[ViewVC] Diff of: OpenMD/branches/development/src/brains/SimInfo.cpp

Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 328 by tim, Sun Feb 13 20:36:24 2005 UTC vs.
Revision 691 by chrisfen, Wed Oct 19 19:24:40 2005 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 52 \| Line 52
52		#include "brains/SimInfo.hpp"
53		#include "math/Vector3.hpp"
54		#include "primitives/Molecule.hpp"
55	+	#include "UseTheForce/fCutoffPolicy.h"
56	+	#include "UseTheForce/DarkSide/fElectrostaticSummationMethod.h"
57		#include "UseTheForce/doForces_interface.h"
58	+	#include "UseTheForce/DarkSide/electrostatic_interface.h"
59		#include "UseTheForce/notifyCutoffs_interface.h"
60		#include "utils/MemoryUtils.hpp"
61		#include "utils/simError.h"
#	Line 65 \| Line 68 \| namespace oopse {
68
69		namespace oopse {
70
71	<	SimInfo::SimInfo(std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs,
72	<	ForceField* ff, Globals* simParams) :
73	<	forceField_(ff), simParams_(simParams),
74	<	ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
75	<	nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
76	<	nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
77	<	nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0),
78	<	nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0),
79	<	sman_(NULL), fortranInitialized_(false), selectMan_(NULL) {
71	>	SimInfo::SimInfo(MakeStamps* stamps, std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs,
72	>	ForceField* ff, Globals* simParams) :
73	>	stamps_(stamps), forceField_(ff), simParams_(simParams),
74	>	ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
75	>	nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
76	>	nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
77	>	nAtoms_(0), nBonds_(0), nBends_(0), nTorsions_(0), nRigidBodies_(0),
78	>	nIntegrableObjects_(0), nCutoffGroups_(0), nConstraints_(0),
79	>	sman_(NULL), fortranInitialized_(false) {
80
81
82	<	std::vector<std::pair<MoleculeStamp*, int> >::iterator i;
83	<	MoleculeStamp* molStamp;
84	<	int nMolWithSameStamp;
85	<	int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
86	<	int nGroups = 0; //total cutoff groups defined in meta-data file
87	<	CutoffGroupStamp* cgStamp;
88	<	RigidBodyStamp* rbStamp;
89	<	int nRigidAtoms = 0;
82	>	std::vector<std::pair<MoleculeStamp*, int> >::iterator i;
83	>	MoleculeStamp* molStamp;
84	>	int nMolWithSameStamp;
85	>	int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
86	>	int nGroups = 0; //total cutoff groups defined in meta-data file
87	>	CutoffGroupStamp* cgStamp;
88	>	RigidBodyStamp* rbStamp;
89	>	int nRigidAtoms = 0;
90
91	<	for (i = molStampPairs.begin(); i !=molStampPairs.end(); ++i) {
91	>	for (i = molStampPairs.begin(); i !=molStampPairs.end(); ++i) {
92		molStamp = i->first;
93		nMolWithSameStamp = i->second;
94
#	Line 100 \| Line 103 \| *SimInfo::SimInfo(std::vector<std::pair<MoleculeStamp,**
103		int nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
104
105		for (int j=0; j < nCutoffGroupsInStamp; j++) {
106	<	cgStamp = molStamp->getCutoffGroup(j);
107	<	nAtomsInGroups += cgStamp->getNMembers();
106	>	cgStamp = molStamp->getCutoffGroup(j);
107	>	nAtomsInGroups += cgStamp->getNMembers();
108		}
109
110		nGroups += nCutoffGroupsInStamp * nMolWithSameStamp;
111	+
112		nCutoffAtoms += nAtomsInGroups * nMolWithSameStamp;
113
114		//calculate atoms in rigid bodies
#	Line 112 \| Line 116 \| *SimInfo::SimInfo(std::vector<std::pair<MoleculeStamp,**
116		int nRigidBodiesInStamp = molStamp->getNRigidBodies();
117
118		for (int j=0; j < nRigidBodiesInStamp; j++) {
119	<	rbStamp = molStamp->getRigidBody(j);
120	<	nAtomsInRigidBodies += rbStamp->getNMembers();
119	>	rbStamp = molStamp->getRigidBody(j);
120	>	nAtomsInRigidBodies += rbStamp->getNMembers();
121		}
122
123		nGlobalRigidBodies_ += nRigidBodiesInStamp * nMolWithSameStamp;
124		nRigidAtoms += nAtomsInRigidBodies * nMolWithSameStamp;
125
126	<	}
126	>	}
127
128	<	//every free atom (atom does not belong to cutoff groups) is a cutoff group
129	<	//therefore the total number of cutoff groups in the system is equal to
130	<	//the total number of atoms minus number of atoms belong to cutoff group defined in meta-data
131	<	//file plus the number of cutoff groups defined in meta-data file
132	<	nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
128	>	//every free atom (atom does not belong to cutoff groups) is a cutoff
129	>	//group therefore the total number of cutoff groups in the system is
130	>	//equal to the total number of atoms minus number of atoms belong to
131	>	//cutoff group defined in meta-data file plus the number of cutoff
132	>	//groups defined in meta-data file
133	>	nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
134
135	<	//every free atom (atom does not belong to rigid bodies) is an integrable object
136	<	//therefore the total number of integrable objects in the system is equal to
137	<	//the total number of atoms minus number of atoms belong to rigid body defined in meta-data
138	<	//file plus the number of rigid bodies defined in meta-data file
139	<	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms + nGlobalRigidBodies_;
135	>	//every free atom (atom does not belong to rigid bodies) is an
136	>	//integrable object therefore the total number of integrable objects
137	>	//in the system is equal to the total number of atoms minus number of
138	>	//atoms belong to rigid body defined in meta-data file plus the number
139	>	//of rigid bodies defined in meta-data file
140	>	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms
141	>	+ nGlobalRigidBodies_;
142	>
143	>	nGlobalMols_ = molStampIds_.size();
144
136	–	nGlobalMols_ = molStampIds_.size();
137	–
145		#ifdef IS_MPI
146	<	molToProcMap_.resize(nGlobalMols_);
146	>	molToProcMap_.resize(nGlobalMols_);
147		#endif
148
149	<	selectMan_ = new SelectionManager(this);
143	<	selectMan_->selectAll();
144	<	}
149	>	}
150
151	<	SimInfo::~SimInfo() {
152	<	//MemoryUtils::deleteVectorOfPointer(molecules_);
153	<
154	<	MemoryUtils::deleteVectorOfPointer(moleculeStamps_);
155	<
151	>	SimInfo::~SimInfo() {
152	>	std::map<int, Molecule*>::iterator i;
153	>	for (i = molecules_.begin(); i != molecules_.end(); ++i) {
154	>	delete i->second;
155	>	}
156	>	molecules_.clear();
157	>
158	>	delete stamps_;
159		delete sman_;
160		delete simParams_;
161		delete forceField_;
162	<	delete selectMan_;
155	<	}
162	>	}
163
164	<	int SimInfo::getNGlobalConstraints() {
164	>	int SimInfo::getNGlobalConstraints() {
165		int nGlobalConstraints;
166		#ifdef IS_MPI
167		MPI_Allreduce(&nConstraints_, &nGlobalConstraints, 1, MPI_INT, MPI_SUM,
#	Line 163 \| Line 170 \| int SimInfo::getNGlobalConstraints() {
170		nGlobalConstraints = nConstraints_;
171		#endif
172		return nGlobalConstraints;
173	<	}
173	>	}
174
175	<	bool SimInfo::addMolecule(Molecule* mol) {
175	>	bool SimInfo::addMolecule(Molecule* mol) {
176		MoleculeIterator i;
177
178		i = molecules_.find(mol->getGlobalIndex());
179		if (i == molecules_.end() ) {
180
181	<	molecules_.insert(std::make_pair(mol->getGlobalIndex(), mol));
181	>	molecules_.insert(std::make_pair(mol->getGlobalIndex(), mol));
182
183	<	nAtoms_ += mol->getNAtoms();
184	<	nBonds_ += mol->getNBonds();
185	<	nBends_ += mol->getNBends();
186	<	nTorsions_ += mol->getNTorsions();
187	<	nRigidBodies_ += mol->getNRigidBodies();
188	<	nIntegrableObjects_ += mol->getNIntegrableObjects();
189	<	nCutoffGroups_ += mol->getNCutoffGroups();
190	<	nConstraints_ += mol->getNConstraintPairs();
183	>	nAtoms_ += mol->getNAtoms();
184	>	nBonds_ += mol->getNBonds();
185	>	nBends_ += mol->getNBends();
186	>	nTorsions_ += mol->getNTorsions();
187	>	nRigidBodies_ += mol->getNRigidBodies();
188	>	nIntegrableObjects_ += mol->getNIntegrableObjects();
189	>	nCutoffGroups_ += mol->getNCutoffGroups();
190	>	nConstraints_ += mol->getNConstraintPairs();
191
192	<	addExcludePairs(mol);
192	>	addExcludePairs(mol);
193
194	<	return true;
194	>	return true;
195		} else {
196	<	return false;
196	>	return false;
197		}
198	<	}
198	>	}
199
200	<	bool SimInfo::removeMolecule(Molecule* mol) {
200	>	bool SimInfo::removeMolecule(Molecule* mol) {
201		MoleculeIterator i;
202		i = molecules_.find(mol->getGlobalIndex());
203
204		if (i != molecules_.end() ) {
205
206	<	assert(mol == i->second);
206	>	assert(mol == i->second);
207
208	<	nAtoms_ -= mol->getNAtoms();
209	<	nBonds_ -= mol->getNBonds();
210	<	nBends_ -= mol->getNBends();
211	<	nTorsions_ -= mol->getNTorsions();
212	<	nRigidBodies_ -= mol->getNRigidBodies();
213	<	nIntegrableObjects_ -= mol->getNIntegrableObjects();
214	<	nCutoffGroups_ -= mol->getNCutoffGroups();
215	<	nConstraints_ -= mol->getNConstraintPairs();
208	>	nAtoms_ -= mol->getNAtoms();
209	>	nBonds_ -= mol->getNBonds();
210	>	nBends_ -= mol->getNBends();
211	>	nTorsions_ -= mol->getNTorsions();
212	>	nRigidBodies_ -= mol->getNRigidBodies();
213	>	nIntegrableObjects_ -= mol->getNIntegrableObjects();
214	>	nCutoffGroups_ -= mol->getNCutoffGroups();
215	>	nConstraints_ -= mol->getNConstraintPairs();
216
217	<	removeExcludePairs(mol);
218	<	molecules_.erase(mol->getGlobalIndex());
217	>	removeExcludePairs(mol);
218	>	molecules_.erase(mol->getGlobalIndex());
219
220	<	delete mol;
220	>	delete mol;
221
222	<	return true;
222	>	return true;
223		} else {
224	<	return false;
224	>	return false;
225		}
226
227
228	<	}
228	>	}
229
230
231	<	Molecule* SimInfo::beginMolecule(MoleculeIterator& i) {
231	>	Molecule* SimInfo::beginMolecule(MoleculeIterator& i) {
232		i = molecules_.begin();
233		return i == molecules_.end() ? NULL : i->second;
234	<	}
234	>	}
235
236	<	Molecule* SimInfo::nextMolecule(MoleculeIterator& i) {
236	>	Molecule* SimInfo::nextMolecule(MoleculeIterator& i) {
237		++i;
238		return i == molecules_.end() ? NULL : i->second;
239	<	}
239	>	}
240
241
242	<	void SimInfo::calcNdf() {
242	>	void SimInfo::calcNdf() {
243		int ndf_local;
244		MoleculeIterator i;
245		std::vector<StuntDouble*>::iterator j;
#	Line 242 \| Line 249 \| void SimInfo::calcNdf() {
249		ndf_local = 0;
250
251		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
252	<	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
253	<	integrableObject = mol->nextIntegrableObject(j)) {
252	>	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
253	>	integrableObject = mol->nextIntegrableObject(j)) {
254
255	<	ndf_local += 3;
255	>	ndf_local += 3;
256
257	<	if (integrableObject->isDirectional()) {
258	<	if (integrableObject->isLinear()) {
259	<	ndf_local += 2;
260	<	} else {
261	<	ndf_local += 3;
262	<	}
263	<	}
257	>	if (integrableObject->isDirectional()) {
258	>	if (integrableObject->isLinear()) {
259	>	ndf_local += 2;
260	>	} else {
261	>	ndf_local += 3;
262	>	}
263	>	}
264
265	<	}//end for (integrableObject)
265	>	}//end for (integrableObject)
266		}// end for (mol)
267
268		// n_constraints is local, so subtract them on each processor
#	Line 271 \| Line 278 \| void SimInfo::calcNdf() {
278		// entire system:
279		ndf_ = ndf_ - 3 - nZconstraint_;
280
281	<	}
281	>	}
282
283	<	void SimInfo::calcNdfRaw() {
283	>	void SimInfo::calcNdfRaw() {
284		int ndfRaw_local;
285
286		MoleculeIterator i;
#	Line 285 \| Line 292 \| void SimInfo::calcNdfRaw() {
292		ndfRaw_local = 0;
293
294		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
295	<	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
296	<	integrableObject = mol->nextIntegrableObject(j)) {
295	>	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
296	>	integrableObject = mol->nextIntegrableObject(j)) {
297
298	<	ndfRaw_local += 3;
298	>	ndfRaw_local += 3;
299
300	<	if (integrableObject->isDirectional()) {
301	<	if (integrableObject->isLinear()) {
302	<	ndfRaw_local += 2;
303	<	} else {
304	<	ndfRaw_local += 3;
305	<	}
306	<	}
300	>	if (integrableObject->isDirectional()) {
301	>	if (integrableObject->isLinear()) {
302	>	ndfRaw_local += 2;
303	>	} else {
304	>	ndfRaw_local += 3;
305	>	}
306	>	}
307
308	<	}
308	>	}
309		}
310
311		#ifdef IS_MPI
#	Line 306 \| Line 313 \| void SimInfo::calcNdfRaw() {
313		#else
314		ndfRaw_ = ndfRaw_local;
315		#endif
316	<	}
316	>	}
317
318	<	void SimInfo::calcNdfTrans() {
318	>	void SimInfo::calcNdfTrans() {
319		int ndfTrans_local;
320
321		ndfTrans_local = 3 * nIntegrableObjects_ - nConstraints_;
#	Line 322 \| Line 329 \| void SimInfo::calcNdfTrans() {
329
330		ndfTrans_ = ndfTrans_ - 3 - nZconstraint_;
331
332	<	}
332	>	}
333
334	<	void SimInfo::addExcludePairs(Molecule* mol) {
334	>	void SimInfo::addExcludePairs(Molecule* mol) {
335		std::vector<Bond*>::iterator bondIter;
336		std::vector<Bend*>::iterator bendIter;
337		std::vector<Torsion*>::iterator torsionIter;
#	Line 337 \| Line 344 \| *void SimInfo::addExcludePairs(Molecule mol) {**
344		int d;
345
346		for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
347	<	a = bond->getAtomA()->getGlobalIndex();
348	<	b = bond->getAtomB()->getGlobalIndex();
349	<	exclude_.addPair(a, b);
347	>	a = bond->getAtomA()->getGlobalIndex();
348	>	b = bond->getAtomB()->getGlobalIndex();
349	>	exclude_.addPair(a, b);
350		}
351
352		for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
353	<	a = bend->getAtomA()->getGlobalIndex();
354	<	b = bend->getAtomB()->getGlobalIndex();
355	<	c = bend->getAtomC()->getGlobalIndex();
353	>	a = bend->getAtomA()->getGlobalIndex();
354	>	b = bend->getAtomB()->getGlobalIndex();
355	>	c = bend->getAtomC()->getGlobalIndex();
356
357	<	exclude_.addPair(a, b);
358	<	exclude_.addPair(a, c);
359	<	exclude_.addPair(b, c);
357	>	exclude_.addPair(a, b);
358	>	exclude_.addPair(a, c);
359	>	exclude_.addPair(b, c);
360		}
361
362		for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
363	<	a = torsion->getAtomA()->getGlobalIndex();
364	<	b = torsion->getAtomB()->getGlobalIndex();
365	<	c = torsion->getAtomC()->getGlobalIndex();
366	<	d = torsion->getAtomD()->getGlobalIndex();
363	>	a = torsion->getAtomA()->getGlobalIndex();
364	>	b = torsion->getAtomB()->getGlobalIndex();
365	>	c = torsion->getAtomC()->getGlobalIndex();
366	>	d = torsion->getAtomD()->getGlobalIndex();
367
368	<	exclude_.addPair(a, b);
369	<	exclude_.addPair(a, c);
370	<	exclude_.addPair(a, d);
371	<	exclude_.addPair(b, c);
372	<	exclude_.addPair(b, d);
373	<	exclude_.addPair(c, d);
368	>	exclude_.addPair(a, b);
369	>	exclude_.addPair(a, c);
370	>	exclude_.addPair(a, d);
371	>	exclude_.addPair(b, c);
372	>	exclude_.addPair(b, d);
373	>	exclude_.addPair(c, d);
374		}
375
376	<
377	<	}
376	>	Molecule::RigidBodyIterator rbIter;
377	>	RigidBody* rb;
378	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
379	>	std::vector<Atom*> atoms = rb->getAtoms();
380	>	for (int i = 0; i < atoms.size() -1 ; ++i) {
381	>	for (int j = i + 1; j < atoms.size(); ++j) {
382	>	a = atoms[i]->getGlobalIndex();
383	>	b = atoms[j]->getGlobalIndex();
384	>	exclude_.addPair(a, b);
385	>	}
386	>	}
387	>	}
388
389	<	void SimInfo::removeExcludePairs(Molecule* mol) {
389	>	}
390	>
391	>	void SimInfo::removeExcludePairs(Molecule* mol) {
392		std::vector<Bond*>::iterator bondIter;
393		std::vector<Bend*>::iterator bendIter;
394		std::vector<Torsion*>::iterator torsionIter;
#	Line 382 \| Line 401 \| *void SimInfo::removeExcludePairs(Molecule mol) {**
401		int d;
402
403		for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
404	<	a = bond->getAtomA()->getGlobalIndex();
405	<	b = bond->getAtomB()->getGlobalIndex();
406	<	exclude_.removePair(a, b);
404	>	a = bond->getAtomA()->getGlobalIndex();
405	>	b = bond->getAtomB()->getGlobalIndex();
406	>	exclude_.removePair(a, b);
407		}
408
409		for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
410	<	a = bend->getAtomA()->getGlobalIndex();
411	<	b = bend->getAtomB()->getGlobalIndex();
412	<	c = bend->getAtomC()->getGlobalIndex();
410	>	a = bend->getAtomA()->getGlobalIndex();
411	>	b = bend->getAtomB()->getGlobalIndex();
412	>	c = bend->getAtomC()->getGlobalIndex();
413
414	<	exclude_.removePair(a, b);
415	<	exclude_.removePair(a, c);
416	<	exclude_.removePair(b, c);
414	>	exclude_.removePair(a, b);
415	>	exclude_.removePair(a, c);
416	>	exclude_.removePair(b, c);
417		}
418
419		for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
420	<	a = torsion->getAtomA()->getGlobalIndex();
421	<	b = torsion->getAtomB()->getGlobalIndex();
422	<	c = torsion->getAtomC()->getGlobalIndex();
423	<	d = torsion->getAtomD()->getGlobalIndex();
420	>	a = torsion->getAtomA()->getGlobalIndex();
421	>	b = torsion->getAtomB()->getGlobalIndex();
422	>	c = torsion->getAtomC()->getGlobalIndex();
423	>	d = torsion->getAtomD()->getGlobalIndex();
424
425	<	exclude_.removePair(a, b);
426	<	exclude_.removePair(a, c);
427	<	exclude_.removePair(a, d);
428	<	exclude_.removePair(b, c);
429	<	exclude_.removePair(b, d);
430	<	exclude_.removePair(c, d);
425	>	exclude_.removePair(a, b);
426	>	exclude_.removePair(a, c);
427	>	exclude_.removePair(a, d);
428	>	exclude_.removePair(b, c);
429	>	exclude_.removePair(b, d);
430	>	exclude_.removePair(c, d);
431		}
432
433	<	}
433	>	Molecule::RigidBodyIterator rbIter;
434	>	RigidBody* rb;
435	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
436	>	std::vector<Atom*> atoms = rb->getAtoms();
437	>	for (int i = 0; i < atoms.size() -1 ; ++i) {
438	>	for (int j = i + 1; j < atoms.size(); ++j) {
439	>	a = atoms[i]->getGlobalIndex();
440	>	b = atoms[j]->getGlobalIndex();
441	>	exclude_.removePair(a, b);
442	>	}
443	>	}
444	>	}
445
446	+	}
447
448	<	void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) {
448	>
449	>	void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) {
450		int curStampId;
451
452		//index from 0
#	Line 422 \| Line 454 \| *void SimInfo::addMoleculeStamp(MoleculeStamp molStamp**
454
455		moleculeStamps_.push_back(molStamp);
456		molStampIds_.insert(molStampIds_.end(), nmol, curStampId);
457	<	}
457	>	}
458
459	<	void SimInfo::update() {
459	>	void SimInfo::update() {
460
461		setupSimType();
462
#	Line 437 \| Line 469 \| void SimInfo::update() {
469		//setup fortran force field
470		/** @deprecate */
471		int isError = 0;
472	<	initFortranFF( &fInfo_.SIM_uses_RF , &isError );
472	>
473	>	setupElectrostaticSummationMethod( isError );
474	>
475		if(isError){
476	<	sprintf( painCave.errMsg,
477	<	"ForceField error: There was an error initializing the forceField in fortran.\n" );
478	<	painCave.isFatal = 1;
479	<	simError();
476	>	sprintf( painCave.errMsg,
477	>	"ForceField error: There was an error initializing the forceField in fortran.\n" );
478	>	painCave.isFatal = 1;
479	>	simError();
480		}
481
482
#	Line 453 \| Line 487 \| void SimInfo::update() {
487		calcNdfTrans();
488
489		fortranInitialized_ = true;
490	<	}
490	>	}
491
492	<	std::set<AtomType*> SimInfo::getUniqueAtomTypes() {
492	>	std::set<AtomType*> SimInfo::getUniqueAtomTypes() {
493		SimInfo::MoleculeIterator mi;
494		Molecule* mol;
495		Molecule::AtomIterator ai;
#	Line 464 \| Line 498 \| *std::set<AtomType> SimInfo::getUniqueAtomTypes() {**
498
499		for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
500
501	<	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
502	<	atomTypes.insert(atom->getAtomType());
503	<	}
501	>	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
502	>	atomTypes.insert(atom->getAtomType());
503	>	}
504
505		}
506
507		return atomTypes;
508	<	}
508	>	}
509
510	<	void SimInfo::setupSimType() {
510	>	void SimInfo::setupSimType() {
511		std::set<AtomType*>::iterator i;
512		std::set<AtomType*> atomTypes;
513		atomTypes = getUniqueAtomTypes();
#	Line 486 \| Line 520 \| void SimInfo::setupSimType() {
520		int useDipole = 0;
521		int useGayBerne = 0;
522		int useSticky = 0;
523	+	int useStickyPower = 0;
524		int useShape = 0;
525		int useFLARB = 0; //it is not in AtomType yet
526		int useDirectionalAtom = 0;
527		int useElectrostatics = 0;
528		//usePBC and useRF are from simParams
529	<	int usePBC = simParams_->getPBC();
530	<	int useRF = simParams_->getUseRF();
529	>	int usePBC = simParams_->getUsePeriodicBoundaryConditions();
530	>	int useRF;
531	>	std::string myMethod;
532
533	+	// set the useRF logical
534	+	useRF = 0;
535	+
536	+
537	+	if (simParams_->haveElectrostaticSummationMethod()) {
538	+	std::string myMethod = simParams_->getElectrostaticSummationMethod();
539	+	toUpper(myMethod);
540	+	if (myMethod == "REACTION_FIELD") {
541	+	useRF=1;
542	+	}
543	+	}
544	+
545		//loop over all of the atom types
546		for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
547	<	useLennardJones \|= (*i)->isLennardJones();
548	<	useElectrostatic \|= (*i)->isElectrostatic();
549	<	useEAM \|= (*i)->isEAM();
550	<	useCharge \|= (*i)->isCharge();
551	<	useDirectional \|= (*i)->isDirectional();
552	<	useDipole \|= (*i)->isDipole();
553	<	useGayBerne \|= (*i)->isGayBerne();
554	<	useSticky \|= (*i)->isSticky();
555	<	useShape \|= (*i)->isShape();
547	>	useLennardJones \|= (*i)->isLennardJones();
548	>	useElectrostatic \|= (*i)->isElectrostatic();
549	>	useEAM \|= (*i)->isEAM();
550	>	useCharge \|= (*i)->isCharge();
551	>	useDirectional \|= (*i)->isDirectional();
552	>	useDipole \|= (*i)->isDipole();
553	>	useGayBerne \|= (*i)->isGayBerne();
554	>	useSticky \|= (*i)->isSticky();
555	>	useStickyPower \|= (*i)->isStickyPower();
556	>	useShape \|= (*i)->isShape();
557		}
558
559	<	if (useSticky \|\| useDipole \|\| useGayBerne \|\| useShape) {
560	<	useDirectionalAtom = 1;
559	>	if (useSticky \|\| useStickyPower \|\| useDipole \|\| useGayBerne \|\| useShape) {
560	>	useDirectionalAtom = 1;
561		}
562
563		if (useCharge \|\| useDipole) {
564	<	useElectrostatics = 1;
564	>	useElectrostatics = 1;
565		}
566
567		#ifdef IS_MPI
#	Line 539 \| Line 588 \| void SimInfo::setupSimType() {
588		temp = useSticky;
589		MPI_Allreduce(&temp, &useSticky, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
590
591	+	temp = useStickyPower;
592	+	MPI_Allreduce(&temp, &useStickyPower, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
593	+
594		temp = useGayBerne;
595		MPI_Allreduce(&temp, &useGayBerne, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
596
#	Line 553 \| Line 605 \| void SimInfo::setupSimType() {
605
606		temp = useRF;
607		MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
608	<
608	>
609		#endif
610
611		fInfo_.SIM_uses_PBC = usePBC;
#	Line 563 \| Line 615 \| void SimInfo::setupSimType() {
615		fInfo_.SIM_uses_Charges = useCharge;
616		fInfo_.SIM_uses_Dipoles = useDipole;
617		fInfo_.SIM_uses_Sticky = useSticky;
618	+	fInfo_.SIM_uses_StickyPower = useStickyPower;
619		fInfo_.SIM_uses_GayBerne = useGayBerne;
620		fInfo_.SIM_uses_EAM = useEAM;
621		fInfo_.SIM_uses_Shapes = useShape;
622		fInfo_.SIM_uses_FLARB = useFLARB;
623		fInfo_.SIM_uses_RF = useRF;
624
625	<	if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) {
626	<
627	<	if (simParams_->haveDielectric()) {
628	<	fInfo_.dielect = simParams_->getDielectric();
629	<	} else {
630	<	sprintf(painCave.errMsg,
631	<	"SimSetup Error: No Dielectric constant was set.\n"
632	<	"\tYou are trying to use Reaction Field without"
633	<	"\tsetting a dielectric constant!\n");
634	<	painCave.isFatal = 1;
635	<	simError();
636	<	}
584	<
585	<	} else {
586	<	fInfo_.dielect = 0.0;
625	>	if( myMethod == "REACTION_FIELD") {
626	>
627	>	if (simParams_->haveDielectric()) {
628	>	fInfo_.dielect = simParams_->getDielectric();
629	>	} else {
630	>	sprintf(painCave.errMsg,
631	>	"SimSetup Error: No Dielectric constant was set.\n"
632	>	"\tYou are trying to use Reaction Field without"
633	>	"\tsetting a dielectric constant!\n");
634	>	painCave.isFatal = 1;
635	>	simError();
636	>	}
637		}
638	+	}
639
640	<	}
590	<
591	<	void SimInfo::setupFortranSim() {
640	>	void SimInfo::setupFortranSim() {
641		int isError;
642		int nExclude;
643		std::vector<int> fortranGlobalGroupMembership;
#	Line 598 \| Line 647 \| void SimInfo::setupFortranSim() {
647
648		//globalGroupMembership_ is filled by SimCreator
649		for (int i = 0; i < nGlobalAtoms_; i++) {
650	<	fortranGlobalGroupMembership.push_back(globalGroupMembership_[i] + 1);
650	>	fortranGlobalGroupMembership.push_back(globalGroupMembership_[i] + 1);
651		}
652
653		//calculate mass ratio of cutoff group
#	Line 615 \| Line 664 \| void SimInfo::setupFortranSim() {
664		mfact.reserve(getNCutoffGroups());
665
666		for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
667	<	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
667	>	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
668
669	<	totalMass = cg->getMass();
670	<	for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
671	<	mfact.push_back(atom->getMass()/totalMass);
672	<	}
669	>	totalMass = cg->getMass();
670	>	for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
671	>	// Check for massless groups - set mfact to 1 if true
672	>	if (totalMass != 0)
673	>	mfact.push_back(atom->getMass()/totalMass);
674	>	else
675	>	mfact.push_back( 1.0 );
676	>	}
677
678	<	}
678	>	}
679		}
680
681		//fill ident array of local atoms (it is actually ident of AtomType, it is so confusing !!!)
#	Line 632 \| Line 685 \| void SimInfo::setupFortranSim() {
685		identArray.reserve(getNAtoms());
686
687		for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
688	<	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
689	<	identArray.push_back(atom->getIdent());
690	<	}
688	>	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
689	>	identArray.push_back(atom->getIdent());
690	>	}
691		}
692
693		//fill molMembershipArray
694		//molMembershipArray is filled by SimCreator
695		std::vector<int> molMembershipArray(nGlobalAtoms_);
696		for (int i = 0; i < nGlobalAtoms_; i++) {
697	<	molMembershipArray[i] = globalMolMembership_[i] + 1;
697	>	molMembershipArray[i] = globalMolMembership_[i] + 1;
698		}
699
700		//setup fortran simulation
648	–	//gloalExcludes and molMembershipArray should go away (They are never used)
649	–	//why the hell fortran need to know molecule?
650	–	//OOPSE = Object-Obfuscated Parallel Simulation Engine
701		int nGlobalExcludes = 0;
702		int* globalExcludes = NULL;
703		int* excludeList = exclude_.getExcludeList();
704		setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0], &nExclude, excludeList ,
705	<	&nGlobalExcludes, globalExcludes, &molMembershipArray[0],
706	<	&mfact[0], &nCutoffGroups_, &fortranGlobalGroupMembership[0], &isError);
705	>	&nGlobalExcludes, globalExcludes, &molMembershipArray[0],
706	>	&mfact[0], &nCutoffGroups_, &fortranGlobalGroupMembership[0], &isError);
707
708		if( isError ){
709
710	<	sprintf( painCave.errMsg,
711	<	"There was an error setting the simulation information in fortran.\n" );
712	<	painCave.isFatal = 1;
713	<	painCave.severity = OOPSE_ERROR;
714	<	simError();
710	>	sprintf( painCave.errMsg,
711	>	"There was an error setting the simulation information in fortran.\n" );
712	>	painCave.isFatal = 1;
713	>	painCave.severity = OOPSE_ERROR;
714	>	simError();
715		}
716
717		#ifdef IS_MPI
718		sprintf( checkPointMsg,
719	<	"succesfully sent the simulation information to fortran.\n");
719	>	"succesfully sent the simulation information to fortran.\n");
720		MPIcheckPoint();
721		#endif // is_mpi
722	<	}
722	>	}
723
724
725		#ifdef IS_MPI
726	<	void SimInfo::setupFortranParallel() {
726	>	void SimInfo::setupFortranParallel() {
727
728		//SimInfo is responsible for creating localToGlobalAtomIndex and localToGlobalGroupIndex
729		std::vector<int> localToGlobalAtomIndex(getNAtoms(), 0);
#	Line 689 \| Line 739 \| void SimInfo::setupFortranParallel() {
739
740		for (mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
741
742	<	//local index(index in DataStorge) of atom is important
743	<	for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
744	<	localToGlobalAtomIndex[atom->getLocalIndex()] = atom->getGlobalIndex() + 1;
745	<	}
742	>	//local index(index in DataStorge) of atom is important
743	>	for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
744	>	localToGlobalAtomIndex[atom->getLocalIndex()] = atom->getGlobalIndex() + 1;
745	>	}
746
747	<	//local index of cutoff group is trivial, it only depends on the order of travesing
748	<	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
749	<	localToGlobalCutoffGroupIndex.push_back(cg->getGlobalIndex() + 1);
750	<	}
747	>	//local index of cutoff group is trivial, it only depends on the order of travesing
748	>	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
749	>	localToGlobalCutoffGroupIndex.push_back(cg->getGlobalIndex() + 1);
750	>	}
751
752		}
753
#	Line 717 \| Line 767 \| void SimInfo::setupFortranParallel() {
767		&localToGlobalCutoffGroupIndex[0], &isError);
768
769		if (isError) {
770	<	sprintf(painCave.errMsg,
771	<	"mpiRefresh errror: fortran didn't like something we gave it.\n");
772	<	painCave.isFatal = 1;
773	<	simError();
770	>	sprintf(painCave.errMsg,
771	>	"mpiRefresh errror: fortran didn't like something we gave it.\n");
772	>	painCave.isFatal = 1;
773	>	simError();
774		}
775
776		sprintf(checkPointMsg, " mpiRefresh successful.\n");
777		MPIcheckPoint();
778
779
780	<	}
780	>	}
781
782		#endif
783
784	<	double SimInfo::calcMaxCutoffRadius() {
784	>	double SimInfo::calcMaxCutoffRadius() {
785
786
787		std::set<AtomType*> atomTypes;
#	Line 743 \| Line 793 \| double SimInfo::calcMaxCutoffRadius() {
793
794		//query the max cutoff radius among these atom types
795		for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
796	<	cutoffRadius.push_back(forceField_->getRcutFromAtomType(*i));
796	>	cutoffRadius.push_back(forceField_->getRcutFromAtomType(*i));
797		}
798
799		double maxCutoffRadius = *(std::max_element(cutoffRadius.begin(), cutoffRadius.end()));
#	Line 752 \| Line 802 \| double SimInfo::calcMaxCutoffRadius() {
802		#endif
803
804		return maxCutoffRadius;
805	<	}
805	>	}
806
807	<	void SimInfo::getCutoff(double& rcut, double& rsw) {
807	>	void SimInfo::getCutoff(double& rcut, double& rsw) {
808
809		if (fInfo_.SIM_uses_Charges \| fInfo_.SIM_uses_Dipoles \| fInfo_.SIM_uses_RF) {
810
811	<	if (!simParams_->haveRcut()){
812	<	sprintf(painCave.errMsg,
811	>	if (!simParams_->haveCutoffRadius()){
812	>	sprintf(painCave.errMsg,
813		"SimCreator Warning: No value was set for the cutoffRadius.\n"
814		"\tOOPSE will use a default value of 15.0 angstroms"
815		"\tfor the cutoffRadius.\n");
816	<	painCave.isFatal = 0;
817	<	simError();
818	<	rcut = 15.0;
819	<	} else{
820	<	rcut = simParams_->getRcut();
821	<	}
816	>	painCave.isFatal = 0;
817	>	simError();
818	>	rcut = 15.0;
819	>	} else{
820	>	rcut = simParams_->getCutoffRadius();
821	>	}
822
823	<	if (!simParams_->haveRsw()){
824	<	sprintf(painCave.errMsg,
823	>	if (!simParams_->haveSwitchingRadius()){
824	>	sprintf(painCave.errMsg,
825		"SimCreator Warning: No value was set for switchingRadius.\n"
826		"\tOOPSE will use a default value of\n"
827		"\t0.95 * cutoffRadius for the switchingRadius\n");
828	<	painCave.isFatal = 0;
829	<	simError();
830	<	rsw = 0.95 * rcut;
831	<	} else{
832	<	rsw = simParams_->getRsw();
833	<	}
828	>	painCave.isFatal = 0;
829	>	simError();
830	>	rsw = 0.95 * rcut;
831	>	} else{
832	>	rsw = simParams_->getSwitchingRadius();
833	>	}
834
835		} else {
836	<	// if charge, dipole or reaction field is not used and the cutofff radius is not specified in
837	<	//meta-data file, the maximum cutoff radius calculated from forcefiled will be used
836	>	// if charge, dipole or reaction field is not used and the cutofff radius is not specified in
837	>	//meta-data file, the maximum cutoff radius calculated from forcefiled will be used
838
839	<	if (simParams_->haveRcut()) {
840	<	rcut = simParams_->getRcut();
841	<	} else {
842	<	//set cutoff radius to the maximum cutoff radius based on atom types in the whole system
843	<	rcut = calcMaxCutoffRadius();
844	<	}
839	>	if (simParams_->haveCutoffRadius()) {
840	>	rcut = simParams_->getCutoffRadius();
841	>	} else {
842	>	//set cutoff radius to the maximum cutoff radius based on atom types in the whole system
843	>	rcut = calcMaxCutoffRadius();
844	>	}
845
846	<	if (simParams_->haveRsw()) {
847	<	rsw = simParams_->getRsw();
848	<	} else {
849	<	rsw = rcut;
850	<	}
846	>	if (simParams_->haveSwitchingRadius()) {
847	>	rsw = simParams_->getSwitchingRadius();
848	>	} else {
849	>	rsw = rcut;
850	>	}
851
852		}
853	<	}
853	>	}
854
855	<	void SimInfo::setupCutoff() {
855	>	void SimInfo::setupCutoff() {
856		getCutoff(rcut_, rsw_);
857		double rnblist = rcut_ + 1; // skin of neighbor list
858
859		//Pass these cutoff radius etc. to fortran. This function should be called once and only once
860	<	notifyFortranCutoffs(&rcut_, &rsw_, &rnblist);
861	<	}
860	>
861	>	int cp = TRADITIONAL_CUTOFF_POLICY;
862	>	if (simParams_->haveCutoffPolicy()) {
863	>	std::string myPolicy = simParams_->getCutoffPolicy();
864	>	toUpper(myPolicy);
865	>	if (myPolicy == "MIX") {
866	>	cp = MIX_CUTOFF_POLICY;
867	>	} else {
868	>	if (myPolicy == "MAX") {
869	>	cp = MAX_CUTOFF_POLICY;
870	>	} else {
871	>	if (myPolicy == "TRADITIONAL") {
872	>	cp = TRADITIONAL_CUTOFF_POLICY;
873	>	} else {
874	>	// throw error
875	>	sprintf( painCave.errMsg,
876	>	"SimInfo error: Unknown cutoffPolicy. (Input file specified %s .)\n\tcutoffPolicy must be one of: \"Mix\", \"Max\", or \"Traditional\".", myPolicy.c_str() );
877	>	painCave.isFatal = 1;
878	>	simError();
879	>	}
880	>	}
881	>	}
882	>	}
883
884	<	void SimInfo::addProperty(GenericData* genData) {
884	>
885	>	if (simParams_->haveSkinThickness()) {
886	>	double skinThickness = simParams_->getSkinThickness();
887	>	}
888	>
889	>	notifyFortranCutoffs(&rcut_, &rsw_, &rnblist, &cp);
890	>	// also send cutoff notification to electrostatics
891	>	setElectrostaticCutoffRadius(&rcut_, &rsw_);
892	>	}
893	>
894	>	void SimInfo::setupElectrostaticSummationMethod( int isError ) {
895	>
896	>	int errorOut;
897	>	int esm = NONE;
898	>	double alphaVal;
899	>	double dielectric;
900	>
901	>	errorOut = isError;
902	>	alphaVal = simParams_->getDampingAlpha();
903	>	dielectric = simParams_->getDielectric();
904	>
905	>	if (simParams_->haveElectrostaticSummationMethod()) {
906	>	std::string myMethod = simParams_->getElectrostaticSummationMethod();
907	>	toUpper(myMethod);
908	>	if (myMethod == "NONE") {
909	>	esm = NONE;
910	>	} else {
911	>	if (myMethod == "UNDAMPED_WOLF") {
912	>	esm = UNDAMPED_WOLF;
913	>	} else {
914	>	if (myMethod == "DAMPED_WOLF") {
915	>	esm = DAMPED_WOLF;
916	>	if (!simParams_->haveDampingAlpha()) {
917	>	//throw error
918	>	sprintf( painCave.errMsg,
919	>	"SimInfo warning: dampingAlpha was not specified in the input file. A default value of %f (1/ang) will be used for the Damped Wolf Method.", alphaVal);
920	>	painCave.isFatal = 0;
921	>	simError();
922	>	}
923	>	} else {
924	>	if (myMethod == "REACTION_FIELD") {
925	>	esm = REACTION_FIELD;
926	>	} else {
927	>	// throw error
928	>	sprintf( painCave.errMsg,
929	>	"SimInfo error: Unknown electrostaticSummationMethod. (Input file specified %s .)\n\telectrostaticSummationMethod must be one of: \"none\", \"undamped_wolf\", \"damped_wolf\", or \"reaction_field\".", myMethod.c_str() );
930	>	painCave.isFatal = 1;
931	>	simError();
932	>	}
933	>	}
934	>	}
935	>	}
936	>	}
937	>	// let's pass some summation method variables to fortran
938	>	setElectrostaticSummationMethod( &esm );
939	>	setDampedWolfAlpha( &alphaVal );
940	>	setReactionFieldDielectric( &dielectric );
941	>	initFortranFF( &esm, &errorOut );
942	>	}
943	>
944	>	void SimInfo::addProperty(GenericData* genData) {
945		properties_.addProperty(genData);
946	<	}
946	>	}
947
948	<	void SimInfo::removeProperty(const std::string& propName) {
948	>	void SimInfo::removeProperty(const std::string& propName) {
949		properties_.removeProperty(propName);
950	<	}
950	>	}
951
952	<	void SimInfo::clearProperties() {
952	>	void SimInfo::clearProperties() {
953		properties_.clearProperties();
954	<	}
954	>	}
955
956	<	std::vector<std::string> SimInfo::getPropertyNames() {
956	>	std::vector<std::string> SimInfo::getPropertyNames() {
957		return properties_.getPropertyNames();
958	<	}
958	>	}
959
960	<	std::vector<GenericData*> SimInfo::getProperties() {
960	>	std::vector<GenericData*> SimInfo::getProperties() {
961		return properties_.getProperties();
962	<	}
962	>	}
963
964	<	GenericData* SimInfo::getPropertyByName(const std::string& propName) {
964	>	GenericData* SimInfo::getPropertyByName(const std::string& propName) {
965		return properties_.getPropertyByName(propName);
966	<	}
966	>	}
967
968	<	void SimInfo::setSnapshotManager(SnapshotManager* sman) {
968	>	void SimInfo::setSnapshotManager(SnapshotManager* sman) {
969	>	if (sman_ == sman) {
970	>	return;
971	>	}
972	>	delete sman_;
973		sman_ = sman;
974
975		Molecule* mol;
#	Line 846 \| Line 981 \| *void SimInfo::setSnapshotManager(SnapshotManager sman**
981
982		for (mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
983
984	<	for (atom = mol->beginAtom(atomIter); atom != NULL; atom = mol->nextAtom(atomIter)) {
985	<	atom->setSnapshotManager(sman_);
986	<	}
984	>	for (atom = mol->beginAtom(atomIter); atom != NULL; atom = mol->nextAtom(atomIter)) {
985	>	atom->setSnapshotManager(sman_);
986	>	}
987
988	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
989	<	rb->setSnapshotManager(sman_);
990	<	}
988	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
989	>	rb->setSnapshotManager(sman_);
990	>	}
991		}
992
993	<	}
993	>	}
994
995	<	Vector3d SimInfo::getComVel(){
995	>	Vector3d SimInfo::getComVel(){
996		SimInfo::MoleculeIterator i;
997		Molecule* mol;
998
#	Line 866 \| Line 1001 \| Vector3d SimInfo::getComVel(){
1001
1002
1003		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1004	<	double mass = mol->getMass();
1005	<	totalMass += mass;
1006	<	comVel += mass * mol->getComVel();
1004	>	double mass = mol->getMass();
1005	>	totalMass += mass;
1006	>	comVel += mass * mol->getComVel();
1007		}
1008
1009		#ifdef IS_MPI
#	Line 881 \| Line 1016 \| Vector3d SimInfo::getComVel(){
1016		comVel /= totalMass;
1017
1018		return comVel;
1019	<	}
1019	>	}
1020
1021	<	Vector3d SimInfo::getCom(){
1021	>	Vector3d SimInfo::getCom(){
1022		SimInfo::MoleculeIterator i;
1023		Molecule* mol;
1024
#	Line 891 \| Line 1026 \| Vector3d SimInfo::getCom(){
1026		double totalMass = 0.0;
1027
1028		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1029	<	double mass = mol->getMass();
1030	<	totalMass += mass;
1031	<	com += mass * mol->getCom();
1029	>	double mass = mol->getMass();
1030	>	totalMass += mass;
1031	>	com += mass * mol->getCom();
1032		}
1033
1034		#ifdef IS_MPI
#	Line 907 \| Line 1042 \| Vector3d SimInfo::getCom(){
1042
1043		return com;
1044
1045	<	}
1045	>	}
1046
1047	<	std::ostream& operator <<(std::ostream& o, SimInfo& info) {
1047	>	std::ostream& operator <<(std::ostream& o, SimInfo& info) {
1048
1049		return o;
1050	<	}
1050	>	}
1051	>
1052	>
1053	>	/*
1054	>	Returns center of mass and center of mass velocity in one function call.
1055	>	*/
1056	>
1057	>	void SimInfo::getComAll(Vector3d &com, Vector3d &comVel){
1058	>	SimInfo::MoleculeIterator i;
1059	>	Molecule* mol;
1060	>
1061	>
1062	>	double totalMass = 0.0;
1063	>
1064
1065	+	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1066	+	double mass = mol->getMass();
1067	+	totalMass += mass;
1068	+	com += mass * mol->getCom();
1069	+	comVel += mass * mol->getComVel();
1070	+	}
1071	+
1072	+	#ifdef IS_MPI
1073	+	double tmpMass = totalMass;
1074	+	Vector3d tmpCom(com);
1075	+	Vector3d tmpComVel(comVel);
1076	+	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1077	+	MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1078	+	MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1079	+	#endif
1080	+
1081	+	com /= totalMass;
1082	+	comVel /= totalMass;
1083	+	}
1084	+
1085	+	/*
1086	+	Return intertia tensor for entire system and angular momentum Vector.
1087	+
1088	+
1089	+	[ Ixx -Ixy -Ixz ]
1090	+	J =\| -Iyx Iyy -Iyz \|
1091	+	[ -Izx -Iyz Izz ]
1092	+	*/
1093	+
1094	+	void SimInfo::getInertiaTensor(Mat3x3d &inertiaTensor, Vector3d &angularMomentum){
1095	+
1096	+
1097	+	double xx = 0.0;
1098	+	double yy = 0.0;
1099	+	double zz = 0.0;
1100	+	double xy = 0.0;
1101	+	double xz = 0.0;
1102	+	double yz = 0.0;
1103	+	Vector3d com(0.0);
1104	+	Vector3d comVel(0.0);
1105	+
1106	+	getComAll(com, comVel);
1107	+
1108	+	SimInfo::MoleculeIterator i;
1109	+	Molecule* mol;
1110	+
1111	+	Vector3d thisq(0.0);
1112	+	Vector3d thisv(0.0);
1113	+
1114	+	double thisMass = 0.0;
1115	+
1116	+
1117	+
1118	+
1119	+	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1120	+
1121	+	thisq = mol->getCom()-com;
1122	+	thisv = mol->getComVel()-comVel;
1123	+	thisMass = mol->getMass();
1124	+	// Compute moment of intertia coefficients.
1125	+	xx += thisq[0]thisq[0]thisMass;
1126	+	yy += thisq[1]thisq[1]thisMass;
1127	+	zz += thisq[2]thisq[2]thisMass;
1128	+
1129	+	// compute products of intertia
1130	+	xy += thisq[0]thisq[1]thisMass;
1131	+	xz += thisq[0]thisq[2]thisMass;
1132	+	yz += thisq[1]thisq[2]thisMass;
1133	+
1134	+	angularMomentum += cross( thisq, thisv ) * thisMass;
1135	+
1136	+	}
1137	+
1138	+
1139	+	inertiaTensor(0,0) = yy + zz;
1140	+	inertiaTensor(0,1) = -xy;
1141	+	inertiaTensor(0,2) = -xz;
1142	+	inertiaTensor(1,0) = -xy;
1143	+	inertiaTensor(1,1) = xx + zz;
1144	+	inertiaTensor(1,2) = -yz;
1145	+	inertiaTensor(2,0) = -xz;
1146	+	inertiaTensor(2,1) = -yz;
1147	+	inertiaTensor(2,2) = xx + yy;
1148	+
1149	+	#ifdef IS_MPI
1150	+	Mat3x3d tmpI(inertiaTensor);
1151	+	Vector3d tmpAngMom;
1152	+	MPI_Allreduce(tmpI.getArrayPointer(), inertiaTensor.getArrayPointer(),9,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1153	+	MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1154	+	#endif
1155	+
1156	+	return;
1157	+	}
1158	+
1159	+	//Returns the angular momentum of the system
1160	+	Vector3d SimInfo::getAngularMomentum(){
1161	+
1162	+	Vector3d com(0.0);
1163	+	Vector3d comVel(0.0);
1164	+	Vector3d angularMomentum(0.0);
1165	+
1166	+	getComAll(com,comVel);
1167	+
1168	+	SimInfo::MoleculeIterator i;
1169	+	Molecule* mol;
1170	+
1171	+	Vector3d thisr(0.0);
1172	+	Vector3d thisp(0.0);
1173	+
1174	+	double thisMass;
1175	+
1176	+	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1177	+	thisMass = mol->getMass();
1178	+	thisr = mol->getCom()-com;
1179	+	thisp = (mol->getComVel()-comVel)*thisMass;
1180	+
1181	+	angularMomentum += cross( thisr, thisp );
1182	+
1183	+	}
1184	+
1185	+	#ifdef IS_MPI
1186	+	Vector3d tmpAngMom;
1187	+	MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1188	+	#endif
1189	+
1190	+	return angularMomentum;
1191	+	}
1192	+
1193	+
1194		}//end namespace oopse
1195

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Comparing trunk/src/brains/SimInfo.cpp (file contents): Revision 328 by tim, Sun Feb 13 20:36:24 2005 UTC vs. Revision 691 by chrisfen, Wed Oct 19 19:24:40 2005 UTC

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Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 328 by tim, Sun Feb 13 20:36:24 2005 UTC vs.
Revision 691 by chrisfen, Wed Oct 19 19:24:40 2005 UTC