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

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trunk/src/brains/SimInfo.cpp (file contents), Revision 2 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
branches/development/src/brains/SimInfo.cpp (file contents), Revision 1536 by gezelter, Wed Jan 5 14:49:05 2011 UTC

#	Line 1 | Line 1
1	<	#include <stdlib.h>
2	<	#include <string.h>
3	<	#include <math.h>
1	>	/*
2	>	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3	>	*
4	>	* The University of Notre Dame grants you ("Licensee") a
5	>	* non-exclusive, royalty free, license to use, modify and
6	>	* redistribute this software in source and binary code form, provided
7	>	* that the following conditions are met:
8	>	*
9	>	* 1. Redistributions of source code must retain the above copyright
10	>	*    notice, this list of conditions and the following disclaimer.
11	>	*
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.
16	>	*
17	>	* This software is provided "AS IS," without a warranty of any
18	>	* kind. All express or implied conditions, representations and
19	>	* warranties, including any implied warranty of merchantability,
20	>	* fitness for a particular purpose or non-infringement, are hereby
21	>	* excluded.  The University of Notre Dame and its licensors shall not
22	>	* be liable for any damages suffered by licensee as a result of
23	>	* using, modifying or distributing the software or its
24	>	* derivatives. In no event will the University of Notre Dame or its
25	>	* licensors be liable for any lost revenue, profit or data, or for
26	>	* direct, indirect, special, consequential, incidental or punitive
27	>	* damages, however caused and regardless of the theory of liability,
28	>	* arising out of the use of or inability to use software, even if the
29	>	* University of Notre Dame has been advised of the possibility of
30	>	* such damages.
31	>	*
32	>	* SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
33	>	* research, please cite the appropriate papers when you publish your
34	>	* work.  Good starting points are:
35	>	*
36	>	* [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).
37	>	* [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).
38	>	* [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).
39	>	* [4]  Vardeman & Gezelter, in progress (2009).
40	>	*/
41	>
42	>	/**
43	>	* @file SimInfo.cpp
44	>	* @author    tlin
45	>	* @date  11/02/2004
46	>	* @version 1.0
47	>	*/
48
49	<	#include <iostream>
50	<	using namespace std;
49	>	#include <algorithm>
50	>	#include <set>
51	>	#include <map>
52
53	<	#include "SimInfo.hpp"
54	<	#define __C
55	<	#include "fSimulation.h"
56	<	#include "simError.h"
53	>	#include "brains/SimInfo.hpp"
54	>	#include "math/Vector3.hpp"
55	>	#include "primitives/Molecule.hpp"
56	>	#include "primitives/StuntDouble.hpp"
57	>	#include "UseTheForce/DarkSide/neighborLists_interface.h"
58	>	#include "UseTheForce/doForces_interface.h"
59	>	#include "utils/MemoryUtils.hpp"
60	>	#include "utils/simError.h"
61	>	#include "selection/SelectionManager.hpp"
62	>	#include "io/ForceFieldOptions.hpp"
63	>	#include "UseTheForce/ForceField.hpp"
64	>	#include "nonbonded/SwitchingFunction.hpp"
65
13	–	#include "fortranWrappers.hpp"
14	–
15	–	#include "MatVec3.h"
16	–
66		#ifdef IS_MPI
67	<	#include "mpiSimulation.hpp"
68	<	#endif
67	>	#include "UseTheForce/mpiComponentPlan.h"
68	>	#include "UseTheForce/DarkSide/simParallel_interface.h"
69	>	#endif
70
71	<	inline double roundMe( double x ){
72	<	return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
73	<	}
74	<
75	<	inline double min( double a, double b ){
76	<	return (a < b ) ? a : b;
77	<	}
71	>	using namespace std;
72	>	namespace OpenMD {
73	>
74	>	SimInfo::SimInfo(ForceField* ff, Globals* simParams) :
75	>	forceField_(ff), simParams_(simParams),
76	>	ndf_(0), fdf_local(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
77	>	nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
78	>	nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
79	>	nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nInversions_(0),
80	>	nRigidBodies_(0), nIntegrableObjects_(0), nCutoffGroups_(0),
81	>	nConstraints_(0), sman_(NULL), fortranInitialized_(false),
82	>	calcBoxDipole_(false), useAtomicVirial_(true) {
83	>
84	>	MoleculeStamp* molStamp;
85	>	int nMolWithSameStamp;
86	>	int nCutoffAtoms = 0; // number of atoms belong to cutoff groups
87	>	int nGroups = 0;       //total cutoff groups defined in meta-data file
88	>	CutoffGroupStamp* cgStamp;
89	>	RigidBodyStamp* rbStamp;
90	>	int nRigidAtoms = 0;
91	>
92	>	vector<Component*> components = simParams->getComponents();
93	>
94	>	for (vector<Component*>::iterator i = components.begin(); i !=components.end(); ++i) {
95	>	molStamp = (*i)->getMoleculeStamp();
96	>	nMolWithSameStamp = (*i)->getNMol();
97	>
98	>	addMoleculeStamp(molStamp, nMolWithSameStamp);
99	>
100	>	//calculate atoms in molecules
101	>	nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;
102	>
103	>	//calculate atoms in cutoff groups
104	>	int nAtomsInGroups = 0;
105	>	int nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
106	>
107	>	for (int j=0; j < nCutoffGroupsInStamp; j++) {
108	>	cgStamp = molStamp->getCutoffGroupStamp(j);
109	>	nAtomsInGroups += cgStamp->getNMembers();
110	>	}
111	>
112	>	nGroups += nCutoffGroupsInStamp * nMolWithSameStamp;
113	>
114	>	nCutoffAtoms += nAtomsInGroups * nMolWithSameStamp;
115	>
116	>	//calculate atoms in rigid bodies
117	>	int nAtomsInRigidBodies = 0;
118	>	int nRigidBodiesInStamp = molStamp->getNRigidBodies();
119	>
120	>	for (int j=0; j < nRigidBodiesInStamp; j++) {
121	>	rbStamp = molStamp->getRigidBodyStamp(j);
122	>	nAtomsInRigidBodies += rbStamp->getNMembers();
123	>	}
124	>
125	>	nGlobalRigidBodies_ += nRigidBodiesInStamp * nMolWithSameStamp;
126	>	nRigidAtoms += nAtomsInRigidBodies * nMolWithSameStamp;
127	>
128	>	}
129	>
130	>	//every free atom (atom does not belong to cutoff groups) is a cutoff
131	>	//group therefore the total number of cutoff groups in the system is
132	>	//equal to the total number of atoms minus number of atoms belong to
133	>	//cutoff group defined in meta-data file plus the number of cutoff
134	>	//groups defined in meta-data file
135	>	nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
136	>
137	>	//every free atom (atom does not belong to rigid bodies) is an
138	>	//integrable object therefore the total number of integrable objects
139	>	//in the system is equal to the total number of atoms minus number of
140	>	//atoms belong to rigid body defined in meta-data file plus the number
141	>	//of rigid bodies defined in meta-data file
142	>	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms
143	>	+ nGlobalRigidBodies_;
144	>
145	>	nGlobalMols_ = molStampIds_.size();
146	>	molToProcMap_.resize(nGlobalMols_);
147	>	}
148	>
149	>	SimInfo::~SimInfo() {
150	>	map<int, Molecule*>::iterator i;
151	>	for (i = molecules_.begin(); i != molecules_.end(); ++i) {
152	>	delete i->second;
153	>	}
154	>	molecules_.clear();
155	>
156	>	delete sman_;
157	>	delete simParams_;
158	>	delete forceField_;
159	>	}
160
29	–	SimInfo* currentInfo;
161
162	<	SimInfo::SimInfo(){
163	<
164	<	n_constraints = 0;
165	<	nZconstraints = 0;
166	<	n_oriented = 0;
167	<	n_dipoles = 0;
168	<	ndf = 0;
169	<	ndfRaw = 0;
170	<	nZconstraints = 0;
171	<	the_integrator = NULL;
172	<	setTemp = 0;
173	<	thermalTime = 0.0;
174	<	currentTime = 0.0;
175	<	rCut = 0.0;
176	<	rSw = 0.0;
177	<
178	<	haveRcut = 0;
179	<	haveRsw = 0;
180	<	boxIsInit = 0;
162	>	bool SimInfo::addMolecule(Molecule* mol) {
163	>	MoleculeIterator i;
164	>
165	>	i = molecules_.find(mol->getGlobalIndex());
166	>	if (i == molecules_.end() ) {
167	>
168	>	molecules_.insert(make_pair(mol->getGlobalIndex(), mol));
169	>
170	>	nAtoms_ += mol->getNAtoms();
171	>	nBonds_ += mol->getNBonds();
172	>	nBends_ += mol->getNBends();
173	>	nTorsions_ += mol->getNTorsions();
174	>	nInversions_ += mol->getNInversions();
175	>	nRigidBodies_ += mol->getNRigidBodies();
176	>	nIntegrableObjects_ += mol->getNIntegrableObjects();
177	>	nCutoffGroups_ += mol->getNCutoffGroups();
178	>	nConstraints_ += mol->getNConstraintPairs();
179	>
180	>	addInteractionPairs(mol);
181	>
182	>	return true;
183	>	} else {
184	>	return false;
185	>	}
186	>	}
187
188	<	resetTime = 1e99;
188	>	bool SimInfo::removeMolecule(Molecule* mol) {
189	>	MoleculeIterator i;
190	>	i = molecules_.find(mol->getGlobalIndex());
191
192	<	orthoRhombic = 0;
54	<	orthoTolerance = 1E-6;
55	<	useInitXSstate = true;
192	>	if (i != molecules_.end() ) {
193
194	<	usePBC = 0;
195	<	useLJ = 0;
196	<	useSticky = 0;
197	<	useCharges = 0;
198	<	useDipoles = 0;
199	<	useReactionField = 0;
200	<	useGB = 0;
201	<	useEAM = 0;
202	<	useSolidThermInt = 0;
203	<	useLiquidThermInt = 0;
204	<
68	<	haveCutoffGroups = false;
69	<
70	<	excludes = Exclude::Instance();
71	<
72	<	myConfiguration = new SimState();
194	>	assert(mol == i->second);
195	>
196	>	nAtoms_ -= mol->getNAtoms();
197	>	nBonds_ -= mol->getNBonds();
198	>	nBends_ -= mol->getNBends();
199	>	nTorsions_ -= mol->getNTorsions();
200	>	nInversions_ -= mol->getNInversions();
201	>	nRigidBodies_ -= mol->getNRigidBodies();
202	>	nIntegrableObjects_ -= mol->getNIntegrableObjects();
203	>	nCutoffGroups_ -= mol->getNCutoffGroups();
204	>	nConstraints_ -= mol->getNConstraintPairs();
205
206	<	has_minimizer = false;
207	<	the_minimizer =NULL;
206	>	removeInteractionPairs(mol);
207	>	molecules_.erase(mol->getGlobalIndex());
208
209	<	ngroup = 0;
209	>	delete mol;
210	>
211	>	return true;
212	>	} else {
213	>	return false;
214	>	}
215	>	}
216
217	<	wrapMeSimInfo( this );
218	<	}
217	>
218	>	Molecule* SimInfo::beginMolecule(MoleculeIterator& i) {
219	>	i = molecules_.begin();
220	>	return i == molecules_.end() ? NULL : i->second;
221	>	}
222
223	+	Molecule* SimInfo::nextMolecule(MoleculeIterator& i) {
224	+	++i;
225	+	return i == molecules_.end() ? NULL : i->second;
226	+	}
227
83	–	SimInfo::~SimInfo(){
228
229	<	delete myConfiguration;
229	>	void SimInfo::calcNdf() {
230	>	int ndf_local;
231	>	MoleculeIterator i;
232	>	vector<StuntDouble*>::iterator j;
233	>	Molecule* mol;
234	>	StuntDouble* integrableObject;
235
236	<	map<string, GenericData*>::iterator i;
237	<
238	<	for(i = properties.begin(); i != properties.end(); i++)
239	<	delete (*i).second;
236	>	ndf_local = 0;
237	>
238	>	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
239	>	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
240	>	integrableObject = mol->nextIntegrableObject(j)) {
241
242	<	}
242	>	ndf_local += 3;
243
244	<	void SimInfo::setBox(double newBox[3]) {
245	<
246	<	int i, j;
247	<	double tempMat[3][3];
244	>	if (integrableObject->isDirectional()) {
245	>	if (integrableObject->isLinear()) {
246	>	ndf_local += 2;
247	>	} else {
248	>	ndf_local += 3;
249	>	}
250	>	}
251	>
252	>	}
253	>	}
254	>
255	>	// n_constraints is local, so subtract them on each processor
256	>	ndf_local -= nConstraints_;
257
258	<	for(i=0; i<3; i++)
259	<	for (j=0; j<3; j++) tempMat[i][j] = 0.0;;
258	>	#ifdef IS_MPI
259	>	MPI_Allreduce(&ndf_local,&ndf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
260	>	#else
261	>	ndf_ = ndf_local;
262	>	#endif
263
264	<	tempMat[0][0] = newBox[0];
265	<	tempMat[1][1] = newBox[1];
266	<	tempMat[2][2] = newBox[2];
264	>	// nZconstraints_ is global, as are the 3 COM translations for the
265	>	// entire system:
266	>	ndf_ = ndf_ - 3 - nZconstraint_;
267
268	<	setBoxM( tempMat );
268	>	}
269
270	<	}
271	<
272	<	void SimInfo::setBoxM( double theBox[3][3] ){
273	<
274	<	int i, j;
275	<	double FortranHmat[9]; // to preserve compatibility with Fortran the
276	<	// ordering in the array is as follows:
115	<	// [ 0 3 6 ]
116	<	// [ 1 4 7 ]
117	<	// [ 2 5 8 ]
118	<	double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
119	<
120	<	if( !boxIsInit ) boxIsInit = 1;
121	<
122	<	for(i=0; i < 3; i++)
123	<	for (j=0; j < 3; j++) Hmat[i][j] = theBox[i][j];
124	<
125	<	calcBoxL();
126	<	calcHmatInv();
127	<
128	<	for(i=0; i < 3; i++) {
129	<	for (j=0; j < 3; j++) {
130	<	FortranHmat[3*j + i] = Hmat[i][j];
131	<	FortranHmatInv[3*j + i] = HmatInv[i][j];
132	<	}
270	>	int SimInfo::getFdf() {
271	>	#ifdef IS_MPI
272	>	MPI_Allreduce(&fdf_local,&fdf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
273	>	#else
274	>	fdf_ = fdf_local;
275	>	#endif
276	>	return fdf_;
277		}
278	+
279	+	void SimInfo::calcNdfRaw() {
280	+	int ndfRaw_local;
281
282	<	setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic);
283	<
284	<	}
285	<
282	>	MoleculeIterator i;
283	>	vector<StuntDouble*>::iterator j;
284	>	Molecule* mol;
285	>	StuntDouble* integrableObject;
286
287	<	void SimInfo::getBoxM (double theBox[3][3]) {
287	>	// Raw degrees of freedom that we have to set
288	>	ndfRaw_local = 0;
289	>
290	>	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
291	>	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
292	>	integrableObject = mol->nextIntegrableObject(j)) {
293
294	<	int i, j;
143	<	for(i=0; i<3; i++)
144	<	for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j];
145	<	}
294	>	ndfRaw_local += 3;
295
296	<
297	<	void SimInfo::scaleBox(double scale) {
298	<	double theBox[3][3];
299	<	int i, j;
300	<
301	<	// cerr << "Scaling box by " << scale << "\n";
302	<
303	<	for(i=0; i<3; i++)
155	<	for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j]*scale;
156	<
157	<	setBoxM(theBox);
158	<
159	<	}
160	<
161	<	void SimInfo::calcHmatInv( void ) {
162	<
163	<	int oldOrtho;
164	<	int i,j;
165	<	double smallDiag;
166	<	double tol;
167	<	double sanity[3][3];
168	<
169	<	invertMat3( Hmat, HmatInv );
170	<
171	<	// check to see if Hmat is orthorhombic
172	<
173	<	oldOrtho = orthoRhombic;
174	<
175	<	smallDiag = fabs(Hmat[0][0]);
176	<	if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]);
177	<	if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]);
178	<	tol = smallDiag * orthoTolerance;
179	<
180	<	orthoRhombic = 1;
181	<
182	<	for (i = 0; i < 3; i++ ) {
183	<	for (j = 0 ; j < 3; j++) {
184	<	if (i != j) {
185	<	if (orthoRhombic) {
186	<	if ( fabs(Hmat[i][j]) >= tol) orthoRhombic = 0;
187	<	}
296	>	if (integrableObject->isDirectional()) {
297	>	if (integrableObject->isLinear()) {
298	>	ndfRaw_local += 2;
299	>	} else {
300	>	ndfRaw_local += 3;
301	>	}
302	>	}
303	>
304		}
305		}
190	–	}
191	–
192	–	if( oldOrtho != orthoRhombic ){
306
307	<	if( orthoRhombic ) {
308	<	sprintf( painCave.errMsg,
309	<	"OOPSE is switching from the default Non-Orthorhombic\n"
310	<	"\tto the faster Orthorhombic periodic boundary computations.\n"
311	<	"\tThis is usually a good thing, but if you wan't the\n"
199	<	"\tNon-Orthorhombic computations, make the orthoBoxTolerance\n"
200	<	"\tvariable ( currently set to %G ) smaller.\n",
201	<	orthoTolerance);
202	<	painCave.severity = OOPSE_INFO;
203	<	simError();
204	<	}
205	<	else {
206	<	sprintf( painCave.errMsg,
207	<	"OOPSE is switching from the faster Orthorhombic to the more\n"
208	<	"\tflexible Non-Orthorhombic periodic boundary computations.\n"
209	<	"\tThis is usually because the box has deformed under\n"
210	<	"\tNPTf integration. If you wan't to live on the edge with\n"
211	<	"\tthe Orthorhombic computations, make the orthoBoxTolerance\n"
212	<	"\tvariable ( currently set to %G ) larger.\n",
213	<	orthoTolerance);
214	<	painCave.severity = OOPSE_WARNING;
215	<	simError();
216	<	}
307	>	#ifdef IS_MPI
308	>	MPI_Allreduce(&ndfRaw_local,&ndfRaw_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
309	>	#else
310	>	ndfRaw_ = ndfRaw_local;
311	>	#endif
312		}
218	–	}
313
314	<	void SimInfo::calcBoxL( void ){
314	>	void SimInfo::calcNdfTrans() {
315	>	int ndfTrans_local;
316
317	<	double dx, dy, dz, dsq;
317	>	ndfTrans_local = 3 * nIntegrableObjects_ - nConstraints_;
318
224	–	// boxVol = Determinant of Hmat
319
320	<	boxVol = matDet3( Hmat );
320	>	#ifdef IS_MPI
321	>	MPI_Allreduce(&ndfTrans_local,&ndfTrans_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
322	>	#else
323	>	ndfTrans_ = ndfTrans_local;
324	>	#endif
325
326	<	// boxLx
327	<
328	<	dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0];
231	<	dsq = dx*dx + dy*dy + dz*dz;
232	<	boxL[0] = sqrt( dsq );
233	<	//maxCutoff = 0.5 * boxL[0];
326	>	ndfTrans_ = ndfTrans_ - 3 - nZconstraint_;
327	>
328	>	}
329
330	<	// boxLy
331	<
332	<	dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1];
333	<	dsq = dx*dx + dy*dy + dz*dz;
334	<	boxL[1] = sqrt( dsq );
335	<	//if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1];
330	>	void SimInfo::addInteractionPairs(Molecule* mol) {
331	>	ForceFieldOptions& options_ = forceField_->getForceFieldOptions();
332	>	vector<Bond*>::iterator bondIter;
333	>	vector<Bend*>::iterator bendIter;
334	>	vector<Torsion*>::iterator torsionIter;
335	>	vector<Inversion*>::iterator inversionIter;
336	>	Bond* bond;
337	>	Bend* bend;
338	>	Torsion* torsion;
339	>	Inversion* inversion;
340	>	int a;
341	>	int b;
342	>	int c;
343	>	int d;
344
345	+	// atomGroups can be used to add special interaction maps between
346	+	// groups of atoms that are in two separate rigid bodies.
347	+	// However, most site-site interactions between two rigid bodies
348	+	// are probably not special, just the ones between the physically
349	+	// bonded atoms.  Interactions *within* a single rigid body should
350	+	// always be excluded.  These are done at the bottom of this
351	+	// function.
352
353	<	// boxLz
354	<
355	<	dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2];
356	<	dsq = dx*dx + dy*dy + dz*dz;
357	<	boxL[2] = sqrt( dsq );
358	<	//if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
353	>	map<int, set<int> > atomGroups;
354	>	Molecule::RigidBodyIterator rbIter;
355	>	RigidBody* rb;
356	>	Molecule::IntegrableObjectIterator ii;
357	>	StuntDouble* integrableObject;
358	>
359	>	for (integrableObject = mol->beginIntegrableObject(ii);
360	>	integrableObject != NULL;
361	>	integrableObject = mol->nextIntegrableObject(ii)) {
362	>
363	>	if (integrableObject->isRigidBody()) {
364	>	rb = static_cast<RigidBody*>(integrableObject);
365	>	vector<Atom*> atoms = rb->getAtoms();
366	>	set<int> rigidAtoms;
367	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
368	>	rigidAtoms.insert(atoms[i]->getGlobalIndex());
369	>	}
370	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
371	>	atomGroups.insert(map<int, set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
372	>	}
373	>	} else {
374	>	set<int> oneAtomSet;
375	>	oneAtomSet.insert(integrableObject->getGlobalIndex());
376	>	atomGroups.insert(map<int, set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
377	>	}
378	>	}
379	>
380	>	for (bond= mol->beginBond(bondIter); bond != NULL;
381	>	bond = mol->nextBond(bondIter)) {
382
383	<	//calculate the max cutoff
384	<	maxCutoff =  calcMaxCutOff();
385	<
386	<	checkCutOffs();
383	>	a = bond->getAtomA()->getGlobalIndex();
384	>	b = bond->getAtomB()->getGlobalIndex();
385	>
386	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
387	>	oneTwoInteractions_.addPair(a, b);
388	>	} else {
389	>	excludedInteractions_.addPair(a, b);
390	>	}
391	>	}
392
393	<	}
393	>	for (bend= mol->beginBend(bendIter); bend != NULL;
394	>	bend = mol->nextBend(bendIter)) {
395
396	+	a = bend->getAtomA()->getGlobalIndex();
397	+	b = bend->getAtomB()->getGlobalIndex();
398	+	c = bend->getAtomC()->getGlobalIndex();
399	+
400	+	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
401	+	oneTwoInteractions_.addPair(a, b);
402	+	oneTwoInteractions_.addPair(b, c);
403	+	} else {
404	+	excludedInteractions_.addPair(a, b);
405	+	excludedInteractions_.addPair(b, c);
406	+	}
407
408	<	double SimInfo::calcMaxCutOff(){
408	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
409	>	oneThreeInteractions_.addPair(a, c);
410	>	} else {
411	>	excludedInteractions_.addPair(a, c);
412	>	}
413	>	}
414
415	<	double ri[3], rj[3], rk[3];
416	<	double rij[3], rjk[3], rki[3];
262	<	double minDist;
415	>	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL;
416	>	torsion = mol->nextTorsion(torsionIter)) {
417
418	<	ri[0] = Hmat[0][0];
419	<	ri[1] = Hmat[1][0];
420	<	ri[2] = Hmat[2][0];
418	>	a = torsion->getAtomA()->getGlobalIndex();
419	>	b = torsion->getAtomB()->getGlobalIndex();
420	>	c = torsion->getAtomC()->getGlobalIndex();
421	>	d = torsion->getAtomD()->getGlobalIndex();
422
423	<	rj[0] = Hmat[0][1];
424	<	rj[1] = Hmat[1][1];
425	<	rj[2] = Hmat[2][1];
423	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
424	>	oneTwoInteractions_.addPair(a, b);
425	>	oneTwoInteractions_.addPair(b, c);
426	>	oneTwoInteractions_.addPair(c, d);
427	>	} else {
428	>	excludedInteractions_.addPair(a, b);
429	>	excludedInteractions_.addPair(b, c);
430	>	excludedInteractions_.addPair(c, d);
431	>	}
432
433	<	rk[0] = Hmat[0][2];
434	<	rk[1] = Hmat[1][2];
435	<	rk[2] = Hmat[2][2];
436	<
437	<	crossProduct3(ri, rj, rij);
438	<	distXY = dotProduct3(rk,rij) / norm3(rij);
433	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
434	>	oneThreeInteractions_.addPair(a, c);
435	>	oneThreeInteractions_.addPair(b, d);
436	>	} else {
437	>	excludedInteractions_.addPair(a, c);
438	>	excludedInteractions_.addPair(b, d);
439	>	}
440
441	<	crossProduct3(rj,rk, rjk);
442	<	distYZ = dotProduct3(ri,rjk) / norm3(rjk);
441	>	if (options_.havevdw14scale() || options_.haveelectrostatic14scale()) {
442	>	oneFourInteractions_.addPair(a, d);
443	>	} else {
444	>	excludedInteractions_.addPair(a, d);
445	>	}
446	>	}
447
448	<	crossProduct3(rk,ri, rki);
449	<	distZX = dotProduct3(rj,rki) / norm3(rki);
448	>	for (inversion= mol->beginInversion(inversionIter); inversion != NULL;
449	>	inversion = mol->nextInversion(inversionIter)) {
450
451	<	minDist = min(min(distXY, distYZ), distZX);
452	<	return minDist/2;
453	<
454	<	}
451	>	a = inversion->getAtomA()->getGlobalIndex();
452	>	b = inversion->getAtomB()->getGlobalIndex();
453	>	c = inversion->getAtomC()->getGlobalIndex();
454	>	d = inversion->getAtomD()->getGlobalIndex();
455
456	<	void SimInfo::wrapVector( double thePos[3] ){
456	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
457	>	oneTwoInteractions_.addPair(a, b);
458	>	oneTwoInteractions_.addPair(a, c);
459	>	oneTwoInteractions_.addPair(a, d);
460	>	} else {
461	>	excludedInteractions_.addPair(a, b);
462	>	excludedInteractions_.addPair(a, c);
463	>	excludedInteractions_.addPair(a, d);
464	>	}
465
466	<	int i;
467	<	double scaled[3];
466	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
467	>	oneThreeInteractions_.addPair(b, c);
468	>	oneThreeInteractions_.addPair(b, d);
469	>	oneThreeInteractions_.addPair(c, d);
470	>	} else {
471	>	excludedInteractions_.addPair(b, c);
472	>	excludedInteractions_.addPair(b, d);
473	>	excludedInteractions_.addPair(c, d);
474	>	}
475	>	}
476
477	<	if( !orthoRhombic ){
478	<	// calc the scaled coordinates.
479	<
477	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
478	>	rb = mol->nextRigidBody(rbIter)) {
479	>	vector<Atom*> atoms = rb->getAtoms();
480	>	for (int i = 0; i < static_cast<int>(atoms.size()) -1 ; ++i) {
481	>	for (int j = i + 1; j < static_cast<int>(atoms.size()); ++j) {
482	>	a = atoms[i]->getGlobalIndex();
483	>	b = atoms[j]->getGlobalIndex();
484	>	excludedInteractions_.addPair(a, b);
485	>	}
486	>	}
487	>	}
488
299	–	matVecMul3(HmatInv, thePos, scaled);
300	–
301	–	for(i=0; i<3; i++)
302	–	scaled[i] -= roundMe(scaled[i]);
303	–
304	–	// calc the wrapped real coordinates from the wrapped scaled coordinates
305	–
306	–	matVecMul3(Hmat, scaled, thePos);
307	–
489		}
309	–	else{
310	–	// calc the scaled coordinates.
311	–
312	–	for(i=0; i<3; i++)
313	–	scaled[i] = thePos[i]*HmatInv[i][i];
314	–
315	–	// wrap the scaled coordinates
316	–
317	–	for(i=0; i<3; i++)
318	–	scaled[i] -= roundMe(scaled[i]);
319	–
320	–	// calc the wrapped real coordinates from the wrapped scaled coordinates
321	–
322	–	for(i=0; i<3; i++)
323	–	thePos[i] = scaled[i]*Hmat[i][i];
324	–	}
325	–
326	–	}
490
491	+	void SimInfo::removeInteractionPairs(Molecule* mol) {
492	+	ForceFieldOptions& options_ = forceField_->getForceFieldOptions();
493	+	vector<Bond*>::iterator bondIter;
494	+	vector<Bend*>::iterator bendIter;
495	+	vector<Torsion*>::iterator torsionIter;
496	+	vector<Inversion*>::iterator inversionIter;
497	+	Bond* bond;
498	+	Bend* bend;
499	+	Torsion* torsion;
500	+	Inversion* inversion;
501	+	int a;
502	+	int b;
503	+	int c;
504	+	int d;
505
506	<	int SimInfo::getNDF(){
507	<	int ndf_local;
506	>	map<int, set<int> > atomGroups;
507	>	Molecule::RigidBodyIterator rbIter;
508	>	RigidBody* rb;
509	>	Molecule::IntegrableObjectIterator ii;
510	>	StuntDouble* integrableObject;
511	>
512	>	for (integrableObject = mol->beginIntegrableObject(ii);
513	>	integrableObject != NULL;
514	>	integrableObject = mol->nextIntegrableObject(ii)) {
515	>
516	>	if (integrableObject->isRigidBody()) {
517	>	rb = static_cast<RigidBody*>(integrableObject);
518	>	vector<Atom*> atoms = rb->getAtoms();
519	>	set<int> rigidAtoms;
520	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
521	>	rigidAtoms.insert(atoms[i]->getGlobalIndex());
522	>	}
523	>	for (int i = 0; i < static_cast<int>(atoms.size()); ++i) {
524	>	atomGroups.insert(map<int, set<int> >::value_type(atoms[i]->getGlobalIndex(), rigidAtoms));
525	>	}
526	>	} else {
527	>	set<int> oneAtomSet;
528	>	oneAtomSet.insert(integrableObject->getGlobalIndex());
529	>	atomGroups.insert(map<int, set<int> >::value_type(integrableObject->getGlobalIndex(), oneAtomSet));
530	>	}
531	>	}
532
533	<	ndf_local = 0;
534	<
535	<	for(int i = 0; i < integrableObjects.size(); i++){
536	<	ndf_local += 3;
537	<	if (integrableObjects[i]->isDirectional()) {
538	<	if (integrableObjects[i]->isLinear())
539	<	ndf_local += 2;
540	<	else
541	<	ndf_local += 3;
533	>	for (bond= mol->beginBond(bondIter); bond != NULL;
534	>	bond = mol->nextBond(bondIter)) {
535	>
536	>	a = bond->getAtomA()->getGlobalIndex();
537	>	b = bond->getAtomB()->getGlobalIndex();
538	>
539	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
540	>	oneTwoInteractions_.removePair(a, b);
541	>	} else {
542	>	excludedInteractions_.removePair(a, b);
543	>	}
544		}
342	–	}
545
546	<	// n_constraints is local, so subtract them on each processor:
546	>	for (bend= mol->beginBend(bendIter); bend != NULL;
547	>	bend = mol->nextBend(bendIter)) {
548
549	<	ndf_local -= n_constraints;
549	>	a = bend->getAtomA()->getGlobalIndex();
550	>	b = bend->getAtomB()->getGlobalIndex();
551	>	c = bend->getAtomC()->getGlobalIndex();
552	>
553	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
554	>	oneTwoInteractions_.removePair(a, b);
555	>	oneTwoInteractions_.removePair(b, c);
556	>	} else {
557	>	excludedInteractions_.removePair(a, b);
558	>	excludedInteractions_.removePair(b, c);
559	>	}
560
561	<	#ifdef IS_MPI
562	<	MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
563	<	#else
564	<	ndf = ndf_local;
565	<	#endif
561	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
562	>	oneThreeInteractions_.removePair(a, c);
563	>	} else {
564	>	excludedInteractions_.removePair(a, c);
565	>	}
566	>	}
567
568	<	// nZconstraints is global, as are the 3 COM translations for the
569	<	// entire system:
568	>	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL;
569	>	torsion = mol->nextTorsion(torsionIter)) {
570
571	<	ndf = ndf - 3 - nZconstraints;
571	>	a = torsion->getAtomA()->getGlobalIndex();
572	>	b = torsion->getAtomB()->getGlobalIndex();
573	>	c = torsion->getAtomC()->getGlobalIndex();
574	>	d = torsion->getAtomD()->getGlobalIndex();
575	>
576	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
577	>	oneTwoInteractions_.removePair(a, b);
578	>	oneTwoInteractions_.removePair(b, c);
579	>	oneTwoInteractions_.removePair(c, d);
580	>	} else {
581	>	excludedInteractions_.removePair(a, b);
582	>	excludedInteractions_.removePair(b, c);
583	>	excludedInteractions_.removePair(c, d);
584	>	}
585
586	<	return ndf;
587	<	}
586	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
587	>	oneThreeInteractions_.removePair(a, c);
588	>	oneThreeInteractions_.removePair(b, d);
589	>	} else {
590	>	excludedInteractions_.removePair(a, c);
591	>	excludedInteractions_.removePair(b, d);
592	>	}
593
594	<	int SimInfo::getNDFraw() {
595	<	int ndfRaw_local;
594	>	if (options_.havevdw14scale() || options_.haveelectrostatic14scale()) {
595	>	oneFourInteractions_.removePair(a, d);
596	>	} else {
597	>	excludedInteractions_.removePair(a, d);
598	>	}
599	>	}
600
601	<	// Raw degrees of freedom that we have to set
602	<	ndfRaw_local = 0;
601	>	for (inversion= mol->beginInversion(inversionIter); inversion != NULL;
602	>	inversion = mol->nextInversion(inversionIter)) {
603
604	<	for(int i = 0; i < integrableObjects.size(); i++){
605	<	ndfRaw_local += 3;
606	<	if (integrableObjects[i]->isDirectional()) {
607	<	if (integrableObjects[i]->isLinear())
608	<	ndfRaw_local += 2;
609	<	else
610	<	ndfRaw_local += 3;
604	>	a = inversion->getAtomA()->getGlobalIndex();
605	>	b = inversion->getAtomB()->getGlobalIndex();
606	>	c = inversion->getAtomC()->getGlobalIndex();
607	>	d = inversion->getAtomD()->getGlobalIndex();
608	>
609	>	if (options_.havevdw12scale() || options_.haveelectrostatic12scale()) {
610	>	oneTwoInteractions_.removePair(a, b);
611	>	oneTwoInteractions_.removePair(a, c);
612	>	oneTwoInteractions_.removePair(a, d);
613	>	} else {
614	>	excludedInteractions_.removePair(a, b);
615	>	excludedInteractions_.removePair(a, c);
616	>	excludedInteractions_.removePair(a, d);
617	>	}
618	>
619	>	if (options_.havevdw13scale() || options_.haveelectrostatic13scale()) {
620	>	oneThreeInteractions_.removePair(b, c);
621	>	oneThreeInteractions_.removePair(b, d);
622	>	oneThreeInteractions_.removePair(c, d);
623	>	} else {
624	>	excludedInteractions_.removePair(b, c);
625	>	excludedInteractions_.removePair(b, d);
626	>	excludedInteractions_.removePair(c, d);
627	>	}
628		}
629	+
630	+	for (rb = mol->beginRigidBody(rbIter); rb != NULL;
631	+	rb = mol->nextRigidBody(rbIter)) {
632	+	vector<Atom*> atoms = rb->getAtoms();
633	+	for (int i = 0; i < static_cast<int>(atoms.size()) -1 ; ++i) {
634	+	for (int j = i + 1; j < static_cast<int>(atoms.size()); ++j) {
635	+	a = atoms[i]->getGlobalIndex();
636	+	b = atoms[j]->getGlobalIndex();
637	+	excludedInteractions_.removePair(a, b);
638	+	}
639	+	}
640	+	}
641	+
642		}
643	+
644	+
645	+	void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) {
646	+	int curStampId;
647
648	<	#ifdef IS_MPI
649	<	MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
380	<	#else
381	<	ndfRaw = ndfRaw_local;
382	<	#endif
648	>	//index from 0
649	>	curStampId = moleculeStamps_.size();
650
651	<	return ndfRaw;
652	<	}
651	>	moleculeStamps_.push_back(molStamp);
652	>	molStampIds_.insert(molStampIds_.end(), nmol, curStampId);
653	>	}
654
387	–	int SimInfo::getNDFtranslational() {
388	–	int ndfTrans_local;
655
656	<	ndfTrans_local = 3 * integrableObjects.size() - n_constraints;
656	>	/**
657	>	* update
658	>	*
659	>	*  Performs the global checks and variable settings after the
660	>	*  objects have been created.
661	>	*
662	>	*/
663	>	void SimInfo::update() {
664	>	setupSimVariables();
665	>	calcNdf();
666	>	calcNdfRaw();
667	>	calcNdfTrans();
668	>	}
669	>
670	>	/**
671	>	* getSimulatedAtomTypes
672	>	*
673	>	* Returns an STL set of AtomType* that are actually present in this
674	>	* simulation.  Must query all processors to assemble this information.
675	>	*
676	>	*/
677	>	set<AtomType*> SimInfo::getSimulatedAtomTypes() {
678	>	SimInfo::MoleculeIterator mi;
679	>	Molecule* mol;
680	>	Molecule::AtomIterator ai;
681	>	Atom* atom;
682	>	set<AtomType*> atomTypes;
683	>
684	>	for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
685	>	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
686	>	atomTypes.insert(atom->getAtomType());
687	>	}
688	>	}
689
392	–
690		#ifdef IS_MPI
394	–	MPI_Allreduce(&ndfTrans_local,&ndfTrans,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
395	–	#else
396	–	ndfTrans = ndfTrans_local;
397	–	#endif
691
692	<	ndfTrans = ndfTrans - 3 - nZconstraints;
692	>	// loop over the found atom types on this processor, and add their
693	>	// numerical idents to a vector:
694
695	<	return ndfTrans;
696	<	}
695	>	vector<int> foundTypes;
696	>	set<AtomType*>::iterator i;
697	>	for (i = atomTypes.begin(); i != atomTypes.end(); ++i)
698	>	foundTypes.push_back( (*i)->getIdent() );
699
700	<	int SimInfo::getTotIntegrableObjects() {
701	<	int nObjs_local;
406	<	int nObjs;
700	>	// count_local holds the number of found types on this processor
701	>	int count_local = foundTypes.size();
702
703	<	nObjs_local =  integrableObjects.size();
703	>	// count holds the total number of found types on all processors
704	>	// (some will be redundant with the ones found locally):
705	>	int count;
706	>	MPI::COMM_WORLD.Allreduce(&count_local, &count, 1, MPI::INT, MPI::SUM);
707
708	+	// create a vector to hold the globally found types, and resize it:
709	+	vector<int> ftGlobal;
710	+	ftGlobal.resize(count);
711	+	vector<int> counts;
712
713	<	#ifdef IS_MPI
714	<	MPI_Allreduce(&nObjs_local,&nObjs,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
715	<	#else
716	<	nObjs = nObjs_local;
415	<	#endif
713	>	int nproc = MPI::COMM_WORLD.Get_size();
714	>	counts.resize(nproc);
715	>	vector<int> disps;
716	>	disps.resize(nproc);
717
718	+	// now spray out the foundTypes to all the other processors:
719	+
720	+	MPI::COMM_WORLD.Allgatherv(&foundTypes[0], count_local, MPI::INT,
721	+	&ftGlobal[0], &counts[0], &disps[0], MPI::INT);
722
723	<	return nObjs;
724	<	}
723	>	// foundIdents is a stl set, so inserting an already found ident
724	>	// will have no effect.
725	>	set<int> foundIdents;
726	>	vector<int>::iterator j;
727	>	for (j = ftGlobal.begin(); j != ftGlobal.end(); ++j)
728	>	foundIdents.insert((*j));
729	>
730	>	// now iterate over the foundIdents and get the actual atom types
731	>	// that correspond to these:
732	>	set<int>::iterator it;
733	>	for (it = foundIdents.begin(); it != foundIdents.end(); ++it)
734	>	atomTypes.insert( forceField_->getAtomType((*it)) );
735	>
736	>	#endif
737	>
738	>	return atomTypes;
739	>	}
740
741	<	void SimInfo::refreshSim(){
741	>	void SimInfo::setupSimVariables() {
742	>	useAtomicVirial_ = simParams_->getUseAtomicVirial();
743	>	// we only call setAccumulateBoxDipole if the accumulateBoxDipole parameter is true
744	>	calcBoxDipole_ = false;
745	>	if ( simParams_->haveAccumulateBoxDipole() )
746	>	if ( simParams_->getAccumulateBoxDipole() ) {
747	>	calcBoxDipole_ = true;
748	>	}
749
750	<	simtype fInfo;
751	<	int isError;
752	<	int n_global;
753	<	int* excl;
750	>	set<AtomType*>::iterator i;
751	>	set<AtomType*> atomTypes;
752	>	atomTypes = getSimulatedAtomTypes();
753	>	int usesElectrostatic = 0;
754	>	int usesMetallic = 0;
755	>	int usesDirectional = 0;
756	>	//loop over all of the atom types
757	>	for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
758	>	usesElectrostatic |= (*i)->isElectrostatic();
759	>	usesMetallic |= (*i)->isMetal();
760	>	usesDirectional |= (*i)->isDirectional();
761	>	}
762
763	<	fInfo.dielect = 0.0;
763	>	#ifdef IS_MPI
764	>	int temp;
765	>	temp = usesDirectional;
766	>	MPI_Allreduce(&temp, &usesDirectionalAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
767
768	<	if( useDipoles ){
769	<	if( useReactionField )fInfo.dielect = dielectric;
432	<	}
768	>	temp = usesMetallic;
769	>	MPI_Allreduce(&temp, &usesMetallicAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
770
771	<	fInfo.SIM_uses_PBC = usePBC;
772	<	//fInfo.SIM_uses_LJ = 0;
436	<	fInfo.SIM_uses_LJ = useLJ;
437	<	fInfo.SIM_uses_sticky = useSticky;
438	<	//fInfo.SIM_uses_sticky = 0;
439	<	fInfo.SIM_uses_charges = useCharges;
440	<	fInfo.SIM_uses_dipoles = useDipoles;
441	<	//fInfo.SIM_uses_dipoles = 0;
442	<	fInfo.SIM_uses_RF = useReactionField;
443	<	//fInfo.SIM_uses_RF = 0;
444	<	fInfo.SIM_uses_GB = useGB;
445	<	fInfo.SIM_uses_EAM = useEAM;
446	<
447	<	n_exclude = excludes->getSize();
448	<	excl = excludes->getFortranArray();
449	<
450	<	#ifdef IS_MPI
451	<	n_global = mpiSim->getNAtomsGlobal();
452	<	#else
453	<	n_global = n_atoms;
771	>	temp = usesElectrostatic;
772	>	MPI_Allreduce(&temp, &usesElectrostaticAtoms_, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
773		#endif
774	<
775	<	isError = 0;
776	<
777	<	getFortranGroupArrays(this, FglobalGroupMembership, mfact);
778	<	//it may not be a good idea to pass the address of first element in vector
779	<	//since c++ standard does not require vector to be stored continuously in meomory
780	<	//Most of the compilers will organize the memory of vector continuously
462	<	setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl,
463	<	&nGlobalExcludes, globalExcludes, molMembershipArray,
464	<	&mfact[0], &ngroup, &FglobalGroupMembership[0], &isError);
774	>	fInfo_.SIM_uses_PBC = usesPeriodicBoundaries_;
775	>	fInfo_.SIM_uses_DirectionalAtoms = usesDirectionalAtoms_;
776	>	fInfo_.SIM_uses_MetallicAtoms = usesMetallicAtoms_;
777	>	fInfo_.SIM_requires_SkipCorrection = usesElectrostaticAtoms_;
778	>	fInfo_.SIM_requires_SelfCorrection = usesElectrostaticAtoms_;
779	>	fInfo_.SIM_uses_AtomicVirial = usesAtomicVirial_;
780	>	}
781
782	<	if( isError ){
782	>	void SimInfo::setupFortran() {
783	>	int isError;
784	>	int nExclude, nOneTwo, nOneThree, nOneFour;
785	>	vector<int> fortranGlobalGroupMembership;
786
787	<	sprintf( painCave.errMsg,
469	<	"There was an error setting the simulation information in fortran.\n" );
470	<	painCave.isFatal = 1;
471	<	painCave.severity = OOPSE_ERROR;
472	<	simError();
473	<	}
474	<
475	<	#ifdef IS_MPI
476	<	sprintf( checkPointMsg,
477	<	"succesfully sent the simulation information to fortran.\n");
478	<	MPIcheckPoint();
479	<	#endif // is_mpi
480	<
481	<	this->ndf = this->getNDF();
482	<	this->ndfRaw = this->getNDFraw();
483	<	this->ndfTrans = this->getNDFtranslational();
484	<	}
787	>	isError = 0;
788
789	<	void SimInfo::setDefaultRcut( double theRcut ){
790	<
791	<	haveRcut = 1;
792	<	rCut = theRcut;
490	<	rList = rCut + 1.0;
491	<
492	<	notifyFortranCutOffs( &rCut, &rSw, &rList );
493	<	}
789	>	//globalGroupMembership_ is filled by SimCreator
790	>	for (int i = 0; i < nGlobalAtoms_; i++) {
791	>	fortranGlobalGroupMembership.push_back(globalGroupMembership_[i] + 1);
792	>	}
793
794	<	void SimInfo::setDefaultRcut( double theRcut, double theRsw ){
794	>	//calculate mass ratio of cutoff group
795	>	vector<RealType> mfact;
796	>	SimInfo::MoleculeIterator mi;
797	>	Molecule* mol;
798	>	Molecule::CutoffGroupIterator ci;
799	>	CutoffGroup* cg;
800	>	Molecule::AtomIterator ai;
801	>	Atom* atom;
802	>	RealType totalMass;
803
804	<	rSw = theRsw;
805	<	setDefaultRcut( theRcut );
806	<	}
804	>	//to avoid memory reallocation, reserve enough space for mfact
805	>	mfact.reserve(getNCutoffGroups());
806	>
807	>	for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
808	>	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
809
810	+	totalMass = cg->getMass();
811	+	for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
812	+	// Check for massless groups - set mfact to 1 if true
813	+	if (totalMass != 0)
814	+	mfact.push_back(atom->getMass()/totalMass);
815	+	else
816	+	mfact.push_back( 1.0 );
817	+	}
818	+	}
819	+	}
820
821	<	void SimInfo::checkCutOffs( void ){
822	<
823	<	if( boxIsInit ){
821	>	//fill ident array of local atoms (it is actually ident of
822	>	//AtomType, it is so confusing !!!)
823	>	vector<int> identArray;
824	>
825	>	//to avoid memory reallocation, reserve enough space identArray
826	>	identArray.reserve(getNAtoms());
827
828	<	//we need to check cutOffs against the box
829	<
830	<	if( rCut > maxCutoff ){
831	<	sprintf( painCave.errMsg,
510	<	"cutoffRadius is too large for the current periodic box.\n"
511	<	"\tCurrent Value of cutoffRadius = %G at time %G\n "
512	<	"\tThis is larger than half of at least one of the\n"
513	<	"\tperiodic box vectors.  Right now, the Box matrix is:\n"
514	<	"\n"
515	<	"\t[ %G %G %G ]\n"
516	<	"\t[ %G %G %G ]\n"
517	<	"\t[ %G %G %G ]\n",
518	<	rCut, currentTime,
519	<	Hmat[0][0], Hmat[0][1], Hmat[0][2],
520	<	Hmat[1][0], Hmat[1][1], Hmat[1][2],
521	<	Hmat[2][0], Hmat[2][1], Hmat[2][2]);
522	<	painCave.severity = OOPSE_ERROR;
523	<	painCave.isFatal = 1;
524	<	simError();
828	>	for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
829	>	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
830	>	identArray.push_back(atom->getIdent());
831	>	}
832		}
526	–	} else {
527	–	// initialize this stuff before using it, OK?
528	–	sprintf( painCave.errMsg,
529	–	"Trying to check cutoffs without a box.\n"
530	–	"\tOOPSE should have better programmers than that.\n" );
531	–	painCave.severity = OOPSE_ERROR;
532	–	painCave.isFatal = 1;
533	–	simError();
534	–	}
535	–
536	–	}
833
834	<	void SimInfo::addProperty(GenericData* prop){
834	>	//fill molMembershipArray
835	>	//molMembershipArray is filled by SimCreator
836	>	vector<int> molMembershipArray(nGlobalAtoms_);
837	>	for (int i = 0; i < nGlobalAtoms_; i++) {
838	>	molMembershipArray[i] = globalMolMembership_[i] + 1;
839	>	}
840	>
841	>	//setup fortran simulation
842
843	<	map<string, GenericData*>::iterator result;
844	<	result = properties.find(prop->getID());
845	<
846	<	//we can't simply use  properties[prop->getID()] = prop,
847	<	//it will cause memory leak if we already contain a propery which has the same name of prop
848	<
849	<	if(result != properties.end()){
843	>	nExclude = excludedInteractions_.getSize();
844	>	nOneTwo = oneTwoInteractions_.getSize();
845	>	nOneThree = oneThreeInteractions_.getSize();
846	>	nOneFour = oneFourInteractions_.getSize();
847	>
848	>	int* excludeList = excludedInteractions_.getPairList();
849	>	int* oneTwoList = oneTwoInteractions_.getPairList();
850	>	int* oneThreeList = oneThreeInteractions_.getPairList();
851	>	int* oneFourList = oneFourInteractions_.getPairList();
852	>
853	>	setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0],
854	>	&nExclude, excludeList,
855	>	&nOneTwo, oneTwoList,
856	>	&nOneThree, oneThreeList,
857	>	&nOneFour, oneFourList,
858	>	&molMembershipArray[0], &mfact[0], &nCutoffGroups_,
859	>	&fortranGlobalGroupMembership[0], &isError);
860
861	<	delete (*result).second;
549	<	(*result).second = prop;
861	>	if( isError ){
862
863	<	}
864	<	else{
863	>	sprintf( painCave.errMsg,
864	>	"There was an error setting the simulation information in fortran.\n" );
865	>	painCave.isFatal = 1;
866	>	painCave.severity = OPENMD_ERROR;
867	>	simError();
868	>	}
869	>
870	>
871	>	sprintf( checkPointMsg,
872	>	"succesfully sent the simulation information to fortran.\n");
873	>
874	>	errorCheckPoint();
875	>
876	>	// Setup number of neighbors in neighbor list if present
877	>	if (simParams_->haveNeighborListNeighbors()) {
878	>	int nlistNeighbors = simParams_->getNeighborListNeighbors();
879	>	setNeighbors(&nlistNeighbors);
880	>	}
881	>
882	>	#ifdef IS_MPI
883	>	//SimInfo is responsible for creating localToGlobalAtomIndex and
884	>	//localToGlobalGroupIndex
885	>	vector<int> localToGlobalAtomIndex(getNAtoms(), 0);
886	>	vector<int> localToGlobalCutoffGroupIndex;
887	>	mpiSimData parallelData;
888
889	<	properties[prop->getID()] = prop;
889	>	for (mol = beginMolecule(mi); mol != NULL; mol  = nextMolecule(mi)) {
890
891	<	}
892	<
893	<	}
891	>	//local index(index in DataStorge) of atom is important
892	>	for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
893	>	localToGlobalAtomIndex[atom->getLocalIndex()] = atom->getGlobalIndex() + 1;
894	>	}
895
896	<	GenericData* SimInfo::getProperty(const string& propName){
897	<
898	<	map<string, GenericData*>::iterator result;
899	<
900	<	//string lowerCaseName = ();
901	<
566	<	result = properties.find(propName);
567	<
568	<	if(result != properties.end())
569	<	return (*result).second;
570	<	else
571	<	return NULL;
572	<	}
896	>	//local index of cutoff group is trivial, it only depends on the order of travesing
897	>	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
898	>	localToGlobalCutoffGroupIndex.push_back(cg->getGlobalIndex() + 1);
899	>	}
900	>
901	>	}
902
903	+	//fill up mpiSimData struct
904	+	parallelData.nMolGlobal = getNGlobalMolecules();
905	+	parallelData.nMolLocal = getNMolecules();
906	+	parallelData.nAtomsGlobal = getNGlobalAtoms();
907	+	parallelData.nAtomsLocal = getNAtoms();
908	+	parallelData.nGroupsGlobal = getNGlobalCutoffGroups();
909	+	parallelData.nGroupsLocal = getNCutoffGroups();
910	+	parallelData.myNode = worldRank;
911	+	MPI_Comm_size(MPI_COMM_WORLD, &(parallelData.nProcessors));
912
913	<	void SimInfo::getFortranGroupArrays(SimInfo* info,
914	<	vector<int>& FglobalGroupMembership,
915	<	vector<double>& mfact){
916	<
579	<	Molecule* myMols;
580	<	Atom** myAtoms;
581	<	int numAtom;
582	<	double mtot;
583	<	int numMol;
584	<	int numCutoffGroups;
585	<	CutoffGroup* myCutoffGroup;
586	<	vector<CutoffGroup*>::iterator iterCutoff;
587	<	Atom* cutoffAtom;
588	<	vector<Atom*>::iterator iterAtom;
589	<	int atomIndex;
590	<	double totalMass;
591	<
592	<	mfact.clear();
593	<	FglobalGroupMembership.clear();
594	<
913	>	//pass mpiSimData struct and index arrays to fortran
914	>	setFsimParallel(&parallelData, &(parallelData.nAtomsLocal),
915	>	&localToGlobalAtomIndex[0],  &(parallelData.nGroupsLocal),
916	>	&localToGlobalCutoffGroupIndex[0], &isError);
917
918	<	// Fix the silly fortran indexing problem
918	>	if (isError) {
919	>	sprintf(painCave.errMsg,
920	>	"mpiRefresh errror: fortran didn't like something we gave it.\n");
921	>	painCave.isFatal = 1;
922	>	simError();
923	>	}
924	>
925	>	sprintf(checkPointMsg, " mpiRefresh successful.\n");
926	>	errorCheckPoint();
927	>	#endif
928	>
929	>	initFortranFF(&isError);
930	>	if (isError) {
931	>	sprintf(painCave.errMsg,
932	>	"initFortranFF errror: fortran didn't like something we gave it.\n");
933	>	painCave.isFatal = 1;
934	>	simError();
935	>	}
936	>	fortranInitialized_ = true;
937	>	}
938	>
939	>	void SimInfo::addProperty(GenericData* genData) {
940	>	properties_.addProperty(genData);
941	>	}
942	>
943	>	void SimInfo::removeProperty(const string& propName) {
944	>	properties_.removeProperty(propName);
945	>	}
946	>
947	>	void SimInfo::clearProperties() {
948	>	properties_.clearProperties();
949	>	}
950	>
951	>	vector<string> SimInfo::getPropertyNames() {
952	>	return properties_.getPropertyNames();
953	>	}
954	>
955	>	vector<GenericData*> SimInfo::getProperties() {
956	>	return properties_.getProperties();
957	>	}
958	>
959	>	GenericData* SimInfo::getPropertyByName(const string& propName) {
960	>	return properties_.getPropertyByName(propName);
961	>	}
962	>
963	>	void SimInfo::setSnapshotManager(SnapshotManager* sman) {
964	>	if (sman_ == sman) {
965	>	return;
966	>	}
967	>	delete sman_;
968	>	sman_ = sman;
969	>
970	>	Molecule* mol;
971	>	RigidBody* rb;
972	>	Atom* atom;
973	>	SimInfo::MoleculeIterator mi;
974	>	Molecule::RigidBodyIterator rbIter;
975	>	Molecule::AtomIterator atomIter;;
976	>
977	>	for (mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
978	>
979	>	for (atom = mol->beginAtom(atomIter); atom != NULL; atom = mol->nextAtom(atomIter)) {
980	>	atom->setSnapshotManager(sman_);
981	>	}
982	>
983	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
984	>	rb->setSnapshotManager(sman_);
985	>	}
986	>	}
987	>
988	>	}
989	>
990	>	Vector3d SimInfo::getComVel(){
991	>	SimInfo::MoleculeIterator i;
992	>	Molecule* mol;
993	>
994	>	Vector3d comVel(0.0);
995	>	RealType totalMass = 0.0;
996	>
997	>
998	>	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
999	>	RealType mass = mol->getMass();
1000	>	totalMass += mass;
1001	>	comVel += mass * mol->getComVel();
1002	>	}
1003	>
1004		#ifdef IS_MPI
1005	<	numAtom = mpiSim->getNAtomsGlobal();
1006	<	#else
1007	<	numAtom = n_atoms;
1005	>	RealType tmpMass = totalMass;
1006	>	Vector3d tmpComVel(comVel);
1007	>	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1008	>	MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1009		#endif
602	–	for (int i = 0; i < numAtom; i++)
603	–	FglobalGroupMembership.push_back(globalGroupMembership[i] + 1);
604	–
1010
1011	<	myMols = info->molecules;
607	<	numMol = info->n_mol;
608	<	for(int i  = 0; i < numMol; i++){
609	<	numCutoffGroups = myMols[i].getNCutoffGroups();
610	<	for(myCutoffGroup =myMols[i].beginCutoffGroup(iterCutoff);
611	<	myCutoffGroup != NULL;
612	<	myCutoffGroup =myMols[i].nextCutoffGroup(iterCutoff)){
1011	>	comVel /= totalMass;
1012
1013	<	totalMass = myCutoffGroup->getMass();
1013	>	return comVel;
1014	>	}
1015	>
1016	>	Vector3d SimInfo::getCom(){
1017	>	SimInfo::MoleculeIterator i;
1018	>	Molecule* mol;
1019	>
1020	>	Vector3d com(0.0);
1021	>	RealType totalMass = 0.0;
1022	>
1023	>	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1024	>	RealType mass = mol->getMass();
1025	>	totalMass += mass;
1026	>	com += mass * mol->getCom();
1027	>	}
1028	>
1029	>	#ifdef IS_MPI
1030	>	RealType tmpMass = totalMass;
1031	>	Vector3d tmpCom(com);
1032	>	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1033	>	MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1034	>	#endif
1035	>
1036	>	com /= totalMass;
1037	>
1038	>	return com;
1039	>
1040	>	}
1041	>
1042	>	ostream& operator <<(ostream& o, SimInfo& info) {
1043	>
1044	>	return o;
1045	>	}
1046	>
1047	>
1048	>	/*
1049	>	Returns center of mass and center of mass velocity in one function call.
1050	>	*/
1051	>
1052	>	void SimInfo::getComAll(Vector3d &com, Vector3d &comVel){
1053	>	SimInfo::MoleculeIterator i;
1054	>	Molecule* mol;
1055
1056	<	for(cutoffAtom = myCutoffGroup->beginAtom(iterAtom);
1057	<	cutoffAtom != NULL;
1058	<	cutoffAtom = myCutoffGroup->nextAtom(iterAtom)){
1059	<	mfact.push_back(cutoffAtom->getMass()/totalMass);
1056	>
1057	>	RealType totalMass = 0.0;
1058	>
1059	>
1060	>	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1061	>	RealType mass = mol->getMass();
1062	>	totalMass += mass;
1063	>	com += mass * mol->getCom();
1064	>	comVel += mass * mol->getComVel();
1065		}
1066	+
1067	+	#ifdef IS_MPI
1068	+	RealType tmpMass = totalMass;
1069	+	Vector3d tmpCom(com);
1070	+	Vector3d tmpComVel(comVel);
1071	+	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1072	+	MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1073	+	MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1074	+	#endif
1075	+
1076	+	com /= totalMass;
1077	+	comVel /= totalMass;
1078	+	}
1079	+
1080	+	/*
1081	+	Return intertia tensor for entire system and angular momentum Vector.
1082	+
1083	+
1084	+	[  Ixx -Ixy  -Ixz ]
1085	+	J =| -Iyx  Iyy  -Iyz |
1086	+	[ -Izx -Iyz   Izz ]
1087	+	*/
1088	+
1089	+	void SimInfo::getInertiaTensor(Mat3x3d &inertiaTensor, Vector3d &angularMomentum){
1090	+
1091	+
1092	+	RealType xx = 0.0;
1093	+	RealType yy = 0.0;
1094	+	RealType zz = 0.0;
1095	+	RealType xy = 0.0;
1096	+	RealType xz = 0.0;
1097	+	RealType yz = 0.0;
1098	+	Vector3d com(0.0);
1099	+	Vector3d comVel(0.0);
1100	+
1101	+	getComAll(com, comVel);
1102	+
1103	+	SimInfo::MoleculeIterator i;
1104	+	Molecule* mol;
1105	+
1106	+	Vector3d thisq(0.0);
1107	+	Vector3d thisv(0.0);
1108	+
1109	+	RealType thisMass = 0.0;
1110	+
1111	+
1112	+
1113	+
1114	+	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1115	+
1116	+	thisq = mol->getCom()-com;
1117	+	thisv = mol->getComVel()-comVel;
1118	+	thisMass = mol->getMass();
1119	+	// Compute moment of intertia coefficients.
1120	+	xx += thisq[0]*thisq[0]*thisMass;
1121	+	yy += thisq[1]*thisq[1]*thisMass;
1122	+	zz += thisq[2]*thisq[2]*thisMass;
1123	+
1124	+	// compute products of intertia
1125	+	xy += thisq[0]*thisq[1]*thisMass;
1126	+	xz += thisq[0]*thisq[2]*thisMass;
1127	+	yz += thisq[1]*thisq[2]*thisMass;
1128	+
1129	+	angularMomentum += cross( thisq, thisv ) * thisMass;
1130	+
1131	+	}
1132	+
1133	+
1134	+	inertiaTensor(0,0) = yy + zz;
1135	+	inertiaTensor(0,1) = -xy;
1136	+	inertiaTensor(0,2) = -xz;
1137	+	inertiaTensor(1,0) = -xy;
1138	+	inertiaTensor(1,1) = xx + zz;
1139	+	inertiaTensor(1,2) = -yz;
1140	+	inertiaTensor(2,0) = -xz;
1141	+	inertiaTensor(2,1) = -yz;
1142	+	inertiaTensor(2,2) = xx + yy;
1143	+
1144	+	#ifdef IS_MPI
1145	+	Mat3x3d tmpI(inertiaTensor);
1146	+	Vector3d tmpAngMom;
1147	+	MPI_Allreduce(tmpI.getArrayPointer(), inertiaTensor.getArrayPointer(),9,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1148	+	MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1149	+	#endif
1150	+
1151	+	return;
1152	+	}
1153	+
1154	+	//Returns the angular momentum of the system
1155	+	Vector3d SimInfo::getAngularMomentum(){
1156	+
1157	+	Vector3d com(0.0);
1158	+	Vector3d comVel(0.0);
1159	+	Vector3d angularMomentum(0.0);
1160	+
1161	+	getComAll(com,comVel);
1162	+
1163	+	SimInfo::MoleculeIterator i;
1164	+	Molecule* mol;
1165	+
1166	+	Vector3d thisr(0.0);
1167	+	Vector3d thisp(0.0);
1168	+
1169	+	RealType thisMass;
1170	+
1171	+	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
1172	+	thisMass = mol->getMass();
1173	+	thisr = mol->getCom()-com;
1174	+	thisp = (mol->getComVel()-comVel)*thisMass;
1175	+
1176	+	angularMomentum += cross( thisr, thisp );
1177	+
1178	+	}
1179	+
1180	+	#ifdef IS_MPI
1181	+	Vector3d tmpAngMom;
1182	+	MPI_Allreduce(tmpAngMom.getArrayPointer(), angularMomentum.getArrayPointer(),3,MPI_REALTYPE,MPI_SUM, MPI_COMM_WORLD);
1183	+	#endif
1184	+
1185	+	return angularMomentum;
1186	+	}
1187	+
1188	+	StuntDouble* SimInfo::getIOIndexToIntegrableObject(int index) {
1189	+	return IOIndexToIntegrableObject.at(index);
1190	+	}
1191	+
1192	+	void SimInfo::setIOIndexToIntegrableObject(const vector<StuntDouble*>& v) {
1193	+	IOIndexToIntegrableObject= v;
1194	+	}
1195	+
1196	+	/* Returns the Volume of the simulation based on a ellipsoid with semi-axes
1197	+	based on the radius of gyration V=4/3*Pi*R_1*R_2*R_3
1198	+	where R_i are related to the principle inertia moments R_i = sqrt(C*I_i/N), this reduces to
1199	+	V = 4/3*Pi*(C/N)^3/2*sqrt(det(I)). See S.E. Baltazar et. al. Comp. Mat. Sci. 37 (2006) 526-536.
1200	+	*/
1201	+	void SimInfo::getGyrationalVolume(RealType &volume){
1202	+	Mat3x3d intTensor;
1203	+	RealType det;
1204	+	Vector3d dummyAngMom;
1205	+	RealType sysconstants;
1206	+	RealType geomCnst;
1207	+
1208	+	geomCnst = 3.0/2.0;
1209	+	/* Get the inertial tensor and angular momentum for free*/
1210	+	getInertiaTensor(intTensor,dummyAngMom);
1211	+
1212	+	det = intTensor.determinant();
1213	+	sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1214	+	volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(det);
1215	+	return;
1216	+	}
1217	+
1218	+	void SimInfo::getGyrationalVolume(RealType &volume, RealType &detI){
1219	+	Mat3x3d intTensor;
1220	+	Vector3d dummyAngMom;
1221	+	RealType sysconstants;
1222	+	RealType geomCnst;
1223	+
1224	+	geomCnst = 3.0/2.0;
1225	+	/* Get the inertial tensor and angular momentum for free*/
1226	+	getInertiaTensor(intTensor,dummyAngMom);
1227	+
1228	+	detI = intTensor.determinant();
1229	+	sysconstants = geomCnst/(RealType)nGlobalIntegrableObjects_;
1230	+	volume = 4.0/3.0*NumericConstant::PI*pow(sysconstants,3.0/2.0)*sqrt(detI);
1231	+	return;
1232	+	}
1233	+	/*
1234	+	void SimInfo::setStuntDoubleFromGlobalIndex(vector<StuntDouble*> v) {
1235	+	assert( v.size() == nAtoms_ + nRigidBodies_);
1236	+	sdByGlobalIndex_ = v;
1237		}
1238	+
1239	+	StuntDouble* SimInfo::getStuntDoubleFromGlobalIndex(int index) {
1240	+	//assert(index < nAtoms_ + nRigidBodies_);
1241	+	return sdByGlobalIndex_.at(index);
1242	+	}
1243	+	*/
1244	+	int SimInfo::getNGlobalConstraints() {
1245	+	int nGlobalConstraints;
1246	+	#ifdef IS_MPI
1247	+	MPI_Allreduce(&nConstraints_, &nGlobalConstraints, 1, MPI_INT, MPI_SUM,
1248	+	MPI_COMM_WORLD);
1249	+	#else
1250	+	nGlobalConstraints =  nConstraints_;
1251	+	#endif
1252	+	return nGlobalConstraints;
1253		}
1254
1255	<	}
1255	>	}//end namespace OpenMD
1256	>

Comparing:
trunk/src/brains/SimInfo.cpp (property svn:keywords), Revision 2 by gezelter, Fri Sep 24 04:16:43 2004 UTC vs.
branches/development/src/brains/SimInfo.cpp (property svn:keywords), Revision 1536 by gezelter, Wed Jan 5 14:49:05 2011 UTC

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