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

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trunk/src/brains/SimInfo.cpp (file contents), Revision 770 by tim, Fri Dec 2 15:38:03 2005 UTC vs.
branches/development/src/brains/SimInfo.cpp (file contents), Revision 1779 by gezelter, Mon Aug 20 17:51:39 2012 UTC

#	Line 6 | Line 6
6		* redistribute this software in source and binary code form, provided
7		* that the following conditions are met:
8		*
9	<	* 1. Acknowledgement of the program authors must be made in any
10	<	*    publication of scientific results based in part on use of the
11	<	*    program.  An acceptable form of acknowledgement is citation of
12	<	*    the article in which the program was described (Matthew
13	<	*    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14	<	*    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15	<	*    Parallel Simulation Engine for Molecular Dynamics,"
16	<	*    J. Comput. Chem. 26, pp. 252-271 (2005))
17	<	*
18	<	* 2. Redistributions of source code must retain the above copyright
9	>	* 1. Redistributions of source code must retain the above copyright
10		*    notice, this list of conditions and the following disclaimer.
11		*
12	<	* 3. Redistributions in binary form must reproduce the above copyright
12	>	* 2. Redistributions in binary form must reproduce the above copyright
13		*    notice, this list of conditions and the following disclaimer in the
14		*    documentation and/or other materials provided with the
15		*    distribution.
#	Line 37 | Line 28
28		* arising out of the use of or inability to use software, even if the
29		* University of Notre Dame has been advised of the possibility of
30		* such damages.
31	+	*
32	+	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	+	* research, please cite the appropriate papers when you publish your
34	+	* work.  Good starting points are:
35	+	*
36	+	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	+	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	+	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	+	* [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
40	+	* [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
41		*/
42
43		/**
#	Line 53 | Line 54
54		#include "brains/SimInfo.hpp"
55		#include "math/Vector3.hpp"
56		#include "primitives/Molecule.hpp"
57	<	#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/DarkSide/electrostatic_interface.h"
62	<	#include "UseTheForce/DarkSide/switcheroo_interface.h"
57	>	#include "primitives/StuntDouble.hpp"
58		#include "utils/MemoryUtils.hpp"
59		#include "utils/simError.h"
60		#include "selection/SelectionManager.hpp"
61	<
61	>	#include "io/ForceFieldOptions.hpp"
62	>	#include "brains/ForceField.hpp"
63	>	#include "nonbonded/SwitchingFunction.hpp"
64		#ifdef IS_MPI
65	<	#include "UseTheForce/mpiComponentPlan.h"
66	<	#include "UseTheForce/DarkSide/simParallel_interface.h"
70	<	#endif
65	>	#include <mpi.h>
66	>	#endif
67
68	<	namespace oopse {
69	<	std::set<int> getRigidSet(int index, std::map<int, std::set<int> >& container) {
74	<	std::map<int, std::set<int> >::iterator i = container.find(index);
75	<	std::set<int> result;
76	<	if (i != container.end()) {
77	<	result = i->second;
78	<	}
79	<
80	<	return result;
81	<	}
68	>	using namespace std;
69	>	namespace OpenMD {
70
71		SimInfo::SimInfo(ForceField* ff, Globals* simParams) :
72		forceField_(ff), simParams_(simParams),
73	<	ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
73	>	ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
74		nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
75	<	nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
76	<	nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nRigidBodies_(0),
77	<	nIntegrableObjects_(0),  nCutoffGroups_(0), nConstraints_(0),
78	<	sman_(NULL), fortranInitialized_(false) {
79	<
80	<	MoleculeStamp* molStamp;
81	<	int nMolWithSameStamp;
82	<	int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
83	<	int nGroups = 0;      //total cutoff groups defined in meta-data file
84	<	CutoffGroupStamp* cgStamp;
85	<	RigidBodyStamp* rbStamp;
86	<	int nRigidAtoms = 0;
87	<	std::vector<Component*> components = simParams->getComponents();
75	>	nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0), nGlobalFluctuatingCharges_(0),
76	>	nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nInversions_(0),
77	>	nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0),
78	>	nConstraints_(0), nFluctuatingCharges_(0), sman_(NULL), topologyDone_(false),
79	>	calcBoxDipole_(false), useAtomicVirial_(true) {
80	>
81	>	MoleculeStamp* molStamp;
82	>	int nMolWithSameStamp;
83	>	int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
84	>	int nGroups = 0;       //total cutoff groups defined in meta-data file
85	>	CutoffGroupStamp* cgStamp;
86	>	RigidBodyStamp* rbStamp;
87	>	int nRigidAtoms = 0;
88	>
89	>	vector<Component*> components = simParams->getComponents();
90	>
91	>	for (vector<Component*>::iterator i = components.begin();
92	>	i !=components.end(); ++i) {
93	>	molStamp = (*i)->getMoleculeStamp();
94	>	nMolWithSameStamp = (*i)->getNMol();
95
96	<	for (std::vector<Component*>::iterator i = components.begin(); i !=components.end(); ++i) {
97	<	molStamp = (*i)->getMoleculeStamp();
98	<	nMolWithSameStamp = (*i)->getNMol();
99	<
100	<	addMoleculeStamp(molStamp, nMolWithSameStamp);
101	<
102	<	//calculate atoms in molecules
103	<	nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;
104	<
105	<	//calculate atoms in cutoff groups
106	<	int nAtomsInGroups = 0;
107	<	int nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
113	<
114	<	for (int j=0; j < nCutoffGroupsInStamp; j++) {
115	<	cgStamp = molStamp->getCutoffGroupStamp(j);
116	<	nAtomsInGroups += cgStamp->getNMembers();
117	<	}
118	<
119	<	nGroups += nCutoffGroupsInStamp * nMolWithSameStamp;
120	<
121	<	nCutoffAtoms += nAtomsInGroups * nMolWithSameStamp;
122	<
123	<	//calculate atoms in rigid bodies
124	<	int nAtomsInRigidBodies = 0;
125	<	int nRigidBodiesInStamp = molStamp->getNRigidBodies();
126	<
127	<	for (int j=0; j < nRigidBodiesInStamp; j++) {
128	<	rbStamp = molStamp->getRigidBodyStamp(j);
129	<	nAtomsInRigidBodies += rbStamp->getNMembers();
130	<	}
131	<
132	<	nGlobalRigidBodies_ += nRigidBodiesInStamp * nMolWithSameStamp;
133	<	nRigidAtoms += nAtomsInRigidBodies * nMolWithSameStamp;
134	<
96	>	addMoleculeStamp(molStamp, nMolWithSameStamp);
97	>
98	>	//calculate atoms in molecules
99	>	nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;
100	>
101	>	//calculate atoms in cutoff groups
102	>	int nAtomsInGroups = 0;
103	>	int nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
104	>
105	>	for (int j=0; j < nCutoffGroupsInStamp; j++) {
106	>	cgStamp = molStamp->getCutoffGroupStamp(j);
107	>	nAtomsInGroups += cgStamp->getNMembers();
108		}
109	<
110	<	//every free atom (atom does not belong to cutoff groups) is a cutoff
111	<	//group therefore the total number of cutoff groups in the system is
112	<	//equal to the total number of atoms minus number of atoms belong to
113	<	//cutoff group defined in meta-data file plus the number of cutoff
114	<	//groups defined in meta-data file
115	<	nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
116	<
117	<	//every free atom (atom does not belong to rigid bodies) is an
118	<	//integrable object therefore the total number of integrable objects
119	<	//in the system is equal to the total number of atoms minus number of
120	<	//atoms belong to rigid body defined in meta-data file plus the number
121	<	//of rigid bodies defined in meta-data file
122	<	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms
123	<	+ nGlobalRigidBodies_;
124	<
125	<	nGlobalMols_ = molStampIds_.size();
153	<
154	<	#ifdef IS_MPI
155	<	molToProcMap_.resize(nGlobalMols_);
156	<	#endif
157	<
109	>
110	>	nGroups += nCutoffGroupsInStamp * nMolWithSameStamp;
111	>
112	>	nCutoffAtoms += nAtomsInGroups * nMolWithSameStamp;
113	>
114	>	//calculate atoms in rigid bodies
115	>	int nAtomsInRigidBodies = 0;
116	>	int nRigidBodiesInStamp = molStamp->getNRigidBodies();
117	>
118	>	for (int j=0; j < nRigidBodiesInStamp; j++) {
119	>	rbStamp = molStamp->getRigidBodyStamp(j);
120	>	nAtomsInRigidBodies += rbStamp->getNMembers();
121	>	}
122	>
123	>	nGlobalRigidBodies_ += nRigidBodiesInStamp * nMolWithSameStamp;
124	>	nRigidAtoms += nAtomsInRigidBodies * nMolWithSameStamp;
125	>
126		}
127	+
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
134	+	nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
135	+
136	+	//every free atom (atom does not belong to rigid bodies) is an
137	+	//integrable object therefore the total number of integrable objects
138	+	//in the system is equal to the total number of atoms minus number of
139	+	//atoms belong to rigid body defined in meta-data file plus the number
140	+	//of rigid bodies defined in meta-data file
141	+	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms
142	+	+ nGlobalRigidBodies_;
143	+
144	+	nGlobalMols_ = molStampIds_.size();
145	+	molToProcMap_.resize(nGlobalMols_);
146	+	}
147	+
148		SimInfo::~SimInfo() {
149	<	std::map<int, Molecule*>::iterator i;
149	>	map<int, Molecule*>::iterator i;
150		for (i = molecules_.begin(); i != molecules_.end(); ++i) {
151		delete i->second;
152		}
#	Line 169 | Line 157 | namespace oopse {
157		delete forceField_;
158		}
159
172	–	int SimInfo::getNGlobalConstraints() {
173	–	int nGlobalConstraints;
174	–	#ifdef IS_MPI
175	–	MPI_Allreduce(&nConstraints_, &nGlobalConstraints, 1, MPI_INT, MPI_SUM,
176	–	MPI_COMM_WORLD);
177	–	#else
178	–	nGlobalConstraints =  nConstraints_;
179	–	#endif
180	–	return nGlobalConstraints;
181	–	}
160
161		bool SimInfo::addMolecule(Molecule* mol) {
162		MoleculeIterator i;
163	<
163	>
164		i = molecules_.find(mol->getGlobalIndex());
165		if (i == molecules_.end() ) {
166	<
167	<	molecules_.insert(std::make_pair(mol->getGlobalIndex(), mol));
168	<
166	>
167	>	molecules_.insert(make_pair(mol->getGlobalIndex(), mol));
168	>
169		nAtoms_ += mol->getNAtoms();
170		nBonds_ += mol->getNBonds();
171		nBends_ += mol->getNBends();
172		nTorsions_ += mol->getNTorsions();
173	+	nInversions_ += mol->getNInversions();
174		nRigidBodies_ += mol->getNRigidBodies();
175		nIntegrableObjects_ += mol->getNIntegrableObjects();
176		nCutoffGroups_ += mol->getNCutoffGroups();
177		nConstraints_ += mol->getNConstraintPairs();
178	<
179	<	addExcludePairs(mol);
180	<
178	>
179	>	addInteractionPairs(mol);
180	>
181		return true;
182		} else {
183		return false;
184		}
185		}
186	<
186	>
187		bool SimInfo::removeMolecule(Molecule* mol) {
188		MoleculeIterator i;
189		i = molecules_.find(mol->getGlobalIndex());
#	Line 217 | Line 196 | namespace oopse {
196		nBonds_ -= mol->getNBonds();
197		nBends_ -= mol->getNBends();
198		nTorsions_ -= mol->getNTorsions();
199	+	nInversions_ -= mol->getNInversions();
200		nRigidBodies_ -= mol->getNRigidBodies();
201		nIntegrableObjects_ -= mol->getNIntegrableObjects();
202		nCutoffGroups_ -= mol->getNCutoffGroups();
203		nConstraints_ -= mol->getNConstraintPairs();
204
205	<	removeExcludePairs(mol);
205	>	removeInteractionPairs(mol);
206		molecules_.erase(mol->getGlobalIndex());
207
208		delete mol;
#	Line 231 | Line 211 | namespace oopse {
211		} else {
212		return false;
213		}
234	–
235	–
214		}
215
216
#	Line 248 | Line 226 | namespace oopse {
226
227
228		void SimInfo::calcNdf() {
229	<	int ndf_local;
229	>	int ndf_local, nfq_local;
230		MoleculeIterator i;
231	<	std::vector<StuntDouble*>::iterator j;
231	>	vector<StuntDouble*>::iterator j;
232	>	vector<Atom*>::iterator k;
233	>
234		Molecule* mol;
235	<	StuntDouble* integrableObject;
235	>	StuntDouble* sd;
236	>	Atom* atom;
237
238		ndf_local = 0;
239	+	nfq_local = 0;
240
241		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
260	–	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
261	–	integrableObject = mol->nextIntegrableObject(j)) {
242
243	+	for (sd = mol->beginIntegrableObject(j); sd != NULL;
244	+	sd = mol->nextIntegrableObject(j)) {
245	+
246		ndf_local += 3;
247
248	<	if (integrableObject->isDirectional()) {
249	<	if (integrableObject->isLinear()) {
248	>	if (sd->isDirectional()) {
249	>	if (sd->isLinear()) {
250		ndf_local += 2;
251		} else {
252		ndf_local += 3;
253		}
254		}
272	–
255		}
256	+
257	+	for (atom = mol->beginFluctuatingCharge(k); atom != NULL;
258	+	atom = mol->nextFluctuatingCharge(k)) {
259	+	if (atom->isFluctuatingCharge()) {
260	+	nfq_local++;
261	+	}
262	+	}
263		}
264
265	+	ndfLocal_ = ndf_local;
266	+
267		// n_constraints is local, so subtract them on each processor
268		ndf_local -= nConstraints_;
269
270		#ifdef IS_MPI
271		MPI_Allreduce(&ndf_local,&ndf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
272	+	MPI_Allreduce(&nfq_local,&nGlobalFluctuatingCharges_,1, MPI_INT, MPI_SUM, MPI_COMM_WORLD);
273		#else
274		ndf_ = ndf_local;
275	+	nGlobalFluctuatingCharges_ = nfq_local;
276		#endif
277
278		// nZconstraints_ is global, as are the 3 COM translations for the
#	Line 288 | Line 281 | namespace oopse {
281
282		}
283
284	+	int SimInfo::getFdf() {
285	+	#ifdef IS_MPI
286	+	MPI_Allreduce(&fdf_local,&fdf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
287	+	#else
288	+	fdf_ = fdf_local;
289	+	#endif
290	+	return fdf_;
291	+	}
292	+
293	+	unsigned int SimInfo::getNLocalCutoffGroups(){
294	+	int nLocalCutoffAtoms = 0;
295	+	Molecule* mol;
296	+	MoleculeIterator mi;
297	+	CutoffGroup* cg;
298	+	Molecule::CutoffGroupIterator ci;
299	+
300	+	for (mol = beginMolecule(mi); mol != NULL; mol  = nextMolecule(mi)) {
301	+
302	+	for (cg = mol->beginCutoffGroup(ci); cg != NULL;
303	+	cg = mol->nextCutoffGroup(ci)) {
304	+	nLocalCutoffAtoms += cg->getNumAtom();
305	+
306	+	}
307	+	}
308	+
309	+	return nAtoms_ - nLocalCutoffAtoms + nCutoffGroups_;
310	+	}
311	+
312		void SimInfo::calcNdfRaw() {
313		int ndfRaw_local;
314
315		MoleculeIterator i;
316	<	std::vector<StuntDouble*>::iterator j;
316	>	vector<StuntDouble*>::iterator j;
317		Molecule* mol;
318	<	StuntDouble* integrableObject;
318	>	StuntDouble* sd;
319
320		// Raw degrees of freedom that we have to set
321		ndfRaw_local = 0;
322
323		for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
303	–	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
304	–	integrableObject = mol->nextIntegrableObject(j)) {
324
325	+	for (sd = mol->beginIntegrableObject(j); sd != NULL;
326	+	sd = mol->nextIntegrableObject(j)) {
327	+
328		ndfRaw_local += 3;
329
330	<	if (integrableObject->isDirectional()) {
331	<	if (integrableObject->isLinear()) {
330	>	if (sd->isDirectional()) {
331	>	if (sd->isLinear()) {
332		ndfRaw_local += 2;
333		} else {
334		ndfRaw_local += 3;
#	Line 339 | Line 361 | namespace oopse {
361
362		}
363
364	<	void SimInfo::addExcludePairs(Molecule* mol) {
365	<	std::vector<Bond*>::iterator bondIter;
366	<	std::vector<Bend*>::iterator bendIter;
367	<	std::vector<Torsion*>::iterator torsionIter;
364	>	void SimInfo::addInteractionPairs(Molecule* mol) {
365	>	ForceFieldOptions& options_ = forceField_->getForceFieldOptions();
366	>	vector<Bond*>::iterator bondIter;
367	>	vector<Bend*>::iterator bendIter;
368	>	vector<Torsion*>::iterator torsionIter;
369	>	vector<Inversion*>::iterator inversionIter;
370		Bond* bond;
371		Bend* bend;
372		Torsion* torsion;
373	+	Inversion* inversion;
374		int a;
375		int b;
376		int c;
377		int d;
378
379	<	std::map<int, std::set<int> > atomGroups;
379	>	// atomGroups can be used to add special interaction maps between
380	>	// groups of atoms that are in two separate rigid bodies.
381	>	// However, most site-site interactions between two rigid bodies
382	>	// are probably not special, just the ones between the physically
383	>	// bonded atoms.  Interactions *within* a single rigid body should
384	>	// always be excluded.  These are done at the bottom of this
385	>	// function.
386
387	+	map<int, set<int> > atomGroups;
388		Molecule::RigidBodyIterator rbIter;
389		RigidBody* rb;
390		Molecule::IntegrableObjectIterator ii;
391	<	StuntDouble* integrableObject;
391	>	StuntDouble* sd;
392
393	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
394	<	integrableObject = mol->nextIntegrableObject(ii)) {
395	<
396	<	if (integrableObject->isRigidBody()) {
397	<	rb = static_cast<RigidBody*>(integrableObject);
398	<	std::vector<Atom*> atoms = rb->getAtoms();
399	<	std::set<int> rigidAtoms;
400	<	for (int i = 0; i < atoms.size(); ++i) {
401	<	rigidAtoms.insert(atoms[i]->getGlobalIndex());
402	<	}
403	<	for (int i = 0; i < atoms.size(); ++i) {
404	<	atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
405	<	}
393	>	for (sd = mol->beginIntegrableObject(ii); sd != NULL;
394	>	sd = mol->nextIntegrableObject(ii)) {
395	>
396	>	if (sd->isRigidBody()) {
397	>	rb = static_cast<RigidBody*>(sd);
398	>	vector<Atom*> atoms = rb->getAtoms();
399	>	set<int> rigidAtoms;
400	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
401	>	rigidAtoms.insert(atoms[i]->getGlobalIndex());
402	>	}
403	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
404	>	atomGroups.insert(map<int, set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
405	>	}
406		} else {
407	<	std::set<int> oneAtomSet;
408	<	oneAtomSet.insert(integrableObject->getGlobalIndex());
409	<	atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
407	>	set<int> oneAtomSet;
408	>	oneAtomSet.insert(sd->getGlobalIndex());
409	>	atomGroups.insert(map<int, set<int> >::value_type(sd->getGlobalIndex(), oneAtomSet));
410		}
411		}
412	+
413	+	for (bond= mol->beginBond(bondIter); bond != NULL;
414	+	bond = mol->nextBond(bondIter)) {
415
381	–
382	–
383	–	for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
416		a = bond->getAtomA()->getGlobalIndex();
417	<	b = bond->getAtomB()->getGlobalIndex();
418	<	exclude_.addPair(a, b);
417	>	b = bond->getAtomB()->getGlobalIndex();
418	>
419	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
420	>	oneTwoInteractions_.addPair(a, b);
421	>	} else {
422	>	excludedInteractions_.addPair(a, b);
423	>	}
424		}
425
426	<	for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
426	>	for (bend= mol->beginBend(bendIter); bend != NULL;
427	>	bend = mol->nextBend(bendIter)) {
428	>
429		a = bend->getAtomA()->getGlobalIndex();
430		b = bend->getAtomB()->getGlobalIndex();
431		c = bend->getAtomC()->getGlobalIndex();
393	–	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
394	–	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
395	–	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
396	–
397	–	exclude_.addPairs(rigidSetA, rigidSetB);
398	–	exclude_.addPairs(rigidSetA, rigidSetC);
399	–	exclude_.addPairs(rigidSetB, rigidSetC);
432
433	<	//exclude_.addPair(a, b);
434	<	//exclude_.addPair(a, c);
435	<	//exclude_.addPair(b, c);
433	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
434	>	oneTwoInteractions_.addPair(a, b);
435	>	oneTwoInteractions_.addPair(b, c);
436	>	} else {
437	>	excludedInteractions_.addPair(a, b);
438	>	excludedInteractions_.addPair(b, c);
439	>	}
440	>
441	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
442	>	oneThreeInteractions_.addPair(a, c);
443	>	} else {
444	>	excludedInteractions_.addPair(a, c);
445	>	}
446		}
447
448	<	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
448	>	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL;
449	>	torsion = mol->nextTorsion(torsionIter)) {
450	>
451		a = torsion->getAtomA()->getGlobalIndex();
452		b = torsion->getAtomB()->getGlobalIndex();
453		c = torsion->getAtomC()->getGlobalIndex();
454	<	d = torsion->getAtomD()->getGlobalIndex();
411	<	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
412	<	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
413	<	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
414	<	std::set<int> rigidSetD = getRigidSet(d, atomGroups);
454	>	d = torsion->getAtomD()->getGlobalIndex();
455
456	<	exclude_.addPairs(rigidSetA, rigidSetB);
457	<	exclude_.addPairs(rigidSetA, rigidSetC);
458	<	exclude_.addPairs(rigidSetA, rigidSetD);
459	<	exclude_.addPairs(rigidSetB, rigidSetC);
460	<	exclude_.addPairs(rigidSetB, rigidSetD);
461	<	exclude_.addPairs(rigidSetC, rigidSetD);
456	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
457	>	oneTwoInteractions_.addPair(a, b);
458	>	oneTwoInteractions_.addPair(b, c);
459	>	oneTwoInteractions_.addPair(c, d);
460	>	} else {
461	>	excludedInteractions_.addPair(a, b);
462	>	excludedInteractions_.addPair(b, c);
463	>	excludedInteractions_.addPair(c, d);
464	>	}
465
466	<	/*
467	<	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
468	<	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
469	<	exclude_.addPairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
470	<	exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
471	<	exclude_.addPairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
472	<	exclude_.addPairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
473	<
474	<
475	<	exclude_.addPair(a, b);
476	<	exclude_.addPair(a, c);
477	<	exclude_.addPair(a, d);
478	<	exclude_.addPair(b, c);
436	<	exclude_.addPair(b, d);
437	<	exclude_.addPair(c, d);
438	<	*/
466	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
467	>	oneThreeInteractions_.addPair(a, c);
468	>	oneThreeInteractions_.addPair(b, d);
469	>	} else {
470	>	excludedInteractions_.addPair(a, c);
471	>	excludedInteractions_.addPair(b, d);
472	>	}
473	>
474	>	if (options_.havevdw14scale() || options_.haveelectrostatic14scale()) {
475	>	oneFourInteractions_.addPair(a, d);
476	>	} else {
477	>	excludedInteractions_.addPair(a, d);
478	>	}
479		}
480
481	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
482	<	std::vector<Atom*> atoms = rb->getAtoms();
483	<	for (int i = 0; i < atoms.size() -1 ; ++i) {
484	<	for (int j = i + 1; j < atoms.size(); ++j) {
481	>	for (inversion= mol->beginInversion(inversionIter); inversion != NULL;
482	>	inversion = mol->nextInversion(inversionIter)) {
483	>
484	>	a = inversion->getAtomA()->getGlobalIndex();
485	>	b = inversion->getAtomB()->getGlobalIndex();
486	>	c = inversion->getAtomC()->getGlobalIndex();
487	>	d = inversion->getAtomD()->getGlobalIndex();
488	>
489	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
490	>	oneTwoInteractions_.addPair(a, b);
491	>	oneTwoInteractions_.addPair(a, c);
492	>	oneTwoInteractions_.addPair(a, d);
493	>	} else {
494	>	excludedInteractions_.addPair(a, b);
495	>	excludedInteractions_.addPair(a, c);
496	>	excludedInteractions_.addPair(a, d);
497	>	}
498	>
499	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
500	>	oneThreeInteractions_.addPair(b, c);
501	>	oneThreeInteractions_.addPair(b, d);
502	>	oneThreeInteractions_.addPair(c, d);
503	>	} else {
504	>	excludedInteractions_.addPair(b, c);
505	>	excludedInteractions_.addPair(b, d);
506	>	excludedInteractions_.addPair(c, d);
507	>	}
508	>	}
509	>
510	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
511	>	rb = mol->nextRigidBody(rbIter)) {
512	>	vector<Atom*> atoms = rb->getAtoms();
513	>	for (int i = 0; i < static_cast<int>(atoms.size()) -1 ; ++i) {
514	>	for (int j = i + 1; j < static_cast<int>(atoms.size()); ++j) {
515		a = atoms[i]->getGlobalIndex();
516		b = atoms[j]->getGlobalIndex();
517	<	exclude_.addPair(a, b);
517	>	excludedInteractions_.addPair(a, b);
518		}
519		}
520		}
521
522		}
523
524	<	void SimInfo::removeExcludePairs(Molecule* mol) {
525	<	std::vector<Bond*>::iterator bondIter;
526	<	std::vector<Bend*>::iterator bendIter;
527	<	std::vector<Torsion*>::iterator torsionIter;
524	>	void SimInfo::removeInteractionPairs(Molecule* mol) {
525	>	ForceFieldOptions& options_ = forceField_->getForceFieldOptions();
526	>	vector<Bond*>::iterator bondIter;
527	>	vector<Bend*>::iterator bendIter;
528	>	vector<Torsion*>::iterator torsionIter;
529	>	vector<Inversion*>::iterator inversionIter;
530		Bond* bond;
531		Bend* bend;
532		Torsion* torsion;
533	+	Inversion* inversion;
534		int a;
535		int b;
536		int c;
537		int d;
538
539	<	std::map<int, std::set<int> > atomGroups;
467	<
539	>	map<int, set<int> > atomGroups;
540		Molecule::RigidBodyIterator rbIter;
541		RigidBody* rb;
542		Molecule::IntegrableObjectIterator ii;
543	<	StuntDouble* integrableObject;
543	>	StuntDouble* sd;
544
545	<	for (integrableObject = mol->beginIntegrableObject(ii); integrableObject != NULL;
546	<	integrableObject = mol->nextIntegrableObject(ii)) {
547	<
548	<	if (integrableObject->isRigidBody()) {
549	<	rb = static_cast<RigidBody*>(integrableObject);
550	<	std::vector<Atom*> atoms = rb->getAtoms();
551	<	std::set<int> rigidAtoms;
552	<	for (int i = 0; i < atoms.size(); ++i) {
553	<	rigidAtoms.insert(atoms[i]->getGlobalIndex());
554	<	}
555	<	for (int i = 0; i < atoms.size(); ++i) {
556	<	atomGroups.insert(std::map<int, std::set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
557	<	}
545	>	for (sd = mol->beginIntegrableObject(ii); sd != NULL;
546	>	sd = mol->nextIntegrableObject(ii)) {
547	>
548	>	if (sd->isRigidBody()) {
549	>	rb = static_cast<RigidBody*>(sd);
550	>	vector<Atom*> atoms = rb->getAtoms();
551	>	set<int> rigidAtoms;
552	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
553	>	rigidAtoms.insert(atoms[i]->getGlobalIndex());
554	>	}
555	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
556	>	atomGroups.insert(map<int, set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
557	>	}
558		} else {
559	<	std::set<int> oneAtomSet;
560	<	oneAtomSet.insert(integrableObject->getGlobalIndex());
561	<	atomGroups.insert(std::map<int, std::set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
559	>	set<int> oneAtomSet;
560	>	oneAtomSet.insert(sd->getGlobalIndex());
561	>	atomGroups.insert(map<int, set<int> >::value_type(sd->getGlobalIndex(), oneAtomSet));
562		}
563		}
564
565	<
566	<	for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
565	>	for (bond= mol->beginBond(bondIter); bond != NULL;
566	>	bond = mol->nextBond(bondIter)) {
567	>
568		a = bond->getAtomA()->getGlobalIndex();
569	<	b = bond->getAtomB()->getGlobalIndex();
570	<	exclude_.removePair(a, b);
569	>	b = bond->getAtomB()->getGlobalIndex();
570	>
571	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
572	>	oneTwoInteractions_.removePair(a, b);
573	>	} else {
574	>	excludedInteractions_.removePair(a, b);
575	>	}
576		}
577
578	<	for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
578	>	for (bend= mol->beginBend(bendIter); bend != NULL;
579	>	bend = mol->nextBend(bendIter)) {
580	>
581		a = bend->getAtomA()->getGlobalIndex();
582		b = bend->getAtomB()->getGlobalIndex();
583		c = bend->getAtomC()->getGlobalIndex();
504	–
505	–	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
506	–	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
507	–	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
508	–
509	–	exclude_.removePairs(rigidSetA, rigidSetB);
510	–	exclude_.removePairs(rigidSetA, rigidSetC);
511	–	exclude_.removePairs(rigidSetB, rigidSetC);
584
585	<	//exclude_.removePair(a, b);
586	<	//exclude_.removePair(a, c);
587	<	//exclude_.removePair(b, c);
585	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
586	>	oneTwoInteractions_.removePair(a, b);
587	>	oneTwoInteractions_.removePair(b, c);
588	>	} else {
589	>	excludedInteractions_.removePair(a, b);
590	>	excludedInteractions_.removePair(b, c);
591	>	}
592	>
593	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
594	>	oneThreeInteractions_.removePair(a, c);
595	>	} else {
596	>	excludedInteractions_.removePair(a, c);
597	>	}
598		}
599
600	<	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
600	>	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL;
601	>	torsion = mol->nextTorsion(torsionIter)) {
602	>
603		a = torsion->getAtomA()->getGlobalIndex();
604		b = torsion->getAtomB()->getGlobalIndex();
605		c = torsion->getAtomC()->getGlobalIndex();
606	<	d = torsion->getAtomD()->getGlobalIndex();
606	>	d = torsion->getAtomD()->getGlobalIndex();
607	>
608	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
609	>	oneTwoInteractions_.removePair(a, b);
610	>	oneTwoInteractions_.removePair(b, c);
611	>	oneTwoInteractions_.removePair(c, d);
612	>	} else {
613	>	excludedInteractions_.removePair(a, b);
614	>	excludedInteractions_.removePair(b, c);
615	>	excludedInteractions_.removePair(c, d);
616	>	}
617
618	<	std::set<int> rigidSetA = getRigidSet(a, atomGroups);
619	<	std::set<int> rigidSetB = getRigidSet(b, atomGroups);
620	<	std::set<int> rigidSetC = getRigidSet(c, atomGroups);
621	<	std::set<int> rigidSetD = getRigidSet(d, atomGroups);
618	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
619	>	oneThreeInteractions_.removePair(a, c);
620	>	oneThreeInteractions_.removePair(b, d);
621	>	} else {
622	>	excludedInteractions_.removePair(a, c);
623	>	excludedInteractions_.removePair(b, d);
624	>	}
625
626	<	exclude_.removePairs(rigidSetA, rigidSetB);
627	<	exclude_.removePairs(rigidSetA, rigidSetC);
628	<	exclude_.removePairs(rigidSetA, rigidSetD);
629	<	exclude_.removePairs(rigidSetB, rigidSetC);
630	<	exclude_.removePairs(rigidSetB, rigidSetD);
631	<	exclude_.removePairs(rigidSetC, rigidSetD);
626	>	if (options_.havevdw14scale() || options_.haveelectrostatic14scale()) {
627	>	oneFourInteractions_.removePair(a, d);
628	>	} else {
629	>	excludedInteractions_.removePair(a, d);
630	>	}
631	>	}
632
633	<	/*
634	<	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetB.begin(), rigidSetB.end());
538	<	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetC.begin(), rigidSetC.end());
539	<	exclude_.removePairs(rigidSetA.begin(), rigidSetA.end(), rigidSetD.begin(), rigidSetD.end());
540	<	exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetC.begin(), rigidSetC.end());
541	<	exclude_.removePairs(rigidSetB.begin(), rigidSetB.end(), rigidSetD.begin(), rigidSetD.end());
542	<	exclude_.removePairs(rigidSetC.begin(), rigidSetC.end(), rigidSetD.begin(), rigidSetD.end());
633	>	for (inversion= mol->beginInversion(inversionIter); inversion != NULL;
634	>	inversion = mol->nextInversion(inversionIter)) {
635
636	<
637	<	exclude_.removePair(a, b);
638	<	exclude_.removePair(a, c);
639	<	exclude_.removePair(a, d);
640	<	exclude_.removePair(b, c);
641	<	exclude_.removePair(b, d);
642	<	exclude_.removePair(c, d);
643	<	*/
636	>	a = inversion->getAtomA()->getGlobalIndex();
637	>	b = inversion->getAtomB()->getGlobalIndex();
638	>	c = inversion->getAtomC()->getGlobalIndex();
639	>	d = inversion->getAtomD()->getGlobalIndex();
640	>
641	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
642	>	oneTwoInteractions_.removePair(a, b);
643	>	oneTwoInteractions_.removePair(a, c);
644	>	oneTwoInteractions_.removePair(a, d);
645	>	} else {
646	>	excludedInteractions_.removePair(a, b);
647	>	excludedInteractions_.removePair(a, c);
648	>	excludedInteractions_.removePair(a, d);
649	>	}
650	>
651	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
652	>	oneThreeInteractions_.removePair(b, c);
653	>	oneThreeInteractions_.removePair(b, d);
654	>	oneThreeInteractions_.removePair(c, d);
655	>	} else {
656	>	excludedInteractions_.removePair(b, c);
657	>	excludedInteractions_.removePair(b, d);
658	>	excludedInteractions_.removePair(c, d);
659	>	}
660		}
661
662	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
663	<	std::vector<Atom*> atoms = rb->getAtoms();
664	<	for (int i = 0; i < atoms.size() -1 ; ++i) {
665	<	for (int j = i + 1; j < atoms.size(); ++j) {
662	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
663	>	rb = mol->nextRigidBody(rbIter)) {
664	>	vector<Atom*> atoms = rb->getAtoms();
665	>	for (int i = 0; i < static_cast<int>(atoms.size()) -1 ; ++i) {
666	>	for (int j = i + 1; j < static_cast<int>(atoms.size()); ++j) {
667		a = atoms[i]->getGlobalIndex();
668		b = atoms[j]->getGlobalIndex();
669	<	exclude_.removePair(a, b);
669	>	excludedInteractions_.removePair(a, b);
670		}
671		}
672		}
673	<
673	>
674		}
675	<
676	<
675	>
676	>
677		void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) {
678		int curStampId;
679	<
679	>
680		//index from 0
681		curStampId = moleculeStamps_.size();
682
#	Line 575 | Line 684 | namespace oopse {
684		molStampIds_.insert(molStampIds_.end(), nmol, curStampId);
685		}
686
578	–	void SimInfo::update() {
687
688	<	setupSimType();
689	<
690	<	#ifdef IS_MPI
691	<	setupFortranParallel();
692	<	#endif
693	<
694	<	setupFortranSim();
695	<
696	<	//setup fortran force field
589	<	/** @deprecate */
590	<	int isError = 0;
591	<
592	<	setupElectrostaticSummationMethod( isError );
593	<	setupSwitchingFunction();
594	<
595	<	if(isError){
596	<	sprintf( painCave.errMsg,
597	<	"ForceField error: There was an error initializing the forceField in fortran.\n" );
598	<	painCave.isFatal = 1;
599	<	simError();
600	<	}
601	<
602	<
603	<	setupCutoff();
604	<
688	>	/**
689	>	* update
690	>	*
691	>	*  Performs the global checks and variable settings after the
692	>	*  objects have been created.
693	>	*
694	>	*/
695	>	void SimInfo::update() {
696	>	setupSimVariables();
697		calcNdf();
698		calcNdfRaw();
699		calcNdfTrans();
608	–
609	–	fortranInitialized_ = true;
700		}
701	<
702	<	std::set<AtomType*> SimInfo::getUniqueAtomTypes() {
701	>
702	>	/**
703	>	* getSimulatedAtomTypes
704	>	*
705	>	* Returns an STL set of AtomType* that are actually present in this
706	>	* simulation.  Must query all processors to assemble this information.
707	>	*
708	>	*/
709	>	set<AtomType*> SimInfo::getSimulatedAtomTypes() {
710		SimInfo::MoleculeIterator mi;
711		Molecule* mol;
712		Molecule::AtomIterator ai;
713		Atom* atom;
714	<	std::set<AtomType*> atomTypes;
715	<
714	>	set<AtomType*> atomTypes;
715	>
716		for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
717	<
718	<	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
717	>	for(atom = mol->beginAtom(ai); atom != NULL;
718	>	atom = mol->nextAtom(ai)) {
719		atomTypes.insert(atom->getAtomType());
720	<	}
721	<
722	<	}
720	>	}
721	>	}
722	>
723	>	#ifdef IS_MPI
724
725	<	return atomTypes;
726	<	}
629	<
630	<	void SimInfo::setupSimType() {
631	<	std::set<AtomType*>::iterator i;
632	<	std::set<AtomType*> atomTypes;
633	<	atomTypes = getUniqueAtomTypes();
725	>	// loop over the found atom types on this processor, and add their
726	>	// numerical idents to a vector:
727
728	<	int useLennardJones = 0;
729	<	int useElectrostatic = 0;
730	<	int useEAM = 0;
731	<	int useSC = 0;
639	<	int useCharge = 0;
640	<	int useDirectional = 0;
641	<	int useDipole = 0;
642	<	int useGayBerne = 0;
643	<	int useSticky = 0;
644	<	int useStickyPower = 0;
645	<	int useShape = 0;
646	<	int useFLARB = 0; //it is not in AtomType yet
647	<	int useDirectionalAtom = 0;
648	<	int useElectrostatics = 0;
649	<	//usePBC and useRF are from simParams
650	<	int usePBC = simParams_->getUsePeriodicBoundaryConditions();
651	<	int useRF;
652	<	int useSF;
653	<	std::string myMethod;
728	>	vector<int> foundTypes;
729	>	set<AtomType*>::iterator i;
730	>	for (i = atomTypes.begin(); i != atomTypes.end(); ++i)
731	>	foundTypes.push_back( (*i)->getIdent() );
732
733	<	// set the useRF logical
734	<	useRF = 0;
657	<	useSF = 0;
733	>	// count_local holds the number of found types on this processor
734	>	int count_local = foundTypes.size();
735
736	+	int nproc = MPI::COMM_WORLD.Get_size();
737
738	<	if (simParams_->haveElectrostaticSummationMethod()) {
739	<	std::string myMethod = simParams_->getElectrostaticSummationMethod();
740	<	toUpper(myMethod);
741	<	if (myMethod == "REACTION_FIELD") {
742	<	useRF=1;
743	<	} else {
744	<	if (myMethod == "SHIFTED_FORCE") {
745	<	useSF = 1;
746	<	}
747	<	}
738	>	// we need arrays to hold the counts and displacement vectors for
739	>	// all processors
740	>	vector<int> counts(nproc, 0);
741	>	vector<int> disps(nproc, 0);
742	>
743	>	// fill the counts array
744	>	MPI::COMM_WORLD.Allgather(&count_local, 1, MPI::INT, &counts[0],
745	>	1, MPI::INT);
746	>
747	>	// use the processor counts to compute the displacement array
748	>	disps[0] = 0;
749	>	int totalCount = counts[0];
750	>	for (int iproc = 1; iproc < nproc; iproc++) {
751	>	disps[iproc] = disps[iproc-1] + counts[iproc-1];
752	>	totalCount += counts[iproc];
753		}
754	+
755	+	// we need a (possibly redundant) set of all found types:
756	+	vector<int> ftGlobal(totalCount);
757	+
758	+	// now spray out the foundTypes to all the other processors:
759	+	MPI::COMM_WORLD.Allgatherv(&foundTypes[0], count_local, MPI::INT,
760	+	&ftGlobal[0], &counts[0], &disps[0],
761	+	MPI::INT);
762	+
763	+	vector<int>::iterator j;
764
765	+	// foundIdents is a stl set, so inserting an already found ident
766	+	// will have no effect.
767	+	set<int> foundIdents;
768	+
769	+	for (j = ftGlobal.begin(); j != ftGlobal.end(); ++j)
770	+	foundIdents.insert((*j));
771	+
772	+	// now iterate over the foundIdents and get the actual atom types
773	+	// that correspond to these:
774	+	set<int>::iterator it;
775	+	for (it = foundIdents.begin(); it != foundIdents.end(); ++it)
776	+	atomTypes.insert( forceField_->getAtomType((*it)) );
777	+
778	+	#endif
779	+
780	+	return atomTypes;
781	+	}
782	+
783	+	void SimInfo::setupSimVariables() {
784	+	useAtomicVirial_ = simParams_->getUseAtomicVirial();
785	+	// we only call setAccumulateBoxDipole if the accumulateBoxDipole
786	+	// parameter is true
787	+	calcBoxDipole_ = false;
788	+	if ( simParams_->haveAccumulateBoxDipole() )
789	+	if ( simParams_->getAccumulateBoxDipole() ) {
790	+	calcBoxDipole_ = true;
791	+	}
792	+
793	+	set<AtomType*>::iterator i;
794	+	set<AtomType*> atomTypes;
795	+	atomTypes = getSimulatedAtomTypes();
796	+	bool usesElectrostatic = false;
797	+	bool usesMetallic = false;
798	+	bool usesDirectional = false;
799	+	bool usesFluctuatingCharges =  false;
800		//loop over all of the atom types
801		for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
802	<	useLennardJones |= (*i)->isLennardJones();
803	<	useElectrostatic |= (*i)->isElectrostatic();
804	<	useEAM |= (*i)->isEAM();
805	<	useSC |= (*i)->isSC();
678	<	useCharge |= (*i)->isCharge();
679	<	useDirectional |= (*i)->isDirectional();
680	<	useDipole |= (*i)->isDipole();
681	<	useGayBerne |= (*i)->isGayBerne();
682	<	useSticky |= (*i)->isSticky();
683	<	useStickyPower |= (*i)->isStickyPower();
684	<	useShape |= (*i)->isShape();
802	>	usesElectrostatic |= (*i)->isElectrostatic();
803	>	usesMetallic |= (*i)->isMetal();
804	>	usesDirectional |= (*i)->isDirectional();
805	>	usesFluctuatingCharges |= (*i)->isFluctuatingCharge();
806		}
807
808	<	if (useSticky || useStickyPower || useDipole || useGayBerne || useShape) {
809	<	useDirectionalAtom = 1;
810	<	}
808	>	#ifdef IS_MPI
809	>	bool temp;
810	>	temp = usesDirectional;
811	>	MPI::COMM_WORLD.Allreduce(&temp, &usesDirectionalAtoms_, 1, MPI::BOOL,
812	>	MPI::LOR);
813	>
814	>	temp = usesMetallic;
815	>	MPI::COMM_WORLD.Allreduce(&temp, &usesMetallicAtoms_, 1, MPI::BOOL,
816	>	MPI::LOR);
817	>
818	>	temp = usesElectrostatic;
819	>	MPI::COMM_WORLD.Allreduce(&temp, &usesElectrostaticAtoms_, 1, MPI::BOOL,
820	>	MPI::LOR);
821
822	<	if (useCharge || useDipole) {
823	<	useElectrostatics = 1;
824	<	}
822	>	temp = usesFluctuatingCharges;
823	>	MPI::COMM_WORLD.Allreduce(&temp, &usesFluctuatingCharges_, 1, MPI::BOOL,
824	>	MPI::LOR);
825	>	#else
826
827	<	#ifdef IS_MPI
828	<	int temp;
827	>	usesDirectionalAtoms_ = usesDirectional;
828	>	usesMetallicAtoms_ = usesMetallic;
829	>	usesElectrostaticAtoms_ = usesElectrostatic;
830	>	usesFluctuatingCharges_ = usesFluctuatingCharges;
831
832	<	temp = usePBC;
833	<	MPI_Allreduce(&temp, &usePBC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
832	>	#endif
833	>
834	>	requiresPrepair_ = usesMetallicAtoms_ ? true : false;
835	>	requiresSkipCorrection_ = usesElectrostaticAtoms_ ? true : false;
836	>	requiresSelfCorrection_ = usesElectrostaticAtoms_ ? true : false;
837	>	}
838
701	–	temp = useDirectionalAtom;
702	–	MPI_Allreduce(&temp, &useDirectionalAtom, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
839
840	<	temp = useLennardJones;
841	<	MPI_Allreduce(&temp, &useLennardJones, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
840	>	vector<int> SimInfo::getGlobalAtomIndices() {
841	>	SimInfo::MoleculeIterator mi;
842	>	Molecule* mol;
843	>	Molecule::AtomIterator ai;
844	>	Atom* atom;
845
846	<	temp = useElectrostatics;
708	<	MPI_Allreduce(&temp, &useElectrostatics, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
709	<
710	<	temp = useCharge;
711	<	MPI_Allreduce(&temp, &useCharge, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
712	<
713	<	temp = useDipole;
714	<	MPI_Allreduce(&temp, &useDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
715	<
716	<	temp = useSticky;
717	<	MPI_Allreduce(&temp, &useSticky, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
718	<
719	<	temp = useStickyPower;
720	<	MPI_Allreduce(&temp, &useStickyPower, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
846	>	vector<int> GlobalAtomIndices(getNAtoms(), 0);
847
848	<	temp = useGayBerne;
849	<	MPI_Allreduce(&temp, &useGayBerne, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
848	>	for (mol = beginMolecule(mi); mol != NULL; mol  = nextMolecule(mi)) {
849	>
850	>	for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
851	>	GlobalAtomIndices[atom->getLocalIndex()] = atom->getGlobalIndex();
852	>	}
853	>	}
854	>	return GlobalAtomIndices;
855	>	}
856
725	–	temp = useEAM;
726	–	MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
857
858	<	temp = useSC;
859	<	MPI_Allreduce(&temp, &useSC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
860	<
861	<	temp = useShape;
862	<	MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
858	>	vector<int> SimInfo::getGlobalGroupIndices() {
859	>	SimInfo::MoleculeIterator mi;
860	>	Molecule* mol;
861	>	Molecule::CutoffGroupIterator ci;
862	>	CutoffGroup* cg;
863
864	<	temp = useFLARB;
865	<	MPI_Allreduce(&temp, &useFLARB, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
866	<
737	<	temp = useRF;
738	<	MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
739	<
740	<	temp = useSF;
741	<	MPI_Allreduce(&temp, &useSF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
742	<
743	<	#endif
744	<
745	<	fInfo_.SIM_uses_PBC = usePBC;
746	<	fInfo_.SIM_uses_DirectionalAtoms = useDirectionalAtom;
747	<	fInfo_.SIM_uses_LennardJones = useLennardJones;
748	<	fInfo_.SIM_uses_Electrostatics = useElectrostatics;
749	<	fInfo_.SIM_uses_Charges = useCharge;
750	<	fInfo_.SIM_uses_Dipoles = useDipole;
751	<	fInfo_.SIM_uses_Sticky = useSticky;
752	<	fInfo_.SIM_uses_StickyPower = useStickyPower;
753	<	fInfo_.SIM_uses_GayBerne = useGayBerne;
754	<	fInfo_.SIM_uses_EAM = useEAM;
755	<	fInfo_.SIM_uses_SC = useSC;
756	<	fInfo_.SIM_uses_Shapes = useShape;
757	<	fInfo_.SIM_uses_FLARB = useFLARB;
758	<	fInfo_.SIM_uses_RF = useRF;
759	<	fInfo_.SIM_uses_SF = useSF;
760	<
761	<	if( myMethod == "REACTION_FIELD") {
864	>	vector<int> GlobalGroupIndices;
865	>
866	>	for (mol = beginMolecule(mi); mol != NULL; mol  = nextMolecule(mi)) {
867
868	<	if (simParams_->haveDielectric()) {
869	<	fInfo_.dielect = simParams_->getDielectric();
870	<	} else {
871	<	sprintf(painCave.errMsg,
872	<	"SimSetup Error: No Dielectric constant was set.\n"
873	<	"\tYou are trying to use Reaction Field without"
769	<	"\tsetting a dielectric constant!\n");
770	<	painCave.isFatal = 1;
771	<	simError();
772	<	}
868	>	//local index of cutoff group is trivial, it only depends on the
869	>	//order of travesing
870	>	for (cg = mol->beginCutoffGroup(ci); cg != NULL;
871	>	cg = mol->nextCutoffGroup(ci)) {
872	>	GlobalGroupIndices.push_back(cg->getGlobalIndex());
873	>	}
874		}
875	<
875	>	return GlobalGroupIndices;
876		}
877
777	–	void SimInfo::setupFortranSim() {
778	–	int isError;
779	–	int nExclude;
780	–	std::vector<int> fortranGlobalGroupMembership;
781	–
782	–	nExclude = exclude_.getSize();
783	–	isError = 0;
878
879	<	//globalGroupMembership_ is filled by SimCreator
880	<	for (int i = 0; i < nGlobalAtoms_; i++) {
787	<	fortranGlobalGroupMembership.push_back(globalGroupMembership_[i] + 1);
788	<	}
879	>	void SimInfo::prepareTopology() {
880	>	int nExclude, nOneTwo, nOneThree, nOneFour;
881
882		//calculate mass ratio of cutoff group
791	–	std::vector<double> mfact;
883		SimInfo::MoleculeIterator mi;
884		Molecule* mol;
885		Molecule::CutoffGroupIterator ci;
886		CutoffGroup* cg;
887		Molecule::AtomIterator ai;
888		Atom* atom;
889	<	double totalMass;
889	>	RealType totalMass;
890
891	<	//to avoid memory reallocation, reserve enough space for mfact
892	<	mfact.reserve(getNCutoffGroups());
891	>	/**
892	>	* The mass factor is the relative mass of an atom to the total
893	>	* mass of the cutoff group it belongs to.  By default, all atoms
894	>	* are their own cutoff groups, and therefore have mass factors of
895	>	* 1.  We need some special handling for massless atoms, which
896	>	* will be treated as carrying the entire mass of the cutoff
897	>	* group.
898	>	*/
899	>	massFactors_.clear();
900	>	massFactors_.resize(getNAtoms(), 1.0);
901
902		for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
903	<	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
903	>	for (cg = mol->beginCutoffGroup(ci); cg != NULL;
904	>	cg = mol->nextCutoffGroup(ci)) {
905
906		totalMass = cg->getMass();
907		for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
908		// Check for massless groups - set mfact to 1 if true
909	<	if (totalMass != 0)
910	<	mfact.push_back(atom->getMass()/totalMass);
909	>	if (totalMass != 0)
910	>	massFactors_[atom->getLocalIndex()] = atom->getMass()/totalMass;
911		else
912	<	mfact.push_back( 1.0 );
912	>	massFactors_[atom->getLocalIndex()] = 1.0;
913		}
814	–
914		}
915		}
916
917	<	//fill ident array of local atoms (it is actually ident of AtomType, it is so confusing !!!)
819	<	std::vector<int> identArray;
917	>	// Build the identArray_
918
919	<	//to avoid memory reallocation, reserve enough space identArray
920	<	identArray.reserve(getNAtoms());
823	<
919	>	identArray_.clear();
920	>	identArray_.reserve(getNAtoms());
921		for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
922		for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
923	<	identArray.push_back(atom->getIdent());
923	>	identArray_.push_back(atom->getIdent());
924		}
925		}
829	–
830	–	//fill molMembershipArray
831	–	//molMembershipArray is filled by SimCreator
832	–	std::vector<int> molMembershipArray(nGlobalAtoms_);
833	–	for (int i = 0; i < nGlobalAtoms_; i++) {
834	–	molMembershipArray[i] = globalMolMembership_[i] + 1;
835	–	}
926
927	<	//setup fortran simulation
838	<	int nGlobalExcludes = 0;
839	<	int* globalExcludes = NULL;
840	<	int* excludeList = exclude_.getExcludeList();
841	<	setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0], &nExclude, excludeList ,
842	<	&nGlobalExcludes, globalExcludes, &molMembershipArray[0],
843	<	&mfact[0], &nCutoffGroups_, &fortranGlobalGroupMembership[0], &isError);
927	>	//scan topology
928
929	<	if( isError ){
929	>	nExclude = excludedInteractions_.getSize();
930	>	nOneTwo = oneTwoInteractions_.getSize();
931	>	nOneThree = oneThreeInteractions_.getSize();
932	>	nOneFour = oneFourInteractions_.getSize();
933
934	<	sprintf( painCave.errMsg,
935	<	"There was an error setting the simulation information in fortran.\n" );
936	<	painCave.isFatal = 1;
937	<	painCave.severity = OOPSE_ERROR;
851	<	simError();
852	<	}
934	>	int* excludeList = excludedInteractions_.getPairList();
935	>	int* oneTwoList = oneTwoInteractions_.getPairList();
936	>	int* oneThreeList = oneThreeInteractions_.getPairList();
937	>	int* oneFourList = oneFourInteractions_.getPairList();
938
939	<	#ifdef IS_MPI
855	<	sprintf( checkPointMsg,
856	<	"succesfully sent the simulation information to fortran.\n");
857	<	MPIcheckPoint();
858	<	#endif // is_mpi
859	<	}
860	<
861	<
862	<	#ifdef IS_MPI
863	<	void SimInfo::setupFortranParallel() {
864	<
865	<	//SimInfo is responsible for creating localToGlobalAtomIndex and localToGlobalGroupIndex
866	<	std::vector<int> localToGlobalAtomIndex(getNAtoms(), 0);
867	<	std::vector<int> localToGlobalCutoffGroupIndex;
868	<	SimInfo::MoleculeIterator mi;
869	<	Molecule::AtomIterator ai;
870	<	Molecule::CutoffGroupIterator ci;
871	<	Molecule* mol;
872	<	Atom* atom;
873	<	CutoffGroup* cg;
874	<	mpiSimData parallelData;
875	<	int isError;
876	<
877	<	for (mol = beginMolecule(mi); mol != NULL; mol  = nextMolecule(mi)) {
878	<
879	<	//local index(index in DataStorge) of atom is important
880	<	for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
881	<	localToGlobalAtomIndex[atom->getLocalIndex()] = atom->getGlobalIndex() + 1;
882	<	}
883	<
884	<	//local index of cutoff group is trivial, it only depends on the order of travesing
885	<	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
886	<	localToGlobalCutoffGroupIndex.push_back(cg->getGlobalIndex() + 1);
887	<	}
888	<
889	<	}
890	<
891	<	//fill up mpiSimData struct
892	<	parallelData.nMolGlobal = getNGlobalMolecules();
893	<	parallelData.nMolLocal = getNMolecules();
894	<	parallelData.nAtomsGlobal = getNGlobalAtoms();
895	<	parallelData.nAtomsLocal = getNAtoms();
896	<	parallelData.nGroupsGlobal = getNGlobalCutoffGroups();
897	<	parallelData.nGroupsLocal = getNCutoffGroups();
898	<	parallelData.myNode = worldRank;
899	<	MPI_Comm_size(MPI_COMM_WORLD, &(parallelData.nProcessors));
900	<
901	<	//pass mpiSimData struct and index arrays to fortran
902	<	setFsimParallel(&parallelData, &(parallelData.nAtomsLocal),
903	<	&localToGlobalAtomIndex[0],  &(parallelData.nGroupsLocal),
904	<	&localToGlobalCutoffGroupIndex[0], &isError);
905	<
906	<	if (isError) {
907	<	sprintf(painCave.errMsg,
908	<	"mpiRefresh errror: fortran didn't like something we gave it.\n");
909	<	painCave.isFatal = 1;
910	<	simError();
911	<	}
912	<
913	<	sprintf(checkPointMsg, " mpiRefresh successful.\n");
914	<	MPIcheckPoint();
915	<
916	<
917	<	}
918	<
919	<	#endif
920	<
921	<	void SimInfo::setupCutoff() {
922	<
923	<	// Check the cutoff policy
924	<	int cp =  TRADITIONAL_CUTOFF_POLICY;
925	<	if (simParams_->haveCutoffPolicy()) {
926	<	std::string myPolicy = simParams_->getCutoffPolicy();
927	<	toUpper(myPolicy);
928	<	if (myPolicy == "MIX") {
929	<	cp = MIX_CUTOFF_POLICY;
930	<	} else {
931	<	if (myPolicy == "MAX") {
932	<	cp = MAX_CUTOFF_POLICY;
933	<	} else {
934	<	if (myPolicy == "TRADITIONAL") {
935	<	cp = TRADITIONAL_CUTOFF_POLICY;
936	<	} else {
937	<	// throw error
938	<	sprintf( painCave.errMsg,
939	<	"SimInfo error: Unknown cutoffPolicy. (Input file specified %s .)\n\tcutoffPolicy must be one of: \"Mix\", \"Max\", or \"Traditional\".", myPolicy.c_str() );
940	<	painCave.isFatal = 1;
941	<	simError();
942	<	}
943	<	}
944	<	}
945	<	}
946	<	notifyFortranCutoffPolicy(&cp);
947	<
948	<	// Check the Skin Thickness for neighborlists
949	<	double skin;
950	<	if (simParams_->haveSkinThickness()) {
951	<	skin = simParams_->getSkinThickness();
952	<	notifyFortranSkinThickness(&skin);
953	<	}
954	<
955	<	// Check if the cutoff was set explicitly:
956	<	if (simParams_->haveCutoffRadius()) {
957	<	rcut_ = simParams_->getCutoffRadius();
958	<	if (simParams_->haveSwitchingRadius()) {
959	<	rsw_  = simParams_->getSwitchingRadius();
960	<	} else {
961	<	rsw_ = rcut_;
962	<	}
963	<	notifyFortranCutoffs(&rcut_, &rsw_);
964	<
965	<	} else {
966	<
967	<	// For electrostatic atoms, we'll assume a large safe value:
968	<	if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
969	<	sprintf(painCave.errMsg,
970	<	"SimCreator Warning: No value was set for the cutoffRadius.\n"
971	<	"\tOOPSE will use a default value of 15.0 angstroms"
972	<	"\tfor the cutoffRadius.\n");
973	<	painCave.isFatal = 0;
974	<	simError();
975	<	rcut_ = 15.0;
976	<
977	<	if (simParams_->haveElectrostaticSummationMethod()) {
978	<	std::string myMethod = simParams_->getElectrostaticSummationMethod();
979	<	toUpper(myMethod);
980	<	if (myMethod == "SHIFTED_POTENTIAL" || myMethod == "SHIFTED_FORCE") {
981	<	if (simParams_->haveSwitchingRadius()){
982	<	sprintf(painCave.errMsg,
983	<	"SimInfo Warning: A value was set for the switchingRadius\n"
984	<	"\teven though the electrostaticSummationMethod was\n"
985	<	"\tset to %s\n", myMethod.c_str());
986	<	painCave.isFatal = 1;
987	<	simError();
988	<	}
989	<	}
990	<	}
991	<
992	<	if (simParams_->haveSwitchingRadius()){
993	<	rsw_ = simParams_->getSwitchingRadius();
994	<	} else {
995	<	sprintf(painCave.errMsg,
996	<	"SimCreator Warning: No value was set for switchingRadius.\n"
997	<	"\tOOPSE will use a default value of\n"
998	<	"\t0.85 * cutoffRadius for the switchingRadius\n");
999	<	painCave.isFatal = 0;
1000	<	simError();
1001	<	rsw_ = 0.85 * rcut_;
1002	<	}
1003	<	notifyFortranCutoffs(&rcut_, &rsw_);
1004	<	} else {
1005	<	// We didn't set rcut explicitly, and we don't have electrostatic atoms, so
1006	<	// We'll punt and let fortran figure out the cutoffs later.
1007	<
1008	<	notifyFortranYouAreOnYourOwn();
1009	<
1010	<	}
1011	<	}
939	>	topologyDone_ = true;
940		}
941
1014	–	void SimInfo::setupElectrostaticSummationMethod( int isError ) {
1015	–
1016	–	int errorOut;
1017	–	int esm =  NONE;
1018	–	int sm = UNDAMPED;
1019	–	double alphaVal;
1020	–	double dielectric;
1021	–
1022	–	errorOut = isError;
1023	–	alphaVal = simParams_->getDampingAlpha();
1024	–	dielectric = simParams_->getDielectric();
1025	–
1026	–	if (simParams_->haveElectrostaticSummationMethod()) {
1027	–	std::string myMethod = simParams_->getElectrostaticSummationMethod();
1028	–	toUpper(myMethod);
1029	–	if (myMethod == "NONE") {
1030	–	esm = NONE;
1031	–	} else {
1032	–	if (myMethod == "SWITCHING_FUNCTION") {
1033	–	esm = SWITCHING_FUNCTION;
1034	–	} else {
1035	–	if (myMethod == "SHIFTED_POTENTIAL") {
1036	–	esm = SHIFTED_POTENTIAL;
1037	–	} else {
1038	–	if (myMethod == "SHIFTED_FORCE") {
1039	–	esm = SHIFTED_FORCE;
1040	–	} else {
1041	–	if (myMethod == "REACTION_FIELD") {
1042	–	esm = REACTION_FIELD;
1043	–	} else {
1044	–	// throw error
1045	–	sprintf( painCave.errMsg,
1046	–	"SimInfo error: Unknown electrostaticSummationMethod.\n"
1047	–	"\t(Input file specified %s .)\n"
1048	–	"\telectrostaticSummationMethod must be one of: \"none\",\n"
1049	–	"\t\"shifted_potential\", \"shifted_force\", or \n"
1050	–	"\t\"reaction_field\".\n", myMethod.c_str() );
1051	–	painCave.isFatal = 1;
1052	–	simError();
1053	–	}
1054	–	}
1055	–	}
1056	–	}
1057	–	}
1058	–	}
1059	–
1060	–	if (simParams_->haveElectrostaticScreeningMethod()) {
1061	–	std::string myScreen = simParams_->getElectrostaticScreeningMethod();
1062	–	toUpper(myScreen);
1063	–	if (myScreen == "UNDAMPED") {
1064	–	sm = UNDAMPED;
1065	–	} else {
1066	–	if (myScreen == "DAMPED") {
1067	–	sm = DAMPED;
1068	–	if (!simParams_->haveDampingAlpha()) {
1069	–	//throw error
1070	–	sprintf( painCave.errMsg,
1071	–	"SimInfo warning: dampingAlpha was not specified in the input file.\n"
1072	–	"\tA default value of %f (1/ang) will be used.\n", alphaVal);
1073	–	painCave.isFatal = 0;
1074	–	simError();
1075	–	}
1076	–	} else {
1077	–	// throw error
1078	–	sprintf( painCave.errMsg,
1079	–	"SimInfo error: Unknown electrostaticScreeningMethod.\n"
1080	–	"\t(Input file specified %s .)\n"
1081	–	"\telectrostaticScreeningMethod must be one of: \"undamped\"\n"
1082	–	"or \"damped\".\n", myScreen.c_str() );
1083	–	painCave.isFatal = 1;
1084	–	simError();
1085	–	}
1086	–	}
1087	–	}
1088	–
1089	–	// let's pass some summation method variables to fortran
1090	–	setElectrostaticSummationMethod( &esm );
1091	–	notifyFortranElectrostaticMethod( &esm );
1092	–	setScreeningMethod( &sm );
1093	–	setDampingAlpha( &alphaVal );
1094	–	setReactionFieldDielectric( &dielectric );
1095	–	initFortranFF( &errorOut );
1096	–	}
1097	–
1098	–	void SimInfo::setupSwitchingFunction() {
1099	–	int ft = CUBIC;
1100	–
1101	–	if (simParams_->haveSwitchingFunctionType()) {
1102	–	std::string funcType = simParams_->getSwitchingFunctionType();
1103	–	toUpper(funcType);
1104	–	if (funcType == "CUBIC") {
1105	–	ft = CUBIC;
1106	–	} else {
1107	–	if (funcType == "FIFTH_ORDER_POLYNOMIAL") {
1108	–	ft = FIFTH_ORDER_POLY;
1109	–	} else {
1110	–	// throw error
1111	–	sprintf( painCave.errMsg,
1112	–	"SimInfo error: Unknown switchingFunctionType. (Input file specified %s .)\n\tswitchingFunctionType must be one of: \"cubic\" or \"fifth_order_polynomial\".", funcType.c_str() );
1113	–	painCave.isFatal = 1;
1114	–	simError();
1115	–	}
1116	–	}
1117	–	}
1118	–
1119	–	// send switching function notification to switcheroo
1120	–	setFunctionType(&ft);
1121	–
1122	–	}
1123	–
942		void SimInfo::addProperty(GenericData* genData) {
943		properties_.addProperty(genData);
944		}
945
946	<	void SimInfo::removeProperty(const std::string& propName) {
946	>	void SimInfo::removeProperty(const string& propName) {
947		properties_.removeProperty(propName);
948		}
949
#	Line 1133 | Line 951 | namespace oopse {
951		properties_.clearProperties();
952		}
953
954	<	std::vector<std::string> SimInfo::getPropertyNames() {
954	>	vector<string> SimInfo::getPropertyNames() {
955		return properties_.getPropertyNames();
956		}
957
958	<	std::vector<GenericData*> SimInfo::getProperties() {
958	>	vector<GenericData*> SimInfo::getProperties() {
959		return properties_.getProperties();
960		}
961
962	<	GenericData* SimInfo::getPropertyByName(const std::string& propName) {
962	>	GenericData* SimInfo::getPropertyByName(const string& propName) {
963		return properties_.getPropertyByName(propName);
964		}
965
#	Line 1155 | Line 973 | namespace oopse {
973		Molecule* mol;
974		RigidBody* rb;
975		Atom* atom;
976	+	CutoffGroup* cg;
977		SimInfo::MoleculeIterator mi;
978		Molecule::RigidBodyIterator rbIter;
979	<	Molecule::AtomIterator atomIter;;
979	>	Molecule::AtomIterator atomIter;
980	>	Molecule::CutoffGroupIterator cgIter;
981
982		for (mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
983
984	<	for (atom = mol->beginAtom(atomIter); atom != NULL; atom = mol->nextAtom(atomIter)) {
984	>	for (atom = mol->beginAtom(atomIter); atom != NULL;
985	>	atom = mol->nextAtom(atomIter)) {
986		atom->setSnapshotManager(sman_);
987		}
988
989	<	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
989	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
990	>	rb = mol->nextRigidBody(rbIter)) {
991		rb->setSnapshotManager(sman_);
992		}
993	+
994	+	for (cg = mol->beginCutoffGroup(cgIter); cg != NULL;
995	+	cg = mol->nextCutoffGroup(cgIter)) {
996	+	cg->setSnapshotManager(sman_);
997	+	}
998		}
999
1000		}
1001
1175	–	Vector3d SimInfo::getComVel(){
1176	–	SimInfo::MoleculeIterator i;
1177	–	Molecule* mol;
1002
1003	<	Vector3d comVel(0.0);
1180	<	double totalMass = 0.0;
1181	<
1182	<
1183	<	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1184	<	double mass = mol->getMass();
1185	<	totalMass += mass;
1186	<	comVel += mass * mol->getComVel();
1187	<	}
1003	>	ostream& operator <<(ostream& o, SimInfo& info) {
1004
1189	–	#ifdef IS_MPI
1190	–	double tmpMass = totalMass;
1191	–	Vector3d tmpComVel(comVel);
1192	–	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1193	–	MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1194	–	#endif
1195	–
1196	–	comVel /= totalMass;
1197	–
1198	–	return comVel;
1199	–	}
1200	–
1201	–	Vector3d SimInfo::getCom(){
1202	–	SimInfo::MoleculeIterator i;
1203	–	Molecule* mol;
1204	–
1205	–	Vector3d com(0.0);
1206	–	double totalMass = 0.0;
1207	–
1208	–	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1209	–	double mass = mol->getMass();
1210	–	totalMass += mass;
1211	–	com += mass * mol->getCom();
1212	–	}
1213	–
1214	–	#ifdef IS_MPI
1215	–	double tmpMass = totalMass;
1216	–	Vector3d tmpCom(com);
1217	–	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1218	–	MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1219	–	#endif
1220	–
1221	–	com /= totalMass;
1222	–
1223	–	return com;
1224	–
1225	–	}
1226	–
1227	–	std::ostream& operator <<(std::ostream& o, SimInfo& info) {
1228	–
1005		return o;
1006		}
1007
1008	<
1009	<	/*
1010	<	Returns center of mass and center of mass velocity in one function call.
1011	<	*/
1012	<
1013	<	void SimInfo::getComAll(Vector3d &com, Vector3d &comVel){
1014	<	SimInfo::MoleculeIterator i;
1015	<	Molecule* mol;
1016	<
1017	<
1018	<	double totalMass = 0.0;
1019	<
1008	>
1009	>	StuntDouble* SimInfo::getIOIndexToIntegrableObject(int index) {
1010	>	if (index >= IOIndexToIntegrableObject.size()) {
1011	>	sprintf(painCave.errMsg,
1012	>	"SimInfo::getIOIndexToIntegrableObject Error: Integrable Object\n"
1013	>	"\tindex exceeds number of known objects!\n");
1014	>	painCave.isFatal = 1;
1015	>	simError();
1016	>	return NULL;
1017	>	} else
1018	>	return IOIndexToIntegrableObject.at(index);
1019	>	}
1020	>
1021	>	void SimInfo::setIOIndexToIntegrableObject(const vector<StuntDouble*>& v) {
1022	>	IOIndexToIntegrableObject= v;
1023	>	}
1024
1025	<	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1026	<	double mass = mol->getMass();
1247	<	totalMass += mass;
1248	<	com += mass * mol->getCom();
1249	<	comVel += mass * mol->getComVel();
1250	<	}
1251	<
1025	>	int SimInfo::getNGlobalConstraints() {
1026	>	int nGlobalConstraints;
1027		#ifdef IS_MPI
1028	<	double tmpMass = totalMass;
1029	<	Vector3d tmpCom(com);
1030	<	Vector3d tmpComVel(comVel);
1031	<	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1257	<	MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1258	<	MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1028	>	MPI_Allreduce(&nConstraints_, &nGlobalConstraints, 1, MPI_INT, MPI_SUM,
1029	>	MPI_COMM_WORLD);
1030	>	#else
1031	>	nGlobalConstraints =  nConstraints_;
1032		#endif
1033	<
1034	<	com /= totalMass;
1262	<	comVel /= totalMass;
1263	<	}
1264	<
1265	<	/*
1266	<	Return intertia tensor for entire system and angular momentum Vector.
1033	>	return nGlobalConstraints;
1034	>	}
1035
1036	+	}//end namespace OpenMD
1037
1269	–	[  Ixx -Ixy  -Ixz ]
1270	–	J =| -Iyx  Iyy  -Iyz |
1271	–	[ -Izx -Iyz   Izz ]
1272	–	*/
1273	–
1274	–	void SimInfo::getInertiaTensor(Mat3x3d &inertiaTensor, Vector3d &angularMomentum){
1275	–
1276	–
1277	–	double xx = 0.0;
1278	–	double yy = 0.0;
1279	–	double zz = 0.0;
1280	–	double xy = 0.0;
1281	–	double xz = 0.0;
1282	–	double yz = 0.0;
1283	–	Vector3d com(0.0);
1284	–	Vector3d comVel(0.0);
1285	–
1286	–	getComAll(com, comVel);
1287	–
1288	–	SimInfo::MoleculeIterator i;
1289	–	Molecule* mol;
1290	–
1291	–	Vector3d thisq(0.0);
1292	–	Vector3d thisv(0.0);
1293	–
1294	–	double thisMass = 0.0;
1295	–
1296	–
1297	–
1298	–
1299	–	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1300	–
1301	–	thisq = mol->getCom()-com;
1302	–	thisv = mol->getComVel()-comVel;
1303	–	thisMass = mol->getMass();
1304	–	// Compute moment of intertia coefficients.
1305	–	xx += thisq[0]*thisq[0]*thisMass;
1306	–	yy += thisq[1]*thisq[1]*thisMass;
1307	–	zz += thisq[2]*thisq[2]*thisMass;
1308	–
1309	–	// compute products of intertia
1310	–	xy += thisq[0]*thisq[1]*thisMass;
1311	–	xz += thisq[0]*thisq[2]*thisMass;
1312	–	yz += thisq[1]*thisq[2]*thisMass;
1313	–
1314	–	angularMomentum += cross( thisq, thisv ) * thisMass;
1315	–
1316	–	}
1317	–
1318	–
1319	–	inertiaTensor(0,0) = yy + zz;
1320	–	inertiaTensor(0,1) = -xy;
1321	–	inertiaTensor(0,2) = -xz;
1322	–	inertiaTensor(1,0) = -xy;
1323	–	inertiaTensor(1,1) = xx + zz;
1324	–	inertiaTensor(1,2) = -yz;
1325	–	inertiaTensor(2,0) = -xz;
1326	–	inertiaTensor(2,1) = -yz;
1327	–	inertiaTensor(2,2) = xx + yy;
1328	–
1329	–	#ifdef IS_MPI
1330	–	Mat3x3d tmpI(inertiaTensor);
1331	–	Vector3d tmpAngMom;
1332	–	MPI_Allreduce(tmpI.getArrayPointer(), inertiaTensor.getArrayPointer(),9,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1333	–	MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1334	–	#endif
1335	–
1336	–	return;
1337	–	}
1338	–
1339	–	//Returns the angular momentum of the system
1340	–	Vector3d SimInfo::getAngularMomentum(){
1341	–
1342	–	Vector3d com(0.0);
1343	–	Vector3d comVel(0.0);
1344	–	Vector3d angularMomentum(0.0);
1345	–
1346	–	getComAll(com,comVel);
1347	–
1348	–	SimInfo::MoleculeIterator i;
1349	–	Molecule* mol;
1350	–
1351	–	Vector3d thisr(0.0);
1352	–	Vector3d thisp(0.0);
1353	–
1354	–	double thisMass;
1355	–
1356	–	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1357	–	thisMass = mol->getMass();
1358	–	thisr = mol->getCom()-com;
1359	–	thisp = (mol->getComVel()-comVel)*thisMass;
1360	–
1361	–	angularMomentum += cross( thisr, thisp );
1362	–
1363	–	}
1364	–
1365	–	#ifdef IS_MPI
1366	–	Vector3d tmpAngMom;
1367	–	MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
1368	–	#endif
1369	–
1370	–	return angularMomentum;
1371	–	}
1372	–
1373	–
1374	–	}//end namespace oopse
1375	–

Comparing:
trunk/src/brains/SimInfo.cpp (property svn:keywords), Revision 770 by tim, Fri Dec 2 15:38:03 2005 UTC vs.
branches/development/src/brains/SimInfo.cpp (property svn:keywords), Revision 1779 by gezelter, Mon Aug 20 17:51:39 2012 UTC

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