ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

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

Comparing trunk/src/brains/SimInfo.cpp (file contents):
Revision 143 by chrisfen, Fri Oct 22 22:54:01 2004 UTC vs.
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 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. 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
19	>	*    notice, this list of conditions and the following disclaimer.
20	>	*
21	>	* 3. Redistributions in binary form must reproduce the above copyright
22	>	*    notice, this list of conditions and the following disclaimer in the
23	>	*    documentation and/or other materials provided with the
24	>	*    distribution.
25	>	*
26	>	* This software is provided "AS IS," without a warranty of any
27	>	* kind. All express or implied conditions, representations and
28	>	* warranties, including any implied warranty of merchantability,
29	>	* fitness for a particular purpose or non-infringement, are hereby
30	>	* excluded.  The University of Notre Dame and its licensors shall not
31	>	* be liable for any damages suffered by licensee as a result of
32	>	* using, modifying or distributing the software or its
33	>	* derivatives. In no event will the University of Notre Dame or its
34	>	* licensors be liable for any lost revenue, profit or data, or for
35	>	* direct, indirect, special, consequential, incidental or punitive
36	>	* damages, however caused and regardless of the theory of liability,
37	>	* arising out of the use of or inability to use software, even if the
38	>	* University of Notre Dame has been advised of the possibility of
39	>	* such damages.
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
52		#include "brains/SimInfo.hpp"
53	<	#define __C
54	<	#include "brains/fSimulation.h"
55	<	#include "utils/simError.h"
12	<	#include "UseTheForce/DarkSide/simulation_interface.h"
53	>	#include "math/Vector3.hpp"
54	>	#include "primitives/Molecule.hpp"
55	>	#include "UseTheForce/doForces_interface.h"
56		#include "UseTheForce/notifyCutoffs_interface.h"
57	+	#include "utils/MemoryUtils.hpp"
58	+	#include "utils/simError.h"
59	+	#include "selection/SelectionManager.hpp"
60
15	–	//#include "UseTheForce/fortranWrappers.hpp"
16	–
17	–	#include "math/MatVec3.h"
18	–
61		#ifdef IS_MPI
62	<	#include "brains/mpiSimulation.hpp"
63	<	#endif
62	>	#include "UseTheForce/mpiComponentPlan.h"
63	>	#include "UseTheForce/DarkSide/simParallel_interface.h"
64	>	#endif
65
66	<	inline double roundMe( double x ){
24	<	return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
25	<	}
26	<
27	<	inline double min( double a, double b ){
28	<	return (a < b ) ? a : b;
29	<	}
66	>	namespace oopse {
67
68	<	SimInfo* currentInfo;
68	>	SimInfo::SimInfo(MakeStamps* stamps, std::vector<std::pair<MoleculeStamp*, int> >& molStampPairs,
69	>	ForceField* ff, Globals* simParams) :
70	>	stamps_(stamps), forceField_(ff), simParams_(simParams),
71	>	ndf_(0), ndfRaw_(0), ndfTrans_(0), nZconstraint_(0),
72	>	nGlobalMols_(0), nGlobalAtoms_(0), nGlobalCutoffGroups_(0),
73	>	nGlobalIntegrableObjects_(0), nGlobalRigidBodies_(0),
74	>	nAtoms_(0), nBonds_(0),  nBends_(0), nTorsions_(0), nRigidBodies_(0),
75	>	nIntegrableObjects_(0),  nCutoffGroups_(0), nConstraints_(0),
76	>	sman_(NULL), fortranInitialized_(false) {
77
78	<	SimInfo::SimInfo(){
78	>
79	>	std::vector<std::pair<MoleculeStamp*, int> >::iterator i;
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	>
88	>	for (i = molStampPairs.begin(); i !=molStampPairs.end(); ++i) {
89	>	molStamp = i->first;
90	>	nMolWithSameStamp = i->second;
91	>
92	>	addMoleculeStamp(molStamp, nMolWithSameStamp);
93
94	<	n_constraints = 0;
95	<	nZconstraints = 0;
37	<	n_oriented = 0;
38	<	n_dipoles = 0;
39	<	ndf = 0;
40	<	ndfRaw = 0;
41	<	nZconstraints = 0;
42	<	the_integrator = NULL;
43	<	setTemp = 0;
44	<	thermalTime = 0.0;
45	<	currentTime = 0.0;
46	<	rCut = 0.0;
47	<	rSw = 0.0;
94	>	//calculate atoms in molecules
95	>	nGlobalAtoms_ += molStamp->getNAtoms() *nMolWithSameStamp;
96
49	–	haveRcut = 0;
50	–	haveRsw = 0;
51	–	boxIsInit = 0;
52	–
53	–	resetTime = 1e99;
97
98	<	orthoRhombic = 0;
99	<	orthoTolerance = 1E-6;
100	<	useInitXSstate = true;
98	>	//calculate atoms in cutoff groups
99	>	int nAtomsInGroups = 0;
100	>	int nCutoffGroupsInStamp = molStamp->getNCutoffGroups();
101	>
102	>	for (int j=0; j < nCutoffGroupsInStamp; j++) {
103	>	cgStamp = molStamp->getCutoffGroup(j);
104	>	nAtomsInGroups += cgStamp->getNMembers();
105	>	}
106
107	<	usePBC = 0;
108	<	useDirectionalAtoms = 0;
61	<	useLennardJones = 0;
62	<	useElectrostatics = 0;
63	<	useCharges = 0;
64	<	useDipoles = 0;
65	<	useSticky = 0;
66	<	useGayBerne = 0;
67	<	useEAM = 0;
68	<	useShapes = 0;
69	<	useFLARB = 0;
107	>	nGroups += nCutoffGroupsInStamp * nMolWithSameStamp;
108	>	nCutoffAtoms += nAtomsInGroups * nMolWithSameStamp;
109
110	<	useSolidThermInt = 0;
111	<	useLiquidThermInt = 0;
110	>	//calculate atoms in rigid bodies
111	>	int nAtomsInRigidBodies = 0;
112	>	int nRigidBodiesInStamp = molStamp->getNRigidBodies();
113	>
114	>	for (int j=0; j < nRigidBodiesInStamp; j++) {
115	>	rbStamp = molStamp->getRigidBody(j);
116	>	nAtomsInRigidBodies += rbStamp->getNMembers();
117	>	}
118
119	<	haveCutoffGroups = false;
119	>	nGlobalRigidBodies_ += nRigidBodiesInStamp * nMolWithSameStamp;
120	>	nRigidAtoms += nAtomsInRigidBodies * nMolWithSameStamp;
121	>
122	>	}
123
124	<	excludes = Exclude::Instance();
124	>	//every free atom (atom does not belong to cutoff groups) is a cutoff group
125	>	//therefore the total number of cutoff groups in the system is equal to
126	>	//the total number of atoms minus number of atoms belong to cutoff group defined in meta-data
127	>	//file plus the number of cutoff groups defined in meta-data file
128	>	nGlobalCutoffGroups_ = nGlobalAtoms_ - nCutoffAtoms + nGroups;
129
130	<	myConfiguration = new SimState();
130	>	//every free atom (atom does not belong to rigid bodies) is an integrable object
131	>	//therefore the total number of  integrable objects in the system is equal to
132	>	//the total number of atoms minus number of atoms belong to  rigid body defined in meta-data
133	>	//file plus the number of  rigid bodies defined in meta-data file
134	>	nGlobalIntegrableObjects_ = nGlobalAtoms_ - nRigidAtoms + nGlobalRigidBodies_;
135
136	<	has_minimizer = false;
81	<	the_minimizer =NULL;
136	>	nGlobalMols_ = molStampIds_.size();
137
138	<	ngroup = 0;
138	>	#ifdef IS_MPI
139	>	molToProcMap_.resize(nGlobalMols_);
140	>	#endif
141
142	<	}
142	>	}
143
144	+	SimInfo::~SimInfo() {
145	+	std::map<int, Molecule*>::iterator i;
146	+	for (i = molecules_.begin(); i != molecules_.end(); ++i) {
147	+	delete i->second;
148	+	}
149	+	molecules_.clear();
150	+
151	+	delete stamps_;
152	+	delete sman_;
153	+	delete simParams_;
154	+	delete forceField_;
155	+	}
156
157	<	SimInfo::~SimInfo(){
157	>	int SimInfo::getNGlobalConstraints() {
158	>	int nGlobalConstraints;
159	>	#ifdef IS_MPI
160	>	MPI_Allreduce(&nConstraints_, &nGlobalConstraints, 1, MPI_INT, MPI_SUM,
161	>	MPI_COMM_WORLD);
162	>	#else
163	>	nGlobalConstraints =  nConstraints_;
164	>	#endif
165	>	return nGlobalConstraints;
166	>	}
167
168	<	delete myConfiguration;
168	>	bool SimInfo::addMolecule(Molecule* mol) {
169	>	MoleculeIterator i;
170
171	<	map<string, GenericData*>::iterator i;
172	<
94	<	for(i = properties.begin(); i != properties.end(); i++)
95	<	delete (*i).second;
171	>	i = molecules_.find(mol->getGlobalIndex());
172	>	if (i == molecules_.end() ) {
173
174	<	}
174	>	molecules_.insert(std::make_pair(mol->getGlobalIndex(), mol));
175	>
176	>	nAtoms_ += mol->getNAtoms();
177	>	nBonds_ += mol->getNBonds();
178	>	nBends_ += mol->getNBends();
179	>	nTorsions_ += mol->getNTorsions();
180	>	nRigidBodies_ += mol->getNRigidBodies();
181	>	nIntegrableObjects_ += mol->getNIntegrableObjects();
182	>	nCutoffGroups_ += mol->getNCutoffGroups();
183	>	nConstraints_ += mol->getNConstraintPairs();
184
185	<	void SimInfo::setBox(double newBox[3]) {
186	<
187	<	int i, j;
188	<	double tempMat[3][3];
185	>	addExcludePairs(mol);
186	>
187	>	return true;
188	>	} else {
189	>	return false;
190	>	}
191	>	}
192
193	<	for(i=0; i<3; i++)
194	<	for (j=0; j<3; j++) tempMat[i][j] = 0.0;;
193	>	bool SimInfo::removeMolecule(Molecule* mol) {
194	>	MoleculeIterator i;
195	>	i = molecules_.find(mol->getGlobalIndex());
196
197	<	tempMat[0][0] = newBox[0];
108	<	tempMat[1][1] = newBox[1];
109	<	tempMat[2][2] = newBox[2];
197	>	if (i != molecules_.end() ) {
198
199	<	setBoxM( tempMat );
199	>	assert(mol == i->second);
200	>
201	>	nAtoms_ -= mol->getNAtoms();
202	>	nBonds_ -= mol->getNBonds();
203	>	nBends_ -= mol->getNBends();
204	>	nTorsions_ -= mol->getNTorsions();
205	>	nRigidBodies_ -= mol->getNRigidBodies();
206	>	nIntegrableObjects_ -= mol->getNIntegrableObjects();
207	>	nCutoffGroups_ -= mol->getNCutoffGroups();
208	>	nConstraints_ -= mol->getNConstraintPairs();
209
210	<	}
210	>	removeExcludePairs(mol);
211	>	molecules_.erase(mol->getGlobalIndex());
212
213	<	void SimInfo::setBoxM( double theBox[3][3] ){
214	<
215	<	int i, j;
216	<	double FortranHmat[9]; // to preserve compatibility with Fortran the
217	<	// ordering in the array is as follows:
120	<	// [ 0 3 6 ]
121	<	// [ 1 4 7 ]
122	<	// [ 2 5 8 ]
123	<	double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
124	<
125	<	if( !boxIsInit ) boxIsInit = 1;
126	<
127	<	for(i=0; i < 3; i++)
128	<	for (j=0; j < 3; j++) Hmat[i][j] = theBox[i][j];
129	<
130	<	calcBoxL();
131	<	calcHmatInv();
132	<
133	<	for(i=0; i < 3; i++) {
134	<	for (j=0; j < 3; j++) {
135	<	FortranHmat[3*j + i] = Hmat[i][j];
136	<	FortranHmatInv[3*j + i] = HmatInv[i][j];
213	>	delete mol;
214	>
215	>	return true;
216	>	} else {
217	>	return false;
218		}
138	–	}
219
140	–	setFortranBox(FortranHmat, FortranHmatInv, &orthoRhombic);
141	–
142	–	}
143	–
220
221	<	void SimInfo::getBoxM (double theBox[3][3]) {
221	>	}
222
223	<	int i, j;
224	<	for(i=0; i<3; i++)
225	<	for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j];
226	<	}
223	>
224	>	Molecule* SimInfo::beginMolecule(MoleculeIterator& i) {
225	>	i = molecules_.begin();
226	>	return i == molecules_.end() ? NULL : i->second;
227	>	}
228
229	+	Molecule* SimInfo::nextMolecule(MoleculeIterator& i) {
230	+	++i;
231	+	return i == molecules_.end() ? NULL : i->second;
232	+	}
233
153	–	void SimInfo::scaleBox(double scale) {
154	–	double theBox[3][3];
155	–	int i, j;
234
235	<	// cerr << "Scaling box by " << scale << "\n";
235	>	void SimInfo::calcNdf() {
236	>	int ndf_local;
237	>	MoleculeIterator i;
238	>	std::vector<StuntDouble*>::iterator j;
239	>	Molecule* mol;
240	>	StuntDouble* integrableObject;
241
242	<	for(i=0; i<3; i++)
243	<	for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j]*scale;
242	>	ndf_local = 0;
243	>
244	>	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
245	>	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
246	>	integrableObject = mol->nextIntegrableObject(j)) {
247
248	<	setBoxM(theBox);
248	>	ndf_local += 3;
249
250	<	}
250	>	if (integrableObject->isDirectional()) {
251	>	if (integrableObject->isLinear()) {
252	>	ndf_local += 2;
253	>	} else {
254	>	ndf_local += 3;
255	>	}
256	>	}
257	>
258	>	}//end for (integrableObject)
259	>	}// end for (mol)
260	>
261	>	// n_constraints is local, so subtract them on each processor
262	>	ndf_local -= nConstraints_;
263
264	<	void SimInfo::calcHmatInv( void ) {
265	<
266	<	int oldOrtho;
267	<	int i,j;
268	<	double smallDiag;
171	<	double tol;
172	<	double sanity[3][3];
264	>	#ifdef IS_MPI
265	>	MPI_Allreduce(&ndf_local,&ndf_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
266	>	#else
267	>	ndf_ = ndf_local;
268	>	#endif
269
270	<	invertMat3( Hmat, HmatInv );
270	>	// nZconstraints_ is global, as are the 3 COM translations for the
271	>	// entire system:
272	>	ndf_ = ndf_ - 3 - nZconstraint_;
273
274	<	// check to see if Hmat is orthorhombic
177	<
178	<	oldOrtho = orthoRhombic;
274	>	}
275
276	<	smallDiag = fabs(Hmat[0][0]);
277	<	if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]);
182	<	if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]);
183	<	tol = smallDiag * orthoTolerance;
276	>	void SimInfo::calcNdfRaw() {
277	>	int ndfRaw_local;
278
279	<	orthoRhombic = 1;
280	<
281	<	for (i = 0; i < 3; i++ ) {
282	<	for (j = 0 ; j < 3; j++) {
283	<	if (i != j) {
284	<	if (orthoRhombic) {
285	<	if ( fabs(Hmat[i][j]) >= tol) orthoRhombic = 0;
286	<	}
279	>	MoleculeIterator i;
280	>	std::vector<StuntDouble*>::iterator j;
281	>	Molecule* mol;
282	>	StuntDouble* integrableObject;
283	>
284	>	// Raw degrees of freedom that we have to set
285	>	ndfRaw_local = 0;
286	>
287	>	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
288	>	for (integrableObject = mol->beginIntegrableObject(j); integrableObject != NULL;
289	>	integrableObject = mol->nextIntegrableObject(j)) {
290	>
291	>	ndfRaw_local += 3;
292	>
293	>	if (integrableObject->isDirectional()) {
294	>	if (integrableObject->isLinear()) {
295	>	ndfRaw_local += 2;
296	>	} else {
297	>	ndfRaw_local += 3;
298	>	}
299	>	}
300	>
301		}
302		}
303	+
304	+	#ifdef IS_MPI
305	+	MPI_Allreduce(&ndfRaw_local,&ndfRaw_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
306	+	#else
307	+	ndfRaw_ = ndfRaw_local;
308	+	#endif
309		}
310
311	<	if( oldOrtho != orthoRhombic ){
311	>	void SimInfo::calcNdfTrans() {
312	>	int ndfTrans_local;
313	>
314	>	ndfTrans_local = 3 * nIntegrableObjects_ - nConstraints_;
315	>
316	>
317	>	#ifdef IS_MPI
318	>	MPI_Allreduce(&ndfTrans_local,&ndfTrans_,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
319	>	#else
320	>	ndfTrans_ = ndfTrans_local;
321	>	#endif
322	>
323	>	ndfTrans_ = ndfTrans_ - 3 - nZconstraint_;
324	>
325	>	}
326	>
327	>	void SimInfo::addExcludePairs(Molecule* mol) {
328	>	std::vector<Bond*>::iterator bondIter;
329	>	std::vector<Bend*>::iterator bendIter;
330	>	std::vector<Torsion*>::iterator torsionIter;
331	>	Bond* bond;
332	>	Bend* bend;
333	>	Torsion* torsion;
334	>	int a;
335	>	int b;
336	>	int c;
337	>	int d;
338
339	<	if( orthoRhombic ) {
340	<	sprintf( painCave.errMsg,
341	<	"OOPSE is switching from the default Non-Orthorhombic\n"
342	<	"\tto the faster Orthorhombic periodic boundary computations.\n"
203	<	"\tThis is usually a good thing, but if you wan't the\n"
204	<	"\tNon-Orthorhombic computations, make the orthoBoxTolerance\n"
205	<	"\tvariable ( currently set to %G ) smaller.\n",
206	<	orthoTolerance);
207	<	painCave.severity = OOPSE_INFO;
208	<	simError();
339	>	for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
340	>	a = bond->getAtomA()->getGlobalIndex();
341	>	b = bond->getAtomB()->getGlobalIndex();
342	>	exclude_.addPair(a, b);
343		}
210	–	else {
211	–	sprintf( painCave.errMsg,
212	–	"OOPSE is switching from the faster Orthorhombic to the more\n"
213	–	"\tflexible Non-Orthorhombic periodic boundary computations.\n"
214	–	"\tThis is usually because the box has deformed under\n"
215	–	"\tNPTf integration. If you wan't to live on the edge with\n"
216	–	"\tthe Orthorhombic computations, make the orthoBoxTolerance\n"
217	–	"\tvariable ( currently set to %G ) larger.\n",
218	–	orthoTolerance);
219	–	painCave.severity = OOPSE_WARNING;
220	–	simError();
221	–	}
222	–	}
223	–	}
344
345	<	void SimInfo::calcBoxL( void ){
345	>	for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
346	>	a = bend->getAtomA()->getGlobalIndex();
347	>	b = bend->getAtomB()->getGlobalIndex();
348	>	c = bend->getAtomC()->getGlobalIndex();
349
350	<	double dx, dy, dz, dsq;
350	>	exclude_.addPair(a, b);
351	>	exclude_.addPair(a, c);
352	>	exclude_.addPair(b, c);
353	>	}
354
355	<	// boxVol = Determinant of Hmat
355	>	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
356	>	a = torsion->getAtomA()->getGlobalIndex();
357	>	b = torsion->getAtomB()->getGlobalIndex();
358	>	c = torsion->getAtomC()->getGlobalIndex();
359	>	d = torsion->getAtomD()->getGlobalIndex();
360
361	<	boxVol = matDet3( Hmat );
361	>	exclude_.addPair(a, b);
362	>	exclude_.addPair(a, c);
363	>	exclude_.addPair(a, d);
364	>	exclude_.addPair(b, c);
365	>	exclude_.addPair(b, d);
366	>	exclude_.addPair(c, d);
367	>	}
368
369	<	// boxLx
370	<
371	<	dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0];
372	<	dsq = dx*dx + dy*dy + dz*dz;
373	<	boxL[0] = sqrt( dsq );
374	<	//maxCutoff = 0.5 * boxL[0];
369	>	Molecule::RigidBodyIterator rbIter;
370	>	RigidBody* rb;
371	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
372	>	std::vector<Atom*> atoms = rb->getAtoms();
373	>	for (int i = 0; i < atoms.size() -1 ; ++i) {
374	>	for (int j = i + 1; j < atoms.size(); ++j) {
375	>	a = atoms[i]->getGlobalIndex();
376	>	b = atoms[j]->getGlobalIndex();
377	>	exclude_.addPair(a, b);
378	>	}
379	>	}
380	>	}
381
382	<	// boxLy
241	<
242	<	dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1];
243	<	dsq = dx*dx + dy*dy + dz*dz;
244	<	boxL[1] = sqrt( dsq );
245	<	//if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1];
382	>	}
383
384	+	void SimInfo::removeExcludePairs(Molecule* mol) {
385	+	std::vector<Bond*>::iterator bondIter;
386	+	std::vector<Bend*>::iterator bendIter;
387	+	std::vector<Torsion*>::iterator torsionIter;
388	+	Bond* bond;
389	+	Bend* bend;
390	+	Torsion* torsion;
391	+	int a;
392	+	int b;
393	+	int c;
394	+	int d;
395	+
396	+	for (bond= mol->beginBond(bondIter); bond != NULL; bond = mol->nextBond(bondIter)) {
397	+	a = bond->getAtomA()->getGlobalIndex();
398	+	b = bond->getAtomB()->getGlobalIndex();
399	+	exclude_.removePair(a, b);
400	+	}
401
402	<	// boxLz
403	<
404	<	dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2];
405	<	dsq = dx*dx + dy*dy + dz*dz;
252	<	boxL[2] = sqrt( dsq );
253	<	//if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
402	>	for (bend= mol->beginBend(bendIter); bend != NULL; bend = mol->nextBend(bendIter)) {
403	>	a = bend->getAtomA()->getGlobalIndex();
404	>	b = bend->getAtomB()->getGlobalIndex();
405	>	c = bend->getAtomC()->getGlobalIndex();
406
407	<	//calculate the max cutoff
408	<	maxCutoff =  calcMaxCutOff();
409	<
410	<	checkCutOffs();
407	>	exclude_.removePair(a, b);
408	>	exclude_.removePair(a, c);
409	>	exclude_.removePair(b, c);
410	>	}
411
412	<	}
412	>	for (torsion= mol->beginTorsion(torsionIter); torsion != NULL; torsion = mol->nextTorsion(torsionIter)) {
413	>	a = torsion->getAtomA()->getGlobalIndex();
414	>	b = torsion->getAtomB()->getGlobalIndex();
415	>	c = torsion->getAtomC()->getGlobalIndex();
416	>	d = torsion->getAtomD()->getGlobalIndex();
417
418	+	exclude_.removePair(a, b);
419	+	exclude_.removePair(a, c);
420	+	exclude_.removePair(a, d);
421	+	exclude_.removePair(b, c);
422	+	exclude_.removePair(b, d);
423	+	exclude_.removePair(c, d);
424	+	}
425
426	<	double SimInfo::calcMaxCutOff(){
426	>	Molecule::RigidBodyIterator rbIter;
427	>	RigidBody* rb;
428	>	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
429	>	std::vector<Atom*> atoms = rb->getAtoms();
430	>	for (int i = 0; i < atoms.size() -1 ; ++i) {
431	>	for (int j = i + 1; j < atoms.size(); ++j) {
432	>	a = atoms[i]->getGlobalIndex();
433	>	b = atoms[j]->getGlobalIndex();
434	>	exclude_.removePair(a, b);
435	>	}
436	>	}
437	>	}
438
439	<	double ri[3], rj[3], rk[3];
266	<	double rij[3], rjk[3], rki[3];
267	<	double minDist;
439	>	}
440
269	–	ri[0] = Hmat[0][0];
270	–	ri[1] = Hmat[1][0];
271	–	ri[2] = Hmat[2][0];
441
442	<	rj[0] = Hmat[0][1];
443	<	rj[1] = Hmat[1][1];
275	<	rj[2] = Hmat[2][1];
442	>	void SimInfo::addMoleculeStamp(MoleculeStamp* molStamp, int nmol) {
443	>	int curStampId;
444
445	<	rk[0] = Hmat[0][2];
446	<	rk[1] = Hmat[1][2];
279	<	rk[2] = Hmat[2][2];
280	<
281	<	crossProduct3(ri, rj, rij);
282	<	distXY = dotProduct3(rk,rij) / norm3(rij);
445	>	//index from 0
446	>	curStampId = moleculeStamps_.size();
447
448	<	crossProduct3(rj,rk, rjk);
449	<	distYZ = dotProduct3(ri,rjk) / norm3(rjk);
448	>	moleculeStamps_.push_back(molStamp);
449	>	molStampIds_.insert(molStampIds_.end(), nmol, curStampId);
450	>	}
451
452	<	crossProduct3(rk,ri, rki);
288	<	distZX = dotProduct3(rj,rki) / norm3(rki);
452	>	void SimInfo::update() {
453
454	<	minDist = min(min(distXY, distYZ), distZX);
291	<	return minDist/2;
292	<
293	<	}
454	>	setupSimType();
455
456	<	void SimInfo::wrapVector( double thePos[3] ){
456	>	#ifdef IS_MPI
457	>	setupFortranParallel();
458	>	#endif
459
460	<	int i;
298	<	double scaled[3];
460	>	setupFortranSim();
461
462	<	if( !orthoRhombic ){
463	<	// calc the scaled coordinates.
462	>	//setup fortran force field
463	>	/** @deprecate */
464	>	int isError = 0;
465	>	initFortranFF( &fInfo_.SIM_uses_RF , &isError );
466	>	if(isError){
467	>	sprintf( painCave.errMsg,
468	>	"ForceField error: There was an error initializing the forceField in fortran.\n" );
469	>	painCave.isFatal = 1;
470	>	simError();
471	>	}
472
303	–
304	–	matVecMul3(HmatInv, thePos, scaled);
473
474	<	for(i=0; i<3; i++)
307	<	scaled[i] -= roundMe(scaled[i]);
308	<
309	<	// calc the wrapped real coordinates from the wrapped scaled coordinates
310	<
311	<	matVecMul3(Hmat, scaled, thePos);
474	>	setupCutoff();
475
476	+	calcNdf();
477	+	calcNdfRaw();
478	+	calcNdfTrans();
479	+
480	+	fortranInitialized_ = true;
481		}
314	–	else{
315	–	// calc the scaled coordinates.
316	–
317	–	for(i=0; i<3; i++)
318	–	scaled[i] = thePos[i]*HmatInv[i][i];
319	–
320	–	// wrap the scaled coordinates
321	–
322	–	for(i=0; i<3; i++)
323	–	scaled[i] -= roundMe(scaled[i]);
324	–
325	–	// calc the wrapped real coordinates from the wrapped scaled coordinates
326	–
327	–	for(i=0; i<3; i++)
328	–	thePos[i] = scaled[i]*Hmat[i][i];
329	–	}
330	–
331	–	}
482
483	+	std::set<AtomType*> SimInfo::getUniqueAtomTypes() {
484	+	SimInfo::MoleculeIterator mi;
485	+	Molecule* mol;
486	+	Molecule::AtomIterator ai;
487	+	Atom* atom;
488	+	std::set<AtomType*> atomTypes;
489
490	<	int SimInfo::getNDF(){
335	<	int ndf_local;
490	>	for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
491
492	<	ndf_local = 0;
493	<
494	<	for(int i = 0; i < integrableObjects.size(); i++){
495	<	ndf_local += 3;
341	<	if (integrableObjects[i]->isDirectional()) {
342	<	if (integrableObjects[i]->isLinear())
343	<	ndf_local += 2;
344	<	else
345	<	ndf_local += 3;
492	>	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
493	>	atomTypes.insert(atom->getAtomType());
494	>	}
495	>
496		}
497	+
498	+	return atomTypes;
499		}
500
501	<	// n_constraints is local, so subtract them on each processor:
502	<
503	<	ndf_local -= n_constraints;
501	>	void SimInfo::setupSimType() {
502	>	std::set<AtomType*>::iterator i;
503	>	std::set<AtomType*> atomTypes;
504	>	atomTypes = getUniqueAtomTypes();
505	>
506	>	int useLennardJones = 0;
507	>	int useElectrostatic = 0;
508	>	int useEAM = 0;
509	>	int useCharge = 0;
510	>	int useDirectional = 0;
511	>	int useDipole = 0;
512	>	int useGayBerne = 0;
513	>	int useSticky = 0;
514	>	int useShape = 0;
515	>	int useFLARB = 0; //it is not in AtomType yet
516	>	int useDirectionalAtom = 0;
517	>	int useElectrostatics = 0;
518	>	//usePBC and useRF are from simParams
519	>	int usePBC = simParams_->getPBC();
520	>	int useRF = simParams_->getUseRF();
521
522	<	#ifdef IS_MPI
523	<	MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
524	<	#else
525	<	ndf = ndf_local;
526	<	#endif
522	>	//loop over all of the atom types
523	>	for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
524	>	useLennardJones |= (*i)->isLennardJones();
525	>	useElectrostatic |= (*i)->isElectrostatic();
526	>	useEAM |= (*i)->isEAM();
527	>	useCharge |= (*i)->isCharge();
528	>	useDirectional |= (*i)->isDirectional();
529	>	useDipole |= (*i)->isDipole();
530	>	useGayBerne |= (*i)->isGayBerne();
531	>	useSticky |= (*i)->isSticky();
532	>	useShape |= (*i)->isShape();
533	>	}
534
535	<	// nZconstraints is global, as are the 3 COM translations for the
536	<	// entire system:
535	>	if (useSticky || useDipole || useGayBerne || useShape) {
536	>	useDirectionalAtom = 1;
537	>	}
538
539	<	ndf = ndf - 3 - nZconstraints;
539	>	if (useCharge || useDipole) {
540	>	useElectrostatics = 1;
541	>	}
542
543	<	return ndf;
544	<	}
543	>	#ifdef IS_MPI
544	>	int temp;
545
546	<	int SimInfo::getNDFraw() {
547	<	int ndfRaw_local;
546	>	temp = usePBC;
547	>	MPI_Allreduce(&temp, &usePBC, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
548
549	<	// Raw degrees of freedom that we have to set
550	<	ndfRaw_local = 0;
549	>	temp = useDirectionalAtom;
550	>	MPI_Allreduce(&temp, &useDirectionalAtom, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
551
552	<	for(int i = 0; i < integrableObjects.size(); i++){
553	<	ndfRaw_local += 3;
375	<	if (integrableObjects[i]->isDirectional()) {
376	<	if (integrableObjects[i]->isLinear())
377	<	ndfRaw_local += 2;
378	<	else
379	<	ndfRaw_local += 3;
380	<	}
381	<	}
382	<
383	<	#ifdef IS_MPI
384	<	MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
385	<	#else
386	<	ndfRaw = ndfRaw_local;
387	<	#endif
552	>	temp = useLennardJones;
553	>	MPI_Allreduce(&temp, &useLennardJones, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
554
555	<	return ndfRaw;
556	<	}
555	>	temp = useElectrostatics;
556	>	MPI_Allreduce(&temp, &useElectrostatics, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
557
558	<	int SimInfo::getNDFtranslational() {
559	<	int ndfTrans_local;
558	>	temp = useCharge;
559	>	MPI_Allreduce(&temp, &useCharge, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
560
561	<	ndfTrans_local = 3 * integrableObjects.size() - n_constraints;
561	>	temp = useDipole;
562	>	MPI_Allreduce(&temp, &useDipole, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
563
564	+	temp = useSticky;
565	+	MPI_Allreduce(&temp, &useSticky, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
566
567	<	#ifdef IS_MPI
568	<	MPI_Allreduce(&ndfTrans_local,&ndfTrans,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
569	<	#else
570	<	ndfTrans = ndfTrans_local;
567	>	temp = useGayBerne;
568	>	MPI_Allreduce(&temp, &useGayBerne, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
569	>
570	>	temp = useEAM;
571	>	MPI_Allreduce(&temp, &useEAM, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
572	>
573	>	temp = useShape;
574	>	MPI_Allreduce(&temp, &useShape, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
575	>
576	>	temp = useFLARB;
577	>	MPI_Allreduce(&temp, &useFLARB, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
578	>
579	>	temp = useRF;
580	>	MPI_Allreduce(&temp, &useRF, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
581	>
582		#endif
583
584	<	ndfTrans = ndfTrans - 3 - nZconstraints;
584	>	fInfo_.SIM_uses_PBC = usePBC;
585	>	fInfo_.SIM_uses_DirectionalAtoms = useDirectionalAtom;
586	>	fInfo_.SIM_uses_LennardJones = useLennardJones;
587	>	fInfo_.SIM_uses_Electrostatics = useElectrostatics;
588	>	fInfo_.SIM_uses_Charges = useCharge;
589	>	fInfo_.SIM_uses_Dipoles = useDipole;
590	>	fInfo_.SIM_uses_Sticky = useSticky;
591	>	fInfo_.SIM_uses_GayBerne = useGayBerne;
592	>	fInfo_.SIM_uses_EAM = useEAM;
593	>	fInfo_.SIM_uses_Shapes = useShape;
594	>	fInfo_.SIM_uses_FLARB = useFLARB;
595	>	fInfo_.SIM_uses_RF = useRF;
596
597	<	return ndfTrans;
407	<	}
597	>	if( fInfo_.SIM_uses_Dipoles && fInfo_.SIM_uses_RF) {
598
599	<	int SimInfo::getTotIntegrableObjects() {
600	<	int nObjs_local;
601	<	int nObjs;
599	>	if (simParams_->haveDielectric()) {
600	>	fInfo_.dielect = simParams_->getDielectric();
601	>	} else {
602	>	sprintf(painCave.errMsg,
603	>	"SimSetup Error: No Dielectric constant was set.\n"
604	>	"\tYou are trying to use Reaction Field without"
605	>	"\tsetting a dielectric constant!\n");
606	>	painCave.isFatal = 1;
607	>	simError();
608	>	}
609	>
610	>	} else {
611	>	fInfo_.dielect = 0.0;
612	>	}
613
614	<	nObjs_local =  integrableObjects.size();
614	>	}
615
616	+	void SimInfo::setupFortranSim() {
617	+	int isError;
618	+	int nExclude;
619	+	std::vector<int> fortranGlobalGroupMembership;
620	+
621	+	nExclude = exclude_.getSize();
622	+	isError = 0;
623
624	<	#ifdef IS_MPI
625	<	MPI_Allreduce(&nObjs_local,&nObjs,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
626	<	#else
627	<	nObjs = nObjs_local;
420	<	#endif
624	>	//globalGroupMembership_ is filled by SimCreator
625	>	for (int i = 0; i < nGlobalAtoms_; i++) {
626	>	fortranGlobalGroupMembership.push_back(globalGroupMembership_[i] + 1);
627	>	}
628
629	+	//calculate mass ratio of cutoff group
630	+	std::vector<double> mfact;
631	+	SimInfo::MoleculeIterator mi;
632	+	Molecule* mol;
633	+	Molecule::CutoffGroupIterator ci;
634	+	CutoffGroup* cg;
635	+	Molecule::AtomIterator ai;
636	+	Atom* atom;
637	+	double totalMass;
638
639	<	return nObjs;
640	<	}
639	>	//to avoid memory reallocation, reserve enough space for mfact
640	>	mfact.reserve(getNCutoffGroups());
641	>
642	>	for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
643	>	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
644
645	<	void SimInfo::refreshSim(){
645	>	totalMass = cg->getMass();
646	>	for(atom = cg->beginAtom(ai); atom != NULL; atom = cg->nextAtom(ai)) {
647	>	mfact.push_back(atom->getMass()/totalMass);
648	>	}
649
650	<	simtype fInfo;
651	<	int isError;
430	<	int n_global;
431	<	int* excl;
650	>	}
651	>	}
652
653	<	fInfo.dielect = 0.0;
653	>	//fill ident array of local atoms (it is actually ident of AtomType, it is so confusing !!!)
654	>	std::vector<int> identArray;
655
656	<	if( useDipoles ){
657	<	if( useReactionField )fInfo.dielect = dielectric;
658	<	}
656	>	//to avoid memory reallocation, reserve enough space identArray
657	>	identArray.reserve(getNAtoms());
658	>
659	>	for(mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
660	>	for(atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
661	>	identArray.push_back(atom->getIdent());
662	>	}
663	>	}
664
665	<	fInfo.SIM_uses_PBC = usePBC;
665	>	//fill molMembershipArray
666	>	//molMembershipArray is filled by SimCreator
667	>	std::vector<int> molMembershipArray(nGlobalAtoms_);
668	>	for (int i = 0; i < nGlobalAtoms_; i++) {
669	>	molMembershipArray[i] = globalMolMembership_[i] + 1;
670	>	}
671	>
672	>	//setup fortran simulation
673	>	int nGlobalExcludes = 0;
674	>	int* globalExcludes = NULL;
675	>	int* excludeList = exclude_.getExcludeList();
676	>	setFortranSim( &fInfo_, &nGlobalAtoms_, &nAtoms_, &identArray[0], &nExclude, excludeList ,
677	>	&nGlobalExcludes, globalExcludes, &molMembershipArray[0],
678	>	&mfact[0], &nCutoffGroups_, &fortranGlobalGroupMembership[0], &isError);
679
680	<	if (useSticky || useDipoles || useGayBerne || useShapes) {
442	<	useDirectionalAtoms = 1;
443	<	fInfo.SIM_uses_DirectionalAtoms = useDirectionalAtoms;
444	<	}
680	>	if( isError ){
681
682	<	fInfo.SIM_uses_LennardJones = useLennardJones;
682	>	sprintf( painCave.errMsg,
683	>	"There was an error setting the simulation information in fortran.\n" );
684	>	painCave.isFatal = 1;
685	>	painCave.severity = OOPSE_ERROR;
686	>	simError();
687	>	}
688
689	<	if (useCharges || useDipoles) {
690	<	useElectrostatics = 1;
691	<	fInfo.SIM_uses_Electrostatics = useElectrostatics;
689	>	#ifdef IS_MPI
690	>	sprintf( checkPointMsg,
691	>	"succesfully sent the simulation information to fortran.\n");
692	>	MPIcheckPoint();
693	>	#endif // is_mpi
694		}
695
453	–	fInfo.SIM_uses_Charges = useCharges;
454	–	fInfo.SIM_uses_Dipoles = useDipoles;
455	–	fInfo.SIM_uses_Sticky = useSticky;
456	–	fInfo.SIM_uses_GayBerne = useGayBerne;
457	–	fInfo.SIM_uses_EAM = useEAM;
458	–	fInfo.SIM_uses_Shapes = useShapes;
459	–	fInfo.SIM_uses_FLARB = useFLARB;
460	–	fInfo.SIM_uses_RF = useReactionField;
696
462	–	n_exclude = excludes->getSize();
463	–	excl = excludes->getFortranArray();
464	–
697		#ifdef IS_MPI
698	<	n_global = mpiSim->getNAtomsGlobal();
467	<	#else
468	<	n_global = n_atoms;
469	<	#endif
470	<
471	<	isError = 0;
472	<
473	<	getFortranGroupArrays(this, FglobalGroupMembership, mfact);
474	<	//it may not be a good idea to pass the address of first element in vector
475	<	//since c++ standard does not require vector to be stored continuously in meomory
476	<	//Most of the compilers will organize the memory of vector continuously
477	<	setFortranSim( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl,
478	<	&nGlobalExcludes, globalExcludes, molMembershipArray,
479	<	&mfact[0], &ngroup, &FglobalGroupMembership[0], &isError);
480	<
481	<	if( isError ){
698	>	void SimInfo::setupFortranParallel() {
699
700	<	sprintf( painCave.errMsg,
701	<	"There was an error setting the simulation information in fortran.\n" );
702	<	painCave.isFatal = 1;
703	<	painCave.severity = OOPSE_ERROR;
704	<	simError();
705	<	}
706	<
707	<	#ifdef IS_MPI
708	<	sprintf( checkPointMsg,
709	<	"succesfully sent the simulation information to fortran.\n");
710	<	MPIcheckPoint();
494	<	#endif // is_mpi
495	<
496	<	this->ndf = this->getNDF();
497	<	this->ndfRaw = this->getNDFraw();
498	<	this->ndfTrans = this->getNDFtranslational();
499	<	}
700	>	//SimInfo is responsible for creating localToGlobalAtomIndex and localToGlobalGroupIndex
701	>	std::vector<int> localToGlobalAtomIndex(getNAtoms(), 0);
702	>	std::vector<int> localToGlobalCutoffGroupIndex;
703	>	SimInfo::MoleculeIterator mi;
704	>	Molecule::AtomIterator ai;
705	>	Molecule::CutoffGroupIterator ci;
706	>	Molecule* mol;
707	>	Atom* atom;
708	>	CutoffGroup* cg;
709	>	mpiSimData parallelData;
710	>	int isError;
711
712	<	void SimInfo::setDefaultRcut( double theRcut ){
502	<
503	<	haveRcut = 1;
504	<	rCut = theRcut;
505	<	rList = rCut + 1.0;
506	<
507	<	notifyFortranCutoffs( &rCut, &rSw, &rList );
508	<	}
712	>	for (mol = beginMolecule(mi); mol != NULL; mol  = nextMolecule(mi)) {
713
714	<	void SimInfo::setDefaultRcut( double theRcut, double theRsw ){
714	>	//local index(index in DataStorge) of atom is important
715	>	for (atom = mol->beginAtom(ai); atom != NULL; atom = mol->nextAtom(ai)) {
716	>	localToGlobalAtomIndex[atom->getLocalIndex()] = atom->getGlobalIndex() + 1;
717	>	}
718
719	<	rSw = theRsw;
720	<	setDefaultRcut( theRcut );
721	<	}
719	>	//local index of cutoff group is trivial, it only depends on the order of travesing
720	>	for (cg = mol->beginCutoffGroup(ci); cg != NULL; cg = mol->nextCutoffGroup(ci)) {
721	>	localToGlobalCutoffGroupIndex.push_back(cg->getGlobalIndex() + 1);
722	>	}
723	>
724	>	}
725
726	+	//fill up mpiSimData struct
727	+	parallelData.nMolGlobal = getNGlobalMolecules();
728	+	parallelData.nMolLocal = getNMolecules();
729	+	parallelData.nAtomsGlobal = getNGlobalAtoms();
730	+	parallelData.nAtomsLocal = getNAtoms();
731	+	parallelData.nGroupsGlobal = getNGlobalCutoffGroups();
732	+	parallelData.nGroupsLocal = getNCutoffGroups();
733	+	parallelData.myNode = worldRank;
734	+	MPI_Comm_size(MPI_COMM_WORLD, &(parallelData.nProcessors));
735
736	<	void SimInfo::checkCutOffs( void ){
737	<
738	<	if( boxIsInit ){
739	<
740	<	//we need to check cutOffs against the box
741	<
742	<	if( rCut > maxCutoff ){
743	<	sprintf( painCave.errMsg,
525	<	"cutoffRadius is too large for the current periodic box.\n"
526	<	"\tCurrent Value of cutoffRadius = %G at time %G\n "
527	<	"\tThis is larger than half of at least one of the\n"
528	<	"\tperiodic box vectors.  Right now, the Box matrix is:\n"
529	<	"\n"
530	<	"\t[ %G %G %G ]\n"
531	<	"\t[ %G %G %G ]\n"
532	<	"\t[ %G %G %G ]\n",
533	<	rCut, currentTime,
534	<	Hmat[0][0], Hmat[0][1], Hmat[0][2],
535	<	Hmat[1][0], Hmat[1][1], Hmat[1][2],
536	<	Hmat[2][0], Hmat[2][1], Hmat[2][2]);
537	<	painCave.severity = OOPSE_ERROR;
736	>	//pass mpiSimData struct and index arrays to fortran
737	>	setFsimParallel(&parallelData, &(parallelData.nAtomsLocal),
738	>	&localToGlobalAtomIndex[0],  &(parallelData.nGroupsLocal),
739	>	&localToGlobalCutoffGroupIndex[0], &isError);
740	>
741	>	if (isError) {
742	>	sprintf(painCave.errMsg,
743	>	"mpiRefresh errror: fortran didn't like something we gave it.\n");
744		painCave.isFatal = 1;
745		simError();
746	<	}
747	<	} else {
748	<	// initialize this stuff before using it, OK?
749	<	sprintf( painCave.errMsg,
750	<	"Trying to check cutoffs without a box.\n"
751	<	"\tOOPSE should have better programmers than that.\n" );
546	<	painCave.severity = OOPSE_ERROR;
547	<	painCave.isFatal = 1;
548	<	simError();
746	>	}
747	>
748	>	sprintf(checkPointMsg, " mpiRefresh successful.\n");
749	>	MPIcheckPoint();
750	>
751	>
752		}
550	–
551	–	}
753
754	<	void SimInfo::addProperty(GenericData* prop){
754	>	#endif
755
756	<	map<string, GenericData*>::iterator result;
757	<	result = properties.find(prop->getID());
758	<
759	<	//we can't simply use  properties[prop->getID()] = prop,
760	<	//it will cause memory leak if we already contain a propery which has the same name of prop
761	<
762	<	if(result != properties.end()){
756	>	double SimInfo::calcMaxCutoffRadius() {
757	>
758	>
759	>	std::set<AtomType*> atomTypes;
760	>	std::set<AtomType*>::iterator i;
761	>	std::vector<double> cutoffRadius;
762	>
763	>	//get the unique atom types
764	>	atomTypes = getUniqueAtomTypes();
765	>
766	>	//query the max cutoff radius among these atom types
767	>	for (i = atomTypes.begin(); i != atomTypes.end(); ++i) {
768	>	cutoffRadius.push_back(forceField_->getRcutFromAtomType(*i));
769	>	}
770	>
771	>	double maxCutoffRadius = *(std::max_element(cutoffRadius.begin(), cutoffRadius.end()));
772	>	#ifdef IS_MPI
773	>	//pick the max cutoff radius among the processors
774	>	#endif
775	>
776	>	return maxCutoffRadius;
777	>	}
778	>
779	>	void SimInfo::getCutoff(double& rcut, double& rsw) {
780
781	<	delete (*result).second;
782	<	(*result).second = prop;
783	<
781	>	if (fInfo_.SIM_uses_Charges | fInfo_.SIM_uses_Dipoles | fInfo_.SIM_uses_RF) {
782	>
783	>	if (!simParams_->haveRcut()){
784	>	sprintf(painCave.errMsg,
785	>	"SimCreator Warning: No value was set for the cutoffRadius.\n"
786	>	"\tOOPSE will use a default value of 15.0 angstroms"
787	>	"\tfor the cutoffRadius.\n");
788	>	painCave.isFatal = 0;
789	>	simError();
790	>	rcut = 15.0;
791	>	} else{
792	>	rcut = simParams_->getRcut();
793	>	}
794	>
795	>	if (!simParams_->haveRsw()){
796	>	sprintf(painCave.errMsg,
797	>	"SimCreator Warning: No value was set for switchingRadius.\n"
798	>	"\tOOPSE will use a default value of\n"
799	>	"\t0.95 * cutoffRadius for the switchingRadius\n");
800	>	painCave.isFatal = 0;
801	>	simError();
802	>	rsw = 0.95 * rcut;
803	>	} else{
804	>	rsw = simParams_->getRsw();
805	>	}
806	>
807	>	} else {
808	>	// if charge, dipole or reaction field is not used and the cutofff radius is not specified in
809	>	//meta-data file, the maximum cutoff radius calculated from forcefiled will be used
810	>
811	>	if (simParams_->haveRcut()) {
812	>	rcut = simParams_->getRcut();
813	>	} else {
814	>	//set cutoff radius to the maximum cutoff radius based on atom types in the whole system
815	>	rcut = calcMaxCutoffRadius();
816	>	}
817	>
818	>	if (simParams_->haveRsw()) {
819	>	rsw  = simParams_->getRsw();
820	>	} else {
821	>	rsw = rcut;
822	>	}
823	>
824	>	}
825		}
567	–	else{
826
827	<	properties[prop->getID()] = prop;
827	>	void SimInfo::setupCutoff() {
828	>	getCutoff(rcut_, rsw_);
829	>	double rnblist = rcut_ + 1; // skin of neighbor list
830
831	+	//Pass these cutoff radius etc. to fortran. This function should be called once and only once
832	+	notifyFortranCutoffs(&rcut_, &rsw_, &rnblist);
833		}
834	+
835	+	void SimInfo::addProperty(GenericData* genData) {
836	+	properties_.addProperty(genData);
837	+	}
838	+
839	+	void SimInfo::removeProperty(const std::string& propName) {
840	+	properties_.removeProperty(propName);
841	+	}
842	+
843	+	void SimInfo::clearProperties() {
844	+	properties_.clearProperties();
845	+	}
846	+
847	+	std::vector<std::string> SimInfo::getPropertyNames() {
848	+	return properties_.getPropertyNames();
849	+	}
850	+
851	+	std::vector<GenericData*> SimInfo::getProperties() {
852	+	return properties_.getProperties();
853	+	}
854	+
855	+	GenericData* SimInfo::getPropertyByName(const std::string& propName) {
856	+	return properties_.getPropertyByName(propName);
857	+	}
858	+
859	+	void SimInfo::setSnapshotManager(SnapshotManager* sman) {
860	+	if (sman_ == sman) {
861	+	return;
862	+	}
863	+	delete sman_;
864	+	sman_ = sman;
865	+
866	+	Molecule* mol;
867	+	RigidBody* rb;
868	+	Atom* atom;
869	+	SimInfo::MoleculeIterator mi;
870	+	Molecule::RigidBodyIterator rbIter;
871	+	Molecule::AtomIterator atomIter;;
872	+
873	+	for (mol = beginMolecule(mi); mol != NULL; mol = nextMolecule(mi)) {
874	+
875	+	for (atom = mol->beginAtom(atomIter); atom != NULL; atom = mol->nextAtom(atomIter)) {
876	+	atom->setSnapshotManager(sman_);
877	+	}
878	+
879	+	for (rb = mol->beginRigidBody(rbIter); rb != NULL; rb = mol->nextRigidBody(rbIter)) {
880	+	rb->setSnapshotManager(sman_);
881	+	}
882	+	}
883
884	<	}
884	>	}
885
886	<	GenericData* SimInfo::getProperty(const string& propName){
886	>	Vector3d SimInfo::getComVel(){
887	>	SimInfo::MoleculeIterator i;
888	>	Molecule* mol;
889	>
890	>	Vector3d comVel(0.0);
891	>	double totalMass = 0.0;
892	>
893
894	<	map<string, GenericData*>::iterator result;
895	<
896	<	//string lowerCaseName = ();
897	<
898	<	result = properties.find(propName);
582	<
583	<	if(result != properties.end())
584	<	return (*result).second;
585	<	else
586	<	return NULL;
587	<	}
894	>	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
895	>	double mass = mol->getMass();
896	>	totalMass += mass;
897	>	comVel += mass * mol->getComVel();
898	>	}
899
900	+	#ifdef IS_MPI
901	+	double tmpMass = totalMass;
902	+	Vector3d tmpComVel(comVel);
903	+	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
904	+	MPI_Allreduce(tmpComVel.getArrayPointer(), comVel.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
905	+	#endif
906
907	<	void SimInfo::getFortranGroupArrays(SimInfo* info,
591	<	vector<int>& FglobalGroupMembership,
592	<	vector<double>& mfact){
593	<
594	<	Molecule* myMols;
595	<	Atom** myAtoms;
596	<	int numAtom;
597	<	double mtot;
598	<	int numMol;
599	<	int numCutoffGroups;
600	<	CutoffGroup* myCutoffGroup;
601	<	vector<CutoffGroup*>::iterator iterCutoff;
602	<	Atom* cutoffAtom;
603	<	vector<Atom*>::iterator iterAtom;
604	<	int atomIndex;
605	<	double totalMass;
606	<
607	<	mfact.clear();
608	<	FglobalGroupMembership.clear();
609	<
907	>	comVel /= totalMass;
908
909	<	// Fix the silly fortran indexing problem
909	>	return comVel;
910	>	}
911	>
912	>	Vector3d SimInfo::getCom(){
913	>	SimInfo::MoleculeIterator i;
914	>	Molecule* mol;
915	>
916	>	Vector3d com(0.0);
917	>	double totalMass = 0.0;
918	>
919	>	for (mol = beginMolecule(i); mol != NULL; mol = nextMolecule(i)) {
920	>	double mass = mol->getMass();
921	>	totalMass += mass;
922	>	com += mass * mol->getCom();
923	>	}
924	>
925		#ifdef IS_MPI
926	<	numAtom = mpiSim->getNAtomsGlobal();
927	<	#else
928	<	numAtom = n_atoms;
926	>	double tmpMass = totalMass;
927	>	Vector3d tmpCom(com);
928	>	MPI_Allreduce(&tmpMass,&totalMass,1,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
929	>	MPI_Allreduce(tmpCom.getArrayPointer(), com.getArrayPointer(),3,MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD);
930		#endif
617	–	for (int i = 0; i < numAtom; i++)
618	–	FglobalGroupMembership.push_back(globalGroupMembership[i] + 1);
619	–
931
932	<	myMols = info->molecules;
622	<	numMol = info->n_mol;
623	<	for(int i  = 0; i < numMol; i++){
624	<	numCutoffGroups = myMols[i].getNCutoffGroups();
625	<	for(myCutoffGroup =myMols[i].beginCutoffGroup(iterCutoff);
626	<	myCutoffGroup != NULL;
627	<	myCutoffGroup =myMols[i].nextCutoffGroup(iterCutoff)){
932	>	com /= totalMass;
933
934	<	totalMass = myCutoffGroup->getMass();
935	<
936	<	for(cutoffAtom = myCutoffGroup->beginAtom(iterAtom);
937	<	cutoffAtom != NULL;
938	<	cutoffAtom = myCutoffGroup->nextAtom(iterAtom)){
939	<	mfact.push_back(cutoffAtom->getMass()/totalMass);
940	<	}
636	<	}
934	>	return com;
935	>
936	>	}
937	>
938	>	std::ostream& operator <<(std::ostream& o, SimInfo& info) {
939	>
940	>	return o;
941		}
942
943	<	}
943	>	}//end namespace oopse
944	>

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines