int SimInfo::getNGlobalConstraints() {
174	>	int SimInfo::getNGlobalConstraints() {
175		int nGlobalConstraints;
176		#ifdef IS_MPI
177		MPI_Allreduce(&nConstraints_, &nGlobalConstraints, 1, MPI_INT, MPI_SUM,
#	Line 164 | Line 180 | int SimInfo::getNGlobalConstraints() {
180		nGlobalConstraints =  nConstraints_;
181		#endif
182		return nGlobalConstraints;
183	<	}
183	>	}
184
185	<	bool SimInfo::addMolecule(Molecule* mol) {
185	>	bool SimInfo::addMolecule(Molecule* mol) {
186		MoleculeIterator i;
187
188		i = molecules_.find(mol->getGlobalIndex());
189		if (i == molecules_.end() ) {
190
191	<	molecules_.insert(std::make_pair(mol->getGlobalIndex(), mol));
191	>	molecules_.insert(std::make_pair(mol->getGlobalIndex(), mol));
192
193	<	nAtoms_ += mol->getNAtoms();
194	<	nBonds_ += mol->getNBonds();
195	<	nBends_ += mol->getNBends();
196	<	nTorsions_ += mol->getNTorsions();
197	<	nRigidBodies_ += mol->getNRigidBodies();
198	<	nIntegrableObjects_ += mol->getNIntegrableObjects();
199	<	nCutoffGroups_ += mol->getNCutoffGroups();
200	<	nConstraints_ += mol->getNConstraintPairs();
193	>	nAtoms_ += mol->getNAtoms();
194	>	nBonds_ += mol->getNBonds();
195	>	nBends_ += mol->getNBends();
196	>	nTorsions_ += mol->getNTorsions();
197	>	nRigidBodies_ += mol->getNRigidBodies();
198	>	nIntegrableObjects_ += mol->getNIntegrableObjects();
199	>	nCutoffGroups_ += mol->getNCutoffGroups();
200	>	nConstraints_ += mol->getNConstraintPairs();
201
202	<	addExcludePairs(mol);
202	>	addExcludePairs(mol);
203
204	<	return true;
204	>	return true;
205		} else {
206	<	return false;
206	>	return false;
207		}
208	<	}
208	>	}
209
210	<	bool SimInfo::removeMolecule(Molecule* mol) {
210	>	bool SimInfo::removeMolecule(Molecule* mol) {
211		MoleculeIterator i;
212		i = molecules_.find(mol->getGlobalIndex());
213
214		if (i != molecules_.end() ) {
215
216	<	assert(mol == i->second);
216	>	assert(mol == i->second);
217
218	<	nAtoms_ -= mol->getNAtoms();
219	<	nBonds_ -= mol->getNBonds();
220	<	nBends_ -= mol->getNBends();
221	<	nTorsions_ -= mol->getNTorsions();
222	<	nRigidBodies_ -= mol->getNRigidBodies();
223	<	nIntegrableObjects_ -= mol->getNIntegrableObjects();
224	<	nCutoffGroups_ -= mol->getNCutoffGroups();
225	<	nConstraints_ -= mol->getNConstraintPairs();
218	>	nAtoms_ -= mol->getNAtoms();
219	>	nBonds_ -= mol->getNBonds();
220	>	nBends_ -= mol->getNBends();
221	>	nTorsions_ -= mol->getNTorsions();
222	>	nRigidBodies_ -= mol->getNRigidBodies();
223	>	nIntegrableObjects_ -= mol->getNIntegrableObjects();
224	>	nCutoffGroups_ -= mol->getNCutoffGroups();
225	>	nConstraints_ -= mol->getNConstraintPairs();
226
227	<	removeExcludePairs(mol);
228	<	molecules_.erase(mol->getGlobalIndex());
227	>	removeExcludePairs(mol);
228	>	molecules_.erase(mol->getGlobalIndex());
229
230	<	delete mol;
230	>	delete mol;
231
232	<	return true;
232	>	return true;
233		} else {
234	<	return false;
234	>	return false;
235		}
236
237
238	<	}
238	>	}
239
240
241	<	Molecule* SimInfo::beginMolecule(MoleculeIterator& i) {
241	>	Molecule* SimInfo::beginMolecule(MoleculeIterator& i) {
242		i = molecules_.begin();
243		return i == molecules_.end() ? NULL : i->second;
244	<	}
244	>	}
245
246	<	Molecule* SimInfo::nextMolecule(MoleculeIterator& i) {
246	>	Molecule* SimInfo::nextMolecule(MoleculeIterator& i) {
247		++i;
248		return i == molecules_.end() ? NULL : i->second;
249	<	}
249	>	}
250
251
252	<	void SimInfo::calcNdf() {
252	>	void SimInfo::calcNdf() {
253		int ndf_local;
254		MoleculeIterator i;
255		std::vector<StuntDouble*>::iterator j;
#	Line 243 | Line 259 | void SimInfo::calcNdf() {
259		ndf_local = 0;
260
261		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
262	<	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
263	<	integrableObject = mol->nextIntegrableObject(j)) {
262	>	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
263	>	integrableObject = mol->nextIntegrableObject(j)) {
264
265	<	ndf_local += 3;
265	>	ndf_local += 3;
266
267	<	if (integrableObject->isDirectional()) {
268	<	if (integrableObject->isLinear()) {
269	<	ndf_local += 2;
270	<	} else {
271	<	ndf_local += 3;
272	<	}
273	<	}
267	>	if (integrableObject->isDirectional()) {
268	>	if (integrableObject->isLinear()) {
269	>	ndf_local += 2;
270	>	} else {
271	>	ndf_local += 3;
272	>	}
273	>	}
274
275	<	}//end for (integrableObject)
276	<	}// end for (mol)
275	>	}
276	>	}
277
278		// n_constraints is local, so subtract them on each processor
279		ndf_local -= nConstraints_;
#	Line 272 | Line 288 | void SimInfo::calcNdf() {
288		// entire system:
289		ndf_ = ndf_ - 3 - nZconstraint_;
290
291	<	}
291	>	}
292
293	<	void SimInfo::calcNdfRaw() {
293	>	int SimInfo::getFdf() {
294	>	#ifdef IS_MPI
295	>	MPI_Allreduce(&fdf_local,&fdf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
296	>	#else
297	>	fdf_ = fdf_local;
298	>	#endif
299	>	return fdf_;
300	>	}
301	>
302	>	void SimInfo::calcNdfRaw() {
303		int ndfRaw_local;
304
305		MoleculeIterator i;
#	Line 286 | Line 311 | void SimInfo::calcNdfRaw() {
311		ndfRaw_local = 0;
312
313		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
314	<	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
315	<	integrableObject = mol->nextIntegrableObject(j)) {
314	>	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
315	>	integrableObject = mol->nextIntegrableObject(j)) {
316
317	<	ndfRaw_local += 3;
317	>	ndfRaw_local += 3;
318
319	<	if (integrableObject->isDirectional()) {
320	<	if (integrableObject->isLinear()) {
321	<	ndfRaw_local += 2;
322	<	} else {
323	<	ndfRaw_local += 3;
324	<	}
325	<	}
319	>	if (integrableObject->isDirectional()) {
320	>	if (integrableObject->isLinear()) {
321	>	ndfRaw_local += 2;
322	>	} else {
323	>	ndfRaw_local += 3;
324	>	}
325	>	}
326
327	<	}
327	>	}
328		}
329
330		#ifdef IS_MPI
#	Line 307 | Line 332 | void SimInfo::calcNdfRaw() {
332		#else
333		ndfRaw_ = ndfRaw_local;
334		#endif
335	<	}
335	>	}
336
337	<	void SimInfo::calcNdfTrans() {
337	>	void SimInfo::calcNdfTrans() {
338		int ndfTrans_local;
339
340		ndfTrans_local = 3 * nIntegrableObjects_ - nConstraints_;
#	Line 323 | Line 348 | void SimInfo::calcNdfTrans() {
348
349		ndfTrans_ = ndfTrans_ - 3 - nZconstraint_;
350
351	<	}
351	>	}
352
353	<	void SimInfo::addExcludePairs(Molecule* mol) {
353	>	void SimInfo::addExcludePairs(Molecule* mol) {
354		std::vector<Bond*>::iterator bondIter;
355		std::vector<Bend*>::iterator bendIter;
356		std::vector<Torsion*>::iterator torsionIter;
#	Line 336 | Line 361 | void SimInfo::addExcludePairs(Molecule* mol) {
361		int b;
362		int c;
363		int d;
364	+
365	+	std::map<int, std::set<int> > atomGroups;
366	+
367	+	Molecule::RigidBodyIterator rbIter;
368	+	RigidBody* rb;
369	+	Molecule::IntegrableObjectIterator ii;
370	+	StuntDouble* integrableObject;
371
372	+	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
373	+	integrableObject = mol->nextIntegrableObject(ii)) {
374	+
375	+	if (integrableObject->isRigidBody()) {
376	+	rb = static_cast<RigidBody*>(integrableObject);
377	+	std::vector<Atom*> atoms = rb->getAtoms();
378	+	std::set<int> rigidAtoms;
379	+	for (int i = 0; i < atoms.size(); ++i) {
380	+	rigidAtoms.insert(atoms[i]->getGlobalIndex());
381	+	}
382	+	for (int i = 0; i < atoms.size(); ++i) {
383	+	atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
384	+	}
385	+	} else {
386	+	std::set<int> oneAtomSet;
387	+	oneAtomSet.insert(integrableObject->getGlobalIndex());
388	+	atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
389	+	}
390	+	}
391	+
392	+
393	+
394		for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
395	<	a = bond->getAtomA()->getGlobalIndex();
396	<	b = bond->getAtomB()->getGlobalIndex();
397	<	exclude_.addPair(a, b);
395	>	a = bond->getAtomA()->getGlobalIndex();
396	>	b = bond->getAtomB()->getGlobalIndex();
397	>	exclude_.addPair(a, b);
398		}
399
400		for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
401	<	a = bend->getAtomA()->getGlobalIndex();
402	<	b = bend->getAtomB()->getGlobalIndex();
403	<	c = bend->getAtomC()->getGlobalIndex();
401	>	a = bend->getAtomA()->getGlobalIndex();
402	>	b = bend->getAtomB()->getGlobalIndex();
403	>	c = bend->getAtomC()->getGlobalIndex();
404	>	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
405	>	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
406	>	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
407
408	<	exclude_.addPair(a, b);
409	<	exclude_.addPair(a, c);
410	<	exclude_.addPair(b, c);
408	>	exclude_.addPairs(rigidSetA, rigidSetB);
409	>	exclude_.addPairs(rigidSetA, rigidSetC);
410	>	exclude_.addPairs(rigidSetB, rigidSetC);
411	>
412	>	//exclude_.addPair(a, b);
413	>	//exclude_.addPair(a, c);
414	>	//exclude_.addPair(b, c);
415		}
416
417		for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
418	<	a = torsion->getAtomA()->getGlobalIndex();
419	<	b = torsion->getAtomB()->getGlobalIndex();
420	<	c = torsion->getAtomC()->getGlobalIndex();
421	<	d = torsion->getAtomD()->getGlobalIndex();
418	>	a = torsion->getAtomA()->getGlobalIndex();
419	>	b = torsion->getAtomB()->getGlobalIndex();
420	>	c = torsion->getAtomC()->getGlobalIndex();
421	>	d = torsion->getAtomD()->getGlobalIndex();
422	>	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
423	>	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
424	>	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
425	>	std::set<int> rigidSetD = getRigidSet(d, atomGroups);
426
427	<	exclude_.addPair(a, b);
428	<	exclude_.addPair(a, c);
429	<	exclude_.addPair(a, d);
430	<	exclude_.addPair(b, c);
431	<	exclude_.addPair(b, d);
432	<	exclude_.addPair(c, d);
368	<	}
427	>	exclude_.addPairs(rigidSetA, rigidSetB);
428	>	exclude_.addPairs(rigidSetA, rigidSetC);
429	>	exclude_.addPairs(rigidSetA, rigidSetD);
430	>	exclude_.addPairs(rigidSetB, rigidSetC);
431	>	exclude_.addPairs(rigidSetB, rigidSetD);
432	>	exclude_.addPairs(rigidSetC, rigidSetD);
433
434	<
435	<	}
434	>	/*
435	>	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
436	>	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
437	>	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
438	>	exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
439	>	exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
440	>	exclude_.addPairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
441	>
442	>
443	>	exclude_.addPair(a, b);
444	>	exclude_.addPair(a, c);
445	>	exclude_.addPair(a, d);
446	>	exclude_.addPair(b, c);
447	>	exclude_.addPair(b, d);
448	>	exclude_.addPair(c, d);
449	>	*/
450	>	}
451
452	<	void SimInfo::removeExcludePairs(Molecule* mol) {
452	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
453	>	std::vector<Atom*> atoms = rb->getAtoms();
454	>	for (int i = 0; i < atoms.size() -1 ; ++i) {
455	>	for (int j = i + 1; j < atoms.size(); ++j) {
456	>	a = atoms[i]->getGlobalIndex();
457	>	b = atoms[j]->getGlobalIndex();
458	>	exclude_.addPair(a, b);
459	>	}
460	>	}
461	>	}
462	>
463	>	}
464	>
465	>	void SimInfo::removeExcludePairs(Molecule* mol) {
466		std::vector<Bond*>::iterator bondIter;
467		std::vector<Bend*>::iterator bendIter;
468		std::vector<Torsion*>::iterator torsionIter;
#	Line 381 | Line 473 | void SimInfo::removeExcludePairs(Molecule* mol) {
473		int b;
474		int c;
475		int d;
476	+
477	+	std::map<int, std::set<int> > atomGroups;
478	+
479	+	Molecule::RigidBodyIterator rbIter;
480	+	RigidBody* rb;
481	+	Molecule::IntegrableObjectIterator ii;
482	+	StuntDouble* integrableObject;
483
484	+	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
485	+	integrableObject = mol->nextIntegrableObject(ii)) {
486	+
487	+	if (integrableObject->isRigidBody()) {
488	+	rb = static_cast<RigidBody*>(integrableObject);
489	+	std::vector<Atom*> atoms = rb->getAtoms();
490	+	std::set<int> rigidAtoms;
491	+	for (int i = 0; i < atoms.size(); ++i) {
492	+	rigidAtoms.insert(atoms[i]->getGlobalIndex());
493	+	}
494	+	for (int i = 0; i < atoms.size(); ++i) {
495	+	atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
496	+	}
497	+	} else {
498	+	std::set<int> oneAtomSet;
499	+	oneAtomSet.insert(integrableObject->getGlobalIndex());
500	+	atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
501	+	}
502	+	}
503	+
504	+
505		for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
506	<	a = bond->getAtomA()->getGlobalIndex();
507	<	b = bond->getAtomB()->getGlobalIndex();
508	<	exclude_.removePair(a, b);
506	>	a = bond->getAtomA()->getGlobalIndex();
507	>	b = bond->getAtomB()->getGlobalIndex();
508	>	exclude_.removePair(a, b);
509		}
510
511		for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
512	<	a = bend->getAtomA()->getGlobalIndex();
513	<	b = bend->getAtomB()->getGlobalIndex();
514	<	c = bend->getAtomC()->getGlobalIndex();
512	>	a = bend->getAtomA()->getGlobalIndex();
513	>	b = bend->getAtomB()->getGlobalIndex();
514	>	c = bend->getAtomC()->getGlobalIndex();
515
516	<	exclude_.removePair(a, b);
517	<	exclude_.removePair(a, c);
518	<	exclude_.removePair(b, c);
516	>	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
517	>	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
518	>	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
519	>
520	>	exclude_.removePairs(rigidSetA, rigidSetB);
521	>	exclude_.removePairs(rigidSetA, rigidSetC);
522	>	exclude_.removePairs(rigidSetB, rigidSetC);
523	>
524	>	//exclude_.removePair(a, b);
525	>	//exclude_.removePair(a, c);
526	>	//exclude_.removePair(b, c);
527		}
528
529		for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
530	<	a = torsion->getAtomA()->getGlobalIndex();
531	<	b = torsion->getAtomB()->getGlobalIndex();
532	<	c = torsion->getAtomC()->getGlobalIndex();
533	<	d = torsion->getAtomD()->getGlobalIndex();
530	>	a = torsion->getAtomA()->getGlobalIndex();
531	>	b = torsion->getAtomB()->getGlobalIndex();
532	>	c = torsion->getAtomC()->getGlobalIndex();
533	>	d = torsion->getAtomD()->getGlobalIndex();
534
535	<	exclude_.removePair(a, b);
536	<	exclude_.removePair(a, c);
537	<	exclude_.removePair(a, d);
538	<	exclude_.removePair(b, c);
539	<	exclude_.removePair(b, d);
540	<	exclude_.removePair(c, d);
535	>	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
536	>	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
537	>	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
538	>	std::set<int> rigidSetD = getRigidSet(d, atomGroups);
539	>
540	>	exclude_.removePairs(rigidSetA, rigidSetB);
541	>	exclude_.removePairs(rigidSetA, rigidSetC);
542	>	exclude_.removePairs(rigidSetA, rigidSetD);
543	>	exclude_.removePairs(rigidSetB, rigidSetC);
544	>	exclude_.removePairs(rigidSetB, rigidSetD);
545	>	exclude_.removePairs(rigidSetC, rigidSetD);
546	>
547	>	/*
548	>	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
549	>	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
550	>	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
551	>	exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
552	>	exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
553	>	exclude_.removePairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
554	>
555	>
556	>	exclude_.removePair(a, b);
557	>	exclude_.removePair(a, c);
558	>	exclude_.removePair(a, d);
559	>	exclude_.removePair(b, c);
560	>	exclude_.removePair(b, d);
561	>	exclude_.removePair(c, d);
562	>	*/
563		}
564
565	<	}
565	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
566	>	std::vector<Atom*> atoms = rb->getAtoms();
567	>	for (int i = 0; i < atoms.size() -1 ; ++i) {
568	>	for (int j = i + 1; j < atoms.size(); ++j) {
569	>	a = atoms[i]->getGlobalIndex();
570	>	b = atoms[j]->getGlobalIndex();
571	>	exclude_.removePair(a, b);
572	>	}
573	>	}
574	>	}
575
576	+	}
577
578	<	void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) {
578	>
579	>	void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) {
580		int curStampId;
581
582		//index from 0
#	Line 423 | Line 584 | void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp
584
585		moleculeStamps_.push_back(molStamp);
586		molStampIds_.insert(molStampIds_.end(), nmol, curStampId);
587	<	}
587	>	}
588
589	<	void SimInfo::update() {
589	>	void SimInfo::update() {
590
591		setupSimType();
592
#	Line 438 | Line 599 | void SimInfo::update() {
599		//setup fortran force field
600		/** @deprecate */
601		int isError = 0;
602	<	initFortranFF( &fInfo_.SIM_uses_RF , &isError );
602	>
603	>	setupElectrostaticSummationMethod( isError );
604	>	setupSwitchingFunction();
605	>	setupAccumulateBoxDipole();
606	>
607		if(isError){
608	<	sprintf( painCave.errMsg,
609	<	"ForceField error: There was an error initializing the forceField in fortran.\n" );
610	<	painCave.isFatal = 1;
611	<	simError();
608	>	sprintf( painCave.errMsg,
609	>	"ForceField error: There was an error initializing the forceField in fortran.\n" );
610	>	painCave.isFatal = 1;
611	>	simError();
612		}
613
614
#	Line 454 | Line 619 | void SimInfo::update() {
619		calcNdfTrans();
620
621		fortranInitialized_ = true;
622	<	}
622	>	}
623
624	<	std::set<AtomType*> SimInfo::getUniqueAtomTypes() {
624	>	std::set<AtomType*> SimInfo::getUniqueAtomTypes() {
625		SimInfo::MoleculeIterator mi;
626		Molecule* mol;
627		Molecule::AtomIterator ai;
#	Line 465 | Line 630 | std::set<AtomType*> SimInfo::getUniqueAtomTypes() {
630
631		for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
632
633	<	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
634	<	atomTypes.insert(atom->getAtomType());
635	<	}
633	>	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
634	>	atomTypes.insert(atom->getAtomType());
635	>	}
636
637		}
638
639		return atomTypes;
640	<	}
640	>	}
641
642	<	void SimInfo::setupSimType() {
642	>	void SimInfo::setupSimType() {
643		std::set<AtomType*>::iterator i;
644		std::set<AtomType*> atomTypes;
645		atomTypes = getUniqueAtomTypes();
#	Line 482 | Line 647 | void SimInfo::setupSimType() {
647		int useLennardJones = 0;
648		int useElectrostatic = 0;
649		int useEAM = 0;
650	+	int useSC = 0;
651		int useCharge = 0;
652		int useDirectional = 0;
653		int useDipole = 0;
654		int useGayBerne = 0;
655		int useSticky = 0;
656	+	int useStickyPower = 0;
657		int useShape = 0;
658		int useFLARB = 0; //it is not in AtomType yet
659		int useDirectionalAtom = 0;
660		int useElectrostatics = 0;
661		//usePBC and useRF are from simParams
662	<	int usePBC = simParams_->getPBC();
663	<	int useRF = simParams_->getUseRF();
662	>	int usePBC = simParams_->getUsePeriodicBoundaryConditions();
663	>	int useRF;
664	>	int useSF;
665	>	int useSP;
666	>	int useBoxDipole;
667	>	std::string myMethod;
668
669	+	// set the useRF logical
670	+	useRF = 0;
671	+	useSF = 0;
672	+
673	+
674	+	if (simParams_->haveElectrostaticSummationMethod()) {
675	+	std::string myMethod = simParams_->getElectrostaticSummationMethod();
676	+	toUpper(myMethod);
677	+	if (myMethod == "REACTION_FIELD"){
678	+	useRF=1;
679	+	} else if (myMethod == "SHIFTED_FORCE"){
680	+	useSF = 1;
681	+	} else if (myMethod == "SHIFTED_POTENTIAL"){
682	+	useSP = 1;
683	+	}
684	+	}
685	+
686	+	if (simParams_->haveAccumulateBoxDipole())
687	+	if (simParams_->getAccumulateBoxDipole())
688	+	useBoxDipole = 1;
689	+
690		//loop over all of the atom types
691		for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
692	<	useLennardJones |= (*i)->isLennardJones();
693	<	useElectrostatic |= (*i)->isElectrostatic();
694	<	useEAM |= (*i)->isEAM();
695	<	useCharge |= (*i)->isCharge();
696	<	useDirectional |= (*i)->isDirectional();
697	<	useDipole |= (*i)->isDipole();
698	<	useGayBerne |= (*i)->isGayBerne();
699	<	useSticky |= (*i)->isSticky();
700	<	useShape |= (*i)->isShape();
692	>	useLennardJones |= (*i)->isLennardJones();
693	>	useElectrostatic |= (*i)->isElectrostatic();
694	>	useEAM |= (*i)->isEAM();
695	>	useSC |= (*i)->isSC();
696	>	useCharge |= (*i)->isCharge();
697	>	useDirectional |= (*i)->isDirectional();
698	>	useDipole |= (*i)->isDipole();
699	>	useGayBerne |= (*i)->isGayBerne();
700	>	useSticky |= (*i)->isSticky();
701	>	useStickyPower |= (*i)->isStickyPower();
702	>	useShape |= (*i)->isShape();
703		}
704
705	<	if (useSticky || useDipole || useGayBerne || useShape) {
706	<	useDirectionalAtom = 1;
705	>	if (useSticky || useStickyPower || useDipole || useGayBerne || useShape) {
706	>	useDirectionalAtom = 1;
707		}
708
709		if (useCharge || useDipole) {
710	<	useElectrostatics = 1;
710	>	useElectrostatics = 1;
711		}
712
713		#ifdef IS_MPI
#	Line 540 | Line 734 | void SimInfo::setupSimType() {
734		temp = useSticky;
735		MPI_Allreduce(&temp, &useSticky, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
736
737	+	temp = useStickyPower;
738	+	MPI_Allreduce(&temp, &useStickyPower, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
739	+
740		temp = useGayBerne;
741		MPI_Allreduce(&temp, &useGayBerne, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
742
743		temp = useEAM;
744		MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
745
746	+	temp = useSC;
747	+	MPI_Allreduce(&temp, &useSC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
748	+
749		temp = useShape;
750		MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
751
#	Line 554 | Line 754 | void SimInfo::setupSimType() {
754
755		temp = useRF;
756		MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
757	<
757	>
758	>	temp = useSF;
759	>	MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
760	>
761	>	temp = useSP;
762	>	MPI_Allreduce(&temp, &useSP, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
763	>
764	>	temp = useBoxDipole;
765	>	MPI_Allreduce(&temp, &useBoxDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
766	>
767		#endif
768
769		fInfo_.SIM_uses_PBC = usePBC;
#	Line 564 | Line 773 | void SimInfo::setupSimType() {
773		fInfo_.SIM_uses_Charges = useCharge;
774		fInfo_.SIM_uses_Dipoles = useDipole;
775		fInfo_.SIM_uses_Sticky = useSticky;
776	+	fInfo_.SIM_uses_StickyPower = useStickyPower;
777		fInfo_.SIM_uses_GayBerne = useGayBerne;
778		fInfo_.SIM_uses_EAM = useEAM;
779	+	fInfo_.SIM_uses_SC = useSC;
780		fInfo_.SIM_uses_Shapes = useShape;
781		fInfo_.SIM_uses_FLARB = useFLARB;
782		fInfo_.SIM_uses_RF = useRF;
783	+	fInfo_.SIM_uses_SF = useSF;
784	+	fInfo_.SIM_uses_SP = useSP;
785	+	fInfo_.SIM_uses_BoxDipole = useBoxDipole;
786
787	<	if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) {
788	<
789	<	if (simParams_->haveDielectric()) {
790	<	fInfo_.dielect = simParams_->getDielectric();
791	<	} else {
792	<	sprintf(painCave.errMsg,
793	<	"SimSetup Error: No Dielectric constant was set.\n"
794	<	"\tYou are trying to use Reaction Field without"
795	<	"\tsetting a dielectric constant!\n");
796	<	painCave.isFatal = 1;
797	<	simError();
798	<	}
585	<
586	<	} else {
587	<	fInfo_.dielect = 0.0;
787	>	if( myMethod == "REACTION_FIELD") {
788	>
789	>	if (simParams_->haveDielectric()) {
790	>	fInfo_.dielect = simParams_->getDielectric();
791	>	} else {
792	>	sprintf(painCave.errMsg,
793	>	"SimSetup Error: No Dielectric constant was set.\n"
794	>	"\tYou are trying to use Reaction Field without"
795	>	"\tsetting a dielectric constant!\n");
796	>	painCave.isFatal = 1;
797	>	simError();
798	>	}
799		}
800
801	<	}
801	>	}
802
803	<	void SimInfo::setupFortranSim() {
803	>	void SimInfo::setupFortranSim() {
804		int isError;
805		int nExclude;
806		std::vector<int> fortranGlobalGroupMembership;
#	Line 599 | Line 810 | void SimInfo::setupFortranSim() {
810
811		//globalGroupMembership_ is filled by SimCreator
812		for (int i = 0; i < nGlobalAtoms_; i++) {
813	<	fortranGlobalGroupMembership.push_back(globalGroupMembership_[i] + 1);
813	>	fortranGlobalGroupMembership.push_back(globalGroupMembership_[i] + 1);
814		}
815
816		//calculate mass ratio of cutoff group
817	<	std::vector<double> mfact;
817	>	std::vector<RealType> mfact;
818		SimInfo::MoleculeIterator mi;
819		Molecule* mol;
820		Molecule::CutoffGroupIterator ci;
821		CutoffGroup* cg;
822		Molecule::AtomIterator ai;
823		Atom* atom;
824	<	double totalMass;
824	>	RealType totalMass;
825
826		//to avoid memory reallocation, reserve enough space for mfact
827		mfact.reserve(getNCutoffGroups());
828
829		for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
830	<	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
830	>	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
831
832	<	totalMass = cg->getMass();
833	<	for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
834	<	mfact.push_back(atom->getMass()/totalMass);
835	<	}
832	>	totalMass = cg->getMass();
833	>	for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
834	>	// Check for massless groups - set mfact to 1 if true
835	>	if (totalMass != 0)
836	>	mfact.push_back(atom->getMass()/totalMass);
837	>	else
838	>	mfact.push_back( 1.0 );
839	>	}
840
841	<	}
841	>	}
842		}
843
844		//fill ident array of local atoms (it is actually ident of AtomType, it is so confusing !!!)
#	Line 633 | Line 848 | void SimInfo::setupFortranSim() {
848		identArray.reserve(getNAtoms());
849
850		for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
851	<	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
852	<	identArray.push_back(atom->getIdent());
853	<	}
851	>	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
852	>	identArray.push_back(atom->getIdent());
853	>	}
854		}
855
856		//fill molMembershipArray
857		//molMembershipArray is filled by SimCreator
858		std::vector<int> molMembershipArray(nGlobalAtoms_);
859		for (int i = 0; i < nGlobalAtoms_; i++) {
860	<	molMembershipArray[i] = globalMolMembership_[i] + 1;
860	>	molMembershipArray[i] = globalMolMembership_[i] + 1;
861		}
862
863		//setup fortran simulation
649	–	//gloalExcludes and molMembershipArray should go away (They are never used)
650	–	//why the hell fortran need to know molecule?
651	–	//OOPSE = Object-Obfuscated Parallel Simulation Engine
864		int nGlobalExcludes = 0;
865		int* globalExcludes = NULL;
866		int* excludeList = exclude_.getExcludeList();
867		setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0], &nExclude, excludeList ,
868	<	&nGlobalExcludes, globalExcludes, &molMembershipArray[0],
869	<	&mfact[0], &nCutoffGroups_, &fortranGlobalGroupMembership[0], &isError);
868	>	&nGlobalExcludes, globalExcludes, &molMembershipArray[0],
869	>	&mfact[0], &nCutoffGroups_, &fortranGlobalGroupMembership[0], &isError);
870
871		if( isError ){
872
873	<	sprintf( painCave.errMsg,
874	<	"There was an error setting the simulation information in fortran.\n" );
875	<	painCave.isFatal = 1;
876	<	painCave.severity = OOPSE_ERROR;
877	<	simError();
873	>	sprintf( painCave.errMsg,
874	>	"There was an error setting the simulation information in fortran.\n" );
875	>	painCave.isFatal = 1;
876	>	painCave.severity = OOPSE_ERROR;
877	>	simError();
878		}
879
880		#ifdef IS_MPI
881		sprintf( checkPointMsg,
882	<	"succesfully sent the simulation information to fortran.\n");
882	>	"succesfully sent the simulation information to fortran.\n");
883		MPIcheckPoint();
884		#endif // is_mpi
885	<	}
885	>	}
886
887
888		#ifdef IS_MPI
889	<	void SimInfo::setupFortranParallel() {
889	>	void SimInfo::setupFortranParallel() {
890
891		//SimInfo is responsible for creating localToGlobalAtomIndex and localToGlobalGroupIndex
892		std::vector<int> localToGlobalAtomIndex(getNAtoms(), 0);
#	Line 690 | Line 902 | void SimInfo::setupFortranParallel() {
902
903		for (mol = beginMolecule(mi); mol != NULL; mol  = nextMolecule(mi)) {
904
905	<	//local index(index in DataStorge) of atom is important
906	<	for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
907	<	localToGlobalAtomIndex[atom->getLocalIndex()] = atom->getGlobalIndex() + 1;
908	<	}
905	>	//local index(index in DataStorge) of atom is important
906	>	for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
907	>	localToGlobalAtomIndex[atom->getLocalIndex()] = atom->getGlobalIndex() + 1;
908	>	}
909
910	<	//local index of cutoff group is trivial, it only depends on the order of travesing
911	<	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
912	<	localToGlobalCutoffGroupIndex.push_back(cg->getGlobalIndex() + 1);
913	<	}
910	>	//local index of cutoff group is trivial, it only depends on the order of travesing
911	>	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
912	>	localToGlobalCutoffGroupIndex.push_back(cg->getGlobalIndex() + 1);
913	>	}
914
915		}
916
#	Line 718 | Line 930 | void SimInfo::setupFortranParallel() {
930		&localToGlobalCutoffGroupIndex[0], &isError);
931
932		if (isError) {
933	<	sprintf(painCave.errMsg,
934	<	"mpiRefresh errror: fortran didn't like something we gave it.\n");
935	<	painCave.isFatal = 1;
936	<	simError();
933	>	sprintf(painCave.errMsg,
934	>	"mpiRefresh errror: fortran didn't like something we gave it.\n");
935	>	painCave.isFatal = 1;
936	>	simError();
937		}
938
939		sprintf(checkPointMsg, " mpiRefresh successful.\n");
940		MPIcheckPoint();
941
942
943	<	}
943	>	}
944
945		#endif
946
947	<	double SimInfo::calcMaxCutoffRadius() {
947	>	void SimInfo::setupCutoff() {
948	>
949	>	ForceFieldOptions& forceFieldOptions_ = forceField_->getForceFieldOptions();
950
951	+	// Check the cutoff policy
952	+	int cp =  TRADITIONAL_CUTOFF_POLICY; // Set to traditional by default
953
954	<	std::set<AtomType*> atomTypes;
955	<	std::set<AtomType*>::iterator i;
956	<	std::vector<double> cutoffRadius;
957	<
958	<	//get the unique atom types
743	<	atomTypes = getUniqueAtomTypes();
744	<
745	<	//query the max cutoff radius among these atom types
746	<	for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
747	<	cutoffRadius.push_back(forceField_->getRcutFromAtomType(*i));
954	>	std::string myPolicy;
955	>	if (forceFieldOptions_.haveCutoffPolicy()){
956	>	myPolicy = forceFieldOptions_.getCutoffPolicy();
957	>	}else if (simParams_->haveCutoffPolicy()) {
958	>	myPolicy = simParams_->getCutoffPolicy();
959		}
960
961	<	double maxCutoffRadius = *(std::max_element(cutoffRadius.begin(), cutoffRadius.end()));
962	<	#ifdef IS_MPI
963	<	//pick the max cutoff radius among the processors
964	<	#endif
961	>	if (!myPolicy.empty()){
962	>	toUpper(myPolicy);
963	>	if (myPolicy == "MIX") {
964	>	cp = MIX_CUTOFF_POLICY;
965	>	} else {
966	>	if (myPolicy == "MAX") {
967	>	cp = MAX_CUTOFF_POLICY;
968	>	} else {
969	>	if (myPolicy == "TRADITIONAL") {
970	>	cp = TRADITIONAL_CUTOFF_POLICY;
971	>	} else {
972	>	// throw error
973	>	sprintf( painCave.errMsg,
974	>	"SimInfo error: Unknown cutoffPolicy. (Input file specified %s .)\n\tcutoffPolicy must be one of: \"Mix\", \"Max\", or \"Traditional\".", myPolicy.c_str() );
975	>	painCave.isFatal = 1;
976	>	simError();
977	>	}
978	>	}
979	>	}
980	>	}
981	>	notifyFortranCutoffPolicy(&cp);
982
983	<	return maxCutoffRadius;
984	<	}
985	<
986	<	void SimInfo::getCutoff(double& rcut, double& rsw) {
987	<
988	<	if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
983	>	// Check the Skin Thickness for neighborlists
984	>	RealType skin;
985	>	if (simParams_->haveSkinThickness()) {
986	>	skin = simParams_->getSkinThickness();
987	>	notifyFortranSkinThickness(&skin);
988	>	}
989
990	<	if (!simParams_->haveRcut()){
991	<	sprintf(painCave.errMsg,
990	>	// Check if the cutoff was set explicitly:
991	>	if (simParams_->haveCutoffRadius()) {
992	>	rcut_ = simParams_->getCutoffRadius();
993	>	if (simParams_->haveSwitchingRadius()) {
994	>	rsw_  = simParams_->getSwitchingRadius();
995	>	} else {
996	>	if (fInfo_.SIM_uses_Charges |
997	>	fInfo_.SIM_uses_Dipoles |
998	>	fInfo_.SIM_uses_RF) {
999	>
1000	>	rsw_ = 0.85 * rcut_;
1001	>	sprintf(painCave.errMsg,
1002	>	"SimCreator Warning: No value was set for the switchingRadius.\n"
1003	>	"\tOOPSE will use a default value of 85 percent of the cutoffRadius.\n"
1004	>	"\tswitchingRadius = %f. for this simulation\n", rsw_);
1005	>	painCave.isFatal = 0;
1006	>	simError();
1007	>	} else {
1008	>	rsw_ = rcut_;
1009	>	sprintf(painCave.errMsg,
1010	>	"SimCreator Warning: No value was set for the switchingRadius.\n"
1011	>	"\tOOPSE will use the same value as the cutoffRadius.\n"
1012	>	"\tswitchingRadius = %f. for this simulation\n", rsw_);
1013	>	painCave.isFatal = 0;
1014	>	simError();
1015	>	}
1016	>	}
1017	>
1018	>	notifyFortranCutoffs(&rcut_, &rsw_);
1019	>
1020	>	} else {
1021	>
1022	>	// For electrostatic atoms, we'll assume a large safe value:
1023	>	if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
1024	>	sprintf(painCave.errMsg,
1025		"SimCreator Warning: No value was set for the cutoffRadius.\n"
1026		"\tOOPSE will use a default value of 15.0 angstroms"
1027		"\tfor the cutoffRadius.\n");
1028	<	painCave.isFatal = 0;
1029	<	simError();
1030	<	rcut = 15.0;
1031	<	} else{
1032	<	rcut = simParams_->getRcut();
1028	>	painCave.isFatal = 0;
1029	>	simError();
1030	>	rcut_ = 15.0;
1031	>
1032	>	if (simParams_->haveElectrostaticSummationMethod()) {
1033	>	std::string myMethod = simParams_->getElectrostaticSummationMethod();
1034	>	toUpper(myMethod);
1035	>	if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
1036	>	if (simParams_->haveSwitchingRadius()){
1037	>	sprintf(painCave.errMsg,
1038	>	"SimInfo Warning: A value was set for the switchingRadius\n"
1039	>	"\teven though the electrostaticSummationMethod was\n"
1040	>	"\tset to %s\n", myMethod.c_str());
1041	>	painCave.isFatal = 1;
1042	>	simError();
1043	>	}
1044	>	}
1045		}
1046	<
1047	<	if (!simParams_->haveRsw()){
1048	<	sprintf(painCave.errMsg,
1049	<	"SimCreator Warning: No value was set for switchingRadius.\n"
1050	<	"\tOOPSE will use a default value of\n"
1051	<	"\t0.95 * cutoffRadius for the switchingRadius\n");
1052	<	painCave.isFatal = 0;
1053	<	simError();
1054	<	rsw = 0.95 * rcut;
1055	<	} else{
1056	<	rsw = simParams_->getRsw();
1046	>
1047	>	if (simParams_->haveSwitchingRadius()){
1048	>	rsw_ = simParams_->getSwitchingRadius();
1049	>	} else {
1050	>	sprintf(painCave.errMsg,
1051	>	"SimCreator Warning: No value was set for switchingRadius.\n"
1052	>	"\tOOPSE will use a default value of\n"
1053	>	"\t0.85 * cutoffRadius for the switchingRadius\n");
1054	>	painCave.isFatal = 0;
1055	>	simError();
1056	>	rsw_ = 0.85 * rcut_;
1057		}
1058	<
1059	<	} else {
1060	<	// if charge, dipole or reaction field is not used and the cutofff radius is not specified in
1061	<	//meta-data file, the maximum cutoff radius calculated from forcefiled will be used
1058	>	notifyFortranCutoffs(&rcut_, &rsw_);
1059	>	} else {
1060	>	// We didn't set rcut explicitly, and we don't have electrostatic atoms, so
1061	>	// We'll punt and let fortran figure out the cutoffs later.
1062
1063	<	if (simParams_->haveRcut()) {
791	<	rcut = simParams_->getRcut();
792	<	} else {
793	<	//set cutoff radius to the maximum cutoff radius based on atom types in the whole system
794	<	rcut = calcMaxCutoffRadius();
795	<	}
1063	>	notifyFortranYouAreOnYourOwn();
1064
1065	<	if (simParams_->haveRsw()) {
798	<	rsw  = simParams_->getRsw();
799	<	} else {
800	<	rsw = rcut;
801	<	}
802	<
1065	>	}
1066		}
1067	<	}
1067	>	}
1068
1069	<	void SimInfo::setupCutoff() {
1070	<	getCutoff(rcut_, rsw_);
1071	<	double rnblist = rcut_ + 1; // skin of neighbor list
1069	>	void SimInfo::setupElectrostaticSummationMethod( int isError ) {
1070	>
1071	>	int errorOut;
1072	>	int esm =  NONE;
1073	>	int sm = UNDAMPED;
1074	>	RealType alphaVal;
1075	>	RealType dielectric;
1076
1077	<	//Pass these cutoff radius etc. to fortran. This function should be called once and only once
1078	<	notifyFortranCutoffs(&rcut_, &rsw_, &rnblist);
1079	<	}
1077	>	errorOut = isError;
1078	>	alphaVal = simParams_->getDampingAlpha();
1079	>	dielectric = simParams_->getDielectric();
1080
1081	<	void SimInfo::addProperty(GenericData* genData) {
1082	<	properties_.addProperty(genData);
1083	<	}
1084	<
1085	<	void SimInfo::removeProperty(const std::string& propName) {
1086	<	properties_.removeProperty(propName);
1087	<	}
1088	<
1089	<	void SimInfo::clearProperties() {
1090	<	properties_.clearProperties();
1091	<	}
1092	<
1093	<	std::vector<std::string> SimInfo::getPropertyNames() {
1094	<	return properties_.getPropertyNames();
1095	<	}
1096	<
1097	<	std::vector<GenericData*> SimInfo::getProperties() {
1098	<	return properties_.getProperties();
1099	<	}
1100	<
1101	<	GenericData* SimInfo::getPropertyByName(const std::string& propName) {
1102	<	return properties_.getPropertyByName(propName);
1103	<	}
1104	<
1105	<	void SimInfo::setSnapshotManager(SnapshotManager* sman) {
1106	<	//if (sman_ == sman_) {
1107	<	//    return;
1108	<	//}
1081	>	if (simParams_->haveElectrostaticSummationMethod()) {
1082	>	std::string myMethod = simParams_->getElectrostaticSummationMethod();
1083	>	toUpper(myMethod);
1084	>	if (myMethod == "NONE") {
1085	>	esm = NONE;
1086	>	} else {
1087	>	if (myMethod == "SWITCHING_FUNCTION") {
1088	>	esm = SWITCHING_FUNCTION;
1089	>	} else {
1090	>	if (myMethod == "SHIFTED_POTENTIAL") {
1091	>	esm = SHIFTED_POTENTIAL;
1092	>	} else {
1093	>	if (myMethod == "SHIFTED_FORCE") {
1094	>	esm = SHIFTED_FORCE;
1095	>	} else {
1096	>	if (myMethod == "REACTION_FIELD") {
1097	>	esm = REACTION_FIELD;
1098	>	} else {
1099	>	// throw error
1100	>	sprintf( painCave.errMsg,
1101	>	"SimInfo error: Unknown electrostaticSummationMethod.\n"
1102	>	"\t(Input file specified %s .)\n"
1103	>	"\telectrostaticSummationMethod must be one of: \"none\",\n"
1104	>	"\t\"shifted_potential\", \"shifted_force\", or \n"
1105	>	"\t\"reaction_field\".\n", myMethod.c_str() );
1106	>	painCave.isFatal = 1;
1107	>	simError();
1108	>	}
1109	>	}
1110	>	}
1111	>	}
1112	>	}
1113	>	}
1114
1115	<	//delete sman_;
1115	>	if (simParams_->haveElectrostaticScreeningMethod()) {
1116	>	std::string myScreen = simParams_->getElectrostaticScreeningMethod();
1117	>	toUpper(myScreen);
1118	>	if (myScreen == "UNDAMPED") {
1119	>	sm = UNDAMPED;
1120	>	} else {
1121	>	if (myScreen == "DAMPED") {
1122	>	sm = DAMPED;
1123	>	if (!simParams_->haveDampingAlpha()) {
1124	>	//throw error
1125	>	sprintf( painCave.errMsg,
1126	>	"SimInfo warning: dampingAlpha was not specified in the input file.\n"
1127	>	"\tA default value of %f (1/ang) will be used.\n", alphaVal);
1128	>	painCave.isFatal = 0;
1129	>	simError();
1130	>	}
1131	>	} else {
1132	>	// throw error
1133	>	sprintf( painCave.errMsg,
1134	>	"SimInfo error: Unknown electrostaticScreeningMethod.\n"
1135	>	"\t(Input file specified %s .)\n"
1136	>	"\telectrostaticScreeningMethod must be one of: \"undamped\"\n"
1137	>	"or \"damped\".\n", myScreen.c_str() );
1138	>	painCave.isFatal = 1;
1139	>	simError();
1140	>	}
1141	>	}
1142	>	}
1143	>
1144	>	// let's pass some summation method variables to fortran
1145	>	setElectrostaticSummationMethod( &esm );
1146	>	setFortranElectrostaticMethod( &esm );
1147	>	setScreeningMethod( &sm );
1148	>	setDampingAlpha( &alphaVal );
1149	>	setReactionFieldDielectric( &dielectric );
1150	>	initFortranFF( &errorOut );
1151	>	}
1152	>
1153	>	void SimInfo::setupSwitchingFunction() {
1154	>	int ft = CUBIC;
1155	>
1156	>	if (simParams_->haveSwitchingFunctionType()) {
1157	>	std::string funcType = simParams_->getSwitchingFunctionType();
1158	>	toUpper(funcType);
1159	>	if (funcType == "CUBIC") {
1160	>	ft = CUBIC;
1161	>	} else {
1162	>	if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
1163	>	ft = FIFTH_ORDER_POLY;
1164	>	} else {
1165	>	// throw error
1166	>	sprintf( painCave.errMsg,
1167	>	"SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() );
1168	>	painCave.isFatal = 1;
1169	>	simError();
1170	>	}
1171	>	}
1172	>	}
1173	>
1174	>	// send switching function notification to switcheroo
1175	>	setFunctionType(&ft);
1176	>
1177	>	}
1178	>
1179	>	void SimInfo::setupAccumulateBoxDipole() {
1180	>
1181	>	// we only call setAccumulateBoxDipole if the accumulateBoxDipole parameter is true
1182	>	if ( simParams_->haveAccumulateBoxDipole() )
1183	>	if ( simParams_->getAccumulateBoxDipole() ) {
1184	>	setAccumulateBoxDipole();
1185	>	calcBoxDipole_ = true;
1186	>	}
1187	>
1188	>	}
1189	>
1190	>	void SimInfo::addProperty(GenericData* genData) {
1191	>	properties_.addProperty(genData);
1192	>	}
1193	>
1194	>	void SimInfo::removeProperty(const std::string& propName) {
1195	>	properties_.removeProperty(propName);
1196	>	}
1197	>
1198	>	void SimInfo::clearProperties() {
1199	>	properties_.clearProperties();
1200	>	}
1201	>
1202	>	std::vector<std::string> SimInfo::getPropertyNames() {
1203	>	return properties_.getPropertyNames();
1204	>	}
1205	>
1206	>	std::vector<GenericData*> SimInfo::getProperties() {
1207	>	return properties_.getProperties();
1208	>	}
1209	>
1210	>	GenericData* SimInfo::getPropertyByName(const std::string& propName) {
1211	>	return properties_.getPropertyByName(propName);
1212	>	}
1213	>
1214	>	void SimInfo::setSnapshotManager(SnapshotManager* sman) {
1215	>	if (sman_ == sman) {
1216	>	return;
1217	>	}
1218	>	delete sman_;
1219		sman_ = sman;
1220
1221		Molecule* mol;
#	Line 852 | Line 1227 | void SimInfo::setSnapshotManager(SnapshotManager* sman
1227
1228		for (mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
1229
1230	<	for (atom = mol->beginAtom(atomIter); atom != NULL; atom = mol->nextAtom(atomIter)) {
1231	<	atom->setSnapshotManager(sman_);
1232	<	}
1230	>	for (atom = mol->beginAtom(atomIter); atom != NULL; atom = mol->nextAtom(atomIter)) {
1231	>	atom->setSnapshotManager(sman_);
1232	>	}
1233
1234	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
1235	<	rb->setSnapshotManager(sman_);
1236	<	}
1234	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
1235	>	rb->setSnapshotManager(sman_);
1236	>	}
1237		}
1238
1239	<	}
1239	>	}
1240
1241	<	Vector3d SimInfo::getComVel(){
1241	>	Vector3d SimInfo::getComVel(){
1242		SimInfo::MoleculeIterator i;
1243		Molecule* mol;
1244
1245		Vector3d comVel(0.0);
1246	<	double totalMass = 0.0;
1246	>	RealType totalMass = 0.0;
1247
1248
1249		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1250	<	double mass = mol->getMass();
1251	<	totalMass += mass;
1252	<	comVel += mass * mol->getComVel();
1250	>	RealType mass = mol->getMass();
1251	>	totalMass += mass;
1252	>	comVel += mass * mol->getComVel();
1253		}
1254
1255		#ifdef IS_MPI
1256	<	double tmpMass = totalMass;
1256	>	RealType tmpMass = totalMass;
1257		Vector3d tmpComVel(comVel);
1258	<	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1259	<	MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1258	>	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1259	>	MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1260		#endif
1261
1262		comVel /= totalMass;
1263
1264		return comVel;
1265	<	}
1265	>	}
1266
1267	<	Vector3d SimInfo::getCom(){
1267	>	Vector3d SimInfo::getCom(){
1268		SimInfo::MoleculeIterator i;
1269		Molecule* mol;
1270
1271		Vector3d com(0.0);
1272	<	double totalMass = 0.0;
1272	>	RealType totalMass = 0.0;
1273
1274		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1275	<	double mass = mol->getMass();
1276	<	totalMass += mass;
1277	<	com += mass * mol->getCom();
1275	>	RealType mass = mol->getMass();
1276	>	totalMass += mass;
1277	>	com += mass * mol->getCom();
1278		}
1279
1280		#ifdef IS_MPI
1281	<	double tmpMass = totalMass;
1281	>	RealType tmpMass = totalMass;
1282		Vector3d tmpCom(com);
1283	<	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1284	<	MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1283	>	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1284	>	MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1285		#endif
1286
1287		com /= totalMass;
1288
1289		return com;
1290
1291	<	}
1291	>	}
1292
1293	<	std::ostream& operator <<(std::ostream& o, SimInfo& info) {
1293	>	std::ostream& operator <<(std::ostream& o, SimInfo& info) {
1294
1295		return o;
1296	<	}
1296	>	}
1297	>
1298	>
1299	>	/*
1300	>	Returns center of mass and center of mass velocity in one function call.
1301	>	*/
1302	>
1303	>	void SimInfo::getComAll(Vector3d &com, Vector3d &comVel){
1304	>	SimInfo::MoleculeIterator i;
1305	>	Molecule* mol;
1306	>
1307	>
1308	>	RealType totalMass = 0.0;
1309	>
1310
1311	+	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1312	+	RealType mass = mol->getMass();
1313	+	totalMass += mass;
1314	+	com += mass * mol->getCom();
1315	+	comVel += mass * mol->getComVel();
1316	+	}
1317	+
1318	+	#ifdef IS_MPI
1319	+	RealType tmpMass = totalMass;
1320	+	Vector3d tmpCom(com);
1321	+	Vector3d tmpComVel(comVel);
1322	+	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1323	+	MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1324	+	MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1325	+	#endif
1326	+
1327	+	com /= totalMass;
1328	+	comVel /= totalMass;
1329	+	}
1330	+
1331	+	/*
1332	+	Return intertia tensor for entire system and angular momentum Vector.
1333	+
1334	+
1335	+	[  Ixx -Ixy  -Ixz ]
1336	+	J =| -Iyx  Iyy  -Iyz |
1337	+	[ -Izx -Iyz   Izz ]
1338	+	*/
1339	+
1340	+	void SimInfo::getInertiaTensor(Mat3x3d &inertiaTensor, Vector3d &angularMomentum){
1341	+
1342	+
1343	+	RealType xx = 0.0;
1344	+	RealType yy = 0.0;
1345	+	RealType zz = 0.0;
1346	+	RealType xy = 0.0;
1347	+	RealType xz = 0.0;
1348	+	RealType yz = 0.0;
1349	+	Vector3d com(0.0);
1350	+	Vector3d comVel(0.0);
1351	+
1352	+	getComAll(com, comVel);
1353	+
1354	+	SimInfo::MoleculeIterator i;
1355	+	Molecule* mol;
1356	+
1357	+	Vector3d thisq(0.0);
1358	+	Vector3d thisv(0.0);
1359	+
1360	+	RealType thisMass = 0.0;
1361	+
1362	+
1363	+
1364	+
1365	+	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1366	+
1367	+	thisq = mol->getCom()-com;
1368	+	thisv = mol->getComVel()-comVel;
1369	+	thisMass = mol->getMass();
1370	+	// Compute moment of intertia coefficients.
1371	+	xx += thisq[0]*thisq[0]*thisMass;
1372	+	yy += thisq[1]*thisq[1]*thisMass;
1373	+	zz += thisq[2]*thisq[2]*thisMass;
1374	+
1375	+	// compute products of intertia
1376	+	xy += thisq[0]*thisq[1]*thisMass;
1377	+	xz += thisq[0]*thisq[2]*thisMass;
1378	+	yz += thisq[1]*thisq[2]*thisMass;
1379	+
1380	+	angularMomentum += cross( thisq, thisv ) * thisMass;
1381	+
1382	+	}
1383	+
1384	+
1385	+	inertiaTensor(0,0) = yy + zz;
1386	+	inertiaTensor(0,1) = -xy;
1387	+	inertiaTensor(0,2) = -xz;
1388	+	inertiaTensor(1,0) = -xy;
1389	+	inertiaTensor(1,1) = xx + zz;
1390	+	inertiaTensor(1,2) = -yz;
1391	+	inertiaTensor(2,0) = -xz;
1392	+	inertiaTensor(2,1) = -yz;
1393	+	inertiaTensor(2,2) = xx + yy;
1394	+
1395	+	#ifdef IS_MPI
1396	+	Mat3x3d tmpI(inertiaTensor);
1397	+	Vector3d tmpAngMom;
1398	+	MPI_Allreduce(tmpI.getArrayPointer(), inertiaTensor.getArrayPointer(),9,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1399	+	MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1400	+	#endif
1401	+
1402	+	return;
1403	+	}
1404	+
1405	+	//Returns the angular momentum of the system
1406	+	Vector3d SimInfo::getAngularMomentum(){
1407	+
1408	+	Vector3d com(0.0);
1409	+	Vector3d comVel(0.0);
1410	+	Vector3d angularMomentum(0.0);
1411	+
1412	+	getComAll(com,comVel);
1413	+
1414	+	SimInfo::MoleculeIterator i;
1415	+	Molecule* mol;
1416	+
1417	+	Vector3d thisr(0.0);
1418	+	Vector3d thisp(0.0);
1419	+
1420	+	RealType thisMass;
1421	+
1422	+	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1423	+	thisMass = mol->getMass();
1424	+	thisr = mol->getCom()-com;
1425	+	thisp = (mol->getComVel()-comVel)*thisMass;
1426	+
1427	+	angularMomentum += cross( thisr, thisp );
1428	+
1429	+	}
1430	+
1431	+	#ifdef IS_MPI
1432	+	Vector3d tmpAngMom;
1433	+	MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1434	+	#endif
1435	+
1436	+	return angularMomentum;
1437	+	}
1438	+
1439	+
1440		}//end namespace oopse
1441

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