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root/group/trunk/OOPSE/libmdtools/SimSetup.cpp

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 644 by mmeineke, Tue Jul 22 16:41:08 2003 UTC vs.
Revision 1211 by tim, Tue Jun 1 15:57:30 2004 UTC

#	Line 1 | Line 1
1	<	#include <cstdlib>
1	>	#include <algorithm>
2	>	#include <stdlib.h>
3		#include <iostream>
4	<	#include <cmath>
5	<
4	>	#include <math.h>
5	>	#include <string>
6	>	#include <sprng.h>
7		#include "SimSetup.hpp"
8	+	#include "ReadWrite.hpp"
9		#include "parse_me.h"
10		#include "Integrator.hpp"
11		#include "simError.h"
12	+	#include "RigidBody.hpp"
13	+	#include "OOPSEMinimizer.hpp"
14	+	//#include "ConstraintElement.hpp"
15	+	//#include "ConstraintPair.hpp"
16
17		#ifdef IS_MPI
18		#include "mpiBASS.h"
#	Line 14 | Line 21
21
22		// some defines for ensemble and Forcefield  cases
23
24	<	#define NVE_ENS   0
25	<	#define NVT_ENS   1
26	<	#define NPTi_ENS  2
27	<	#define NPTf_ENS  3
28	<	#define NPTim_ENS 4
22	<	#define NPTfm_ENS 5
24	>	#define NVE_ENS        0
25	>	#define NVT_ENS        1
26	>	#define NPTi_ENS       2
27	>	#define NPTf_ENS       3
28	>	#define NPTxyz_ENS     4
29
30
31	<	#define FF_DUFF 0
32	<	#define FF_LJ   1
31	>	#define FF_DUFF  0
32	>	#define FF_LJ    1
33	>	#define FF_EAM   2
34	>	#define FF_H2O   3
35
36	+	using namespace std;
37
38	+	/**
39	+	* Check whether dividend is divisble by divisor or not
40	+	*/
41	+	bool isDivisible(double dividend, double divisor){
42	+	double tolerance = 0.000001;
43	+	double quotient;
44	+	double diff;
45	+	int intQuotient;
46	+
47	+	quotient = dividend / divisor;
48	+
49	+	if (quotient < 0)
50	+	quotient = -quotient;
51	+
52	+	intQuotient = int (quotient + tolerance);
53	+
54	+	diff = fabs(fabs(dividend) - intQuotient  * fabs(divisor));
55	+
56	+	if (diff <= tolerance)
57	+	return true;
58	+	else
59	+	return false;
60	+	}
61	+
62		SimSetup::SimSetup(){
63	+
64	+	initSuspend = false;
65	+	isInfoArray = 0;
66	+	nInfo = 1;
67	+
68		stamps = new MakeStamps();
69		globals = new Globals();
70	<
70	>
71	>
72		#ifdef IS_MPI
73	<	strcpy( checkPointMsg, "SimSetup creation successful" );
73	>	strcpy(checkPointMsg, "SimSetup creation successful");
74		MPIcheckPoint();
75		#endif // IS_MPI
76		}
#	Line 41 | Line 80 | SimSetup::~SimSetup(){
80		delete globals;
81		}
82
83	<	void SimSetup::parseFile( char* fileName ){
83	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
84	>	info = the_info;
85	>	nInfo = theNinfo;
86	>	isInfoArray = 1;
87	>	initSuspend = true;
88	>	}
89
90	+
91	+	void SimSetup::parseFile(char* fileName){
92		#ifdef IS_MPI
93	<	if( worldRank == 0 ){
93	>	if (worldRank == 0){
94		#endif // is_mpi
95	<
95	>
96		inFileName = fileName;
97	<	set_interface_stamps( stamps, globals );
98	<
97	>	set_interface_stamps(stamps, globals);
98	>
99		#ifdef IS_MPI
100		mpiEventInit();
101		#endif
102
103	<	yacc_BASS( fileName );
103	>	yacc_BASS(fileName);
104
105		#ifdef IS_MPI
106		throwMPIEvent(NULL);
107		}
108	<	else receiveParse();
108	>	else{
109	>	receiveParse();
110	>	}
111		#endif
112
113		}
114
115		#ifdef IS_MPI
116		void SimSetup::receiveParse(void){
117	<
118	<	set_interface_stamps( stamps, globals );
119	<	mpiEventInit();
120	<	MPIcheckPoint();
73	<	mpiEventLoop();
74	<
117	>	set_interface_stamps(stamps, globals);
118	>	mpiEventInit();
119	>	MPIcheckPoint();
120	>	mpiEventLoop();
121		}
122
123		#endif // is_mpi
124
125	<	void SimSetup::createSim( void ){
125	>	void SimSetup::createSim(void){
126
81	–	int i, j, k, globalAtomIndex;
82	–
127		// gather all of the information from the Bass file
128	<
128	>
129		gatherInfo();
130
131		// creation of complex system objects
#	Line 89 | Line 133 | void SimSetup::createSim( void ){
133		sysObjectsCreation();
134
135		// check on the post processing info
136	<
136	>
137		finalInfoCheck();
138
139		// initialize the system coordinates
140
141	<	initSystemCoords();
142	<
141	>	if ( !initSuspend ){
142	>	initSystemCoords();
143
144	+	if( !(globals->getUseInitTime()) )
145	+	info[0].currentTime = 0.0;
146	+	}
147	+
148		// make the output filenames
149
150		makeOutNames();
103	–
104	–	// make the integrator
151
106	–	makeIntegrator();
107	–
152		#ifdef IS_MPI
153		mpiSim->mpiRefresh();
154		#endif
#	Line 113 | Line 157 | void SimSetup::createSim( void ){
157
158		initFortran();
159
160	+	if (globals->haveMinimizer())
161	+	// make minimizer
162	+	makeMinimizer();
163	+	else
164	+	// make the integrator
165	+	makeIntegrator();
166
117	–
167		}
168
169
170	<	void SimSetup::makeMolecules( void ){
171	<
172	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
170	>	void SimSetup::makeMolecules(void){
171	>	int i, j, k;
172	>	int exI, exJ, exK, exL, slI, slJ;
173	>	int tempI, tempJ, tempK, tempL;
174	>	int molI;
175	>	int stampID, atomOffset, rbOffset;
176		molInit molInfo;
177		DirectionalAtom* dAtom;
178	+	RigidBody* myRB;
179	+	StuntDouble* mySD;
180		LinkedAssign* extras;
181		LinkedAssign* current_extra;
182		AtomStamp* currentAtom;
183		BondStamp* currentBond;
184		BendStamp* currentBend;
185		TorsionStamp* currentTorsion;
186	+	RigidBodyStamp* currentRigidBody;
187	+	CutoffGroupStamp* currentCutoffGroup;
188	+	CutoffGroup* myCutoffGroup;
189	+	int nCutoffGroups;// number of cutoff group of a molecule defined in mdl file
190	+	set<int> cutoffAtomSet; //atoms belong to  cutoffgroup defined at mdl file
191
192		bond_pair* theBonds;
193		bend_set* theBends;
194		torsion_set* theTorsions;
195
196	<
196	>	set<int> skipList;
197	>
198	>	double phi, theta, psi;
199	>	char* molName;
200	>	char rbName[100];
201	>
202	>	//ConstraintPair* consPair; //constraint pair
203	>	//ConstraintElement* consElement1;  //first element of constraint pair
204	>	//ConstraintElement* consElement2;  //second element of constraint pair
205	>	//int whichRigidBody;
206	>	//int consAtomIndex;  //index of constraint atom in rigid body's atom array
207	>	//vector<pair<int, int> > jointAtoms;
208		//init the forceField paramters
209
210		the_ff->readParams();
211
142	–
212		// init the atoms
213
214	<	double ux, uy, uz, u, uSqr;
146	<
147	<	atomOffset = 0;
148	<	excludeOffset = 0;
149	<	for(i=0; i<info->n_mol; i++){
150	<
151	<	stampID = the_molecules[i].getStampID();
214	>	int nMembers, nNew, rb1, rb2;
215
216	<	molInfo.nAtoms    = comp_stamps[stampID]->getNAtoms();
217	<	molInfo.nBonds    = comp_stamps[stampID]->getNBonds();
155	<	molInfo.nBends    = comp_stamps[stampID]->getNBends();
156	<	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
157	<	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
216	>	for (k = 0; k < nInfo; k++){
217	>	the_ff->setSimInfo(&(info[k]));
218
219	<	molInfo.myAtoms = &the_atoms[atomOffset];
220	<	molInfo.myExcludes = &the_excludes[excludeOffset];
161	<	molInfo.myBonds = new Bond*[molInfo.nBonds];
162	<	molInfo.myBends = new Bend*[molInfo.nBends];
163	<	molInfo.myTorsions = new Torsion*[molInfo.nTorsions];
219	>	atomOffset = 0;
220	>	groupOffset = 0;
221
222	<	theBonds = new bond_pair[molInfo.nBonds];
223	<	theBends = new bend_set[molInfo.nBends];
224	<	theTorsions = new torsion_set[molInfo.nTorsions];
168	<
169	<	// make the Atoms
170	<
171	<	for(j=0; j<molInfo.nAtoms; j++){
172	<
173	<	currentAtom = comp_stamps[stampID]->getAtom( j );
174	<	if( currentAtom->haveOrientation() ){
175	<
176	<	dAtom = new DirectionalAtom(j + atomOffset);
177	<	info->n_oriented++;
178	<	molInfo.myAtoms[j] = dAtom;
179	<
180	<	ux = currentAtom->getOrntX();
181	<	uy = currentAtom->getOrntY();
182	<	uz = currentAtom->getOrntZ();
183	<
184	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
185	<
186	<	u = sqrt( uSqr );
187	<	ux = ux / u;
188	<	uy = uy / u;
189	<	uz = uz / u;
190	<
191	<	dAtom->setSUx( ux );
192	<	dAtom->setSUy( uy );
193	<	dAtom->setSUz( uz );
194	<	}
195	<	else{
196	<	molInfo.myAtoms[j] = new GeneralAtom(j + atomOffset);
197	<	}
198	<	molInfo.myAtoms[j]->setType( currentAtom->getType() );
199	<
200	<	#ifdef IS_MPI
201	<
202	<	molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
203	<
204	<	#endif // is_mpi
205	<	}
206	<
207	<	// make the bonds
208	<	for(j=0; j<molInfo.nBonds; j++){
209	<
210	<	currentBond = comp_stamps[stampID]->getBond( j );
211	<	theBonds[j].a = currentBond->getA() + atomOffset;
212	<	theBonds[j].b = currentBond->getB() + atomOffset;
222	>	for (i = 0; i < info[k].n_mol; i++){
223	>	stampID = info[k].molecules[i].getStampID();
224	>	molName = comp_stamps[stampID]->getID();
225
226	<	exI = theBonds[j].a;
227	<	exJ = theBonds[j].b;
226	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
227	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
228	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
229	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
230	>	molInfo.nRigidBodies = comp_stamps[stampID]->getNRigidBodies();
231
232	<	// exclude_I must always be the smaller of the pair
218	<	if( exI > exJ ){
219	<	tempEx = exI;
220	<	exI = exJ;
221	<	exJ = tempEx;
222	<	}
223	<	#ifdef IS_MPI
224	<	tempEx = exI;
225	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
226	<	tempEx = exJ;
227	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
232	>	nCutoffGroups = comp_stamps[stampID]->getNCutoffGroups();
233
234	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
230	<	#else  // isn't MPI
234	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
235
236	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
237	<	#endif  //is_mpi
238	<	}
239	<	excludeOffset += molInfo.nBonds;
236	>	if (molInfo.nBonds > 0)
237	>	molInfo.myBonds = new Bond*[molInfo.nBonds];
238	>	else
239	>	molInfo.myBonds = NULL;
240
241	<	//make the bends
242	<	for(j=0; j<molInfo.nBends; j++){
241	>	if (molInfo.nBends > 0)
242	>	molInfo.myBends = new Bend*[molInfo.nBends];
243	>	else
244	>	molInfo.myBends = NULL;
245	>
246	>	if (molInfo.nTorsions > 0)
247	>	molInfo.myTorsions = new Torsion *[molInfo.nTorsions];
248	>	else
249	>	molInfo.myTorsions = NULL;
250	>
251	>	theBonds = new bond_pair[molInfo.nBonds];
252	>	theBends = new bend_set[molInfo.nBends];
253	>	theTorsions = new torsion_set[molInfo.nTorsions];
254
255	<	currentBend = comp_stamps[stampID]->getBend( j );
256	<	theBends[j].a = currentBend->getA() + atomOffset;
257	<	theBends[j].b = currentBend->getB() + atomOffset;
258	<	theBends[j].c = currentBend->getC() + atomOffset;
259	<
260	<	if( currentBend->haveExtras() ){
261	<
262	<	extras = currentBend->getExtras();
263	<	current_extra = extras;
264	<
265	<	while( current_extra != NULL ){
266	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
267	<
268	<	switch( current_extra->getType() ){
269	<
270	<	case 0:
271	<	theBends[j].ghost =
272	<	current_extra->getInt() + atomOffset;
273	<	theBends[j].isGhost = 1;
274	<	break;
275	<
276	<	case 1:
277	<	theBends[j].ghost =
278	<	(int)current_extra->getDouble() + atomOffset;
279	<	theBends[j].isGhost = 1;
280	<	break;
281	<
282	<	default:
283	<	sprintf( painCave.errMsg,
284	<	"SimSetup Error: ghostVectorSource was neither a "
285	<	"double nor an int.\n"
286	<	"-->Bend[%d] in %s\n",
287	<	j, comp_stamps[stampID]->getID() );
288	<	painCave.isFatal = 1;
289	<	simError();
290	<	}
291	<	}
292	<
293	<	else{
294	<
295	<	sprintf( painCave.errMsg,
296	<	"SimSetup Error: unhandled bend assignment:\n"
297	<	"    -->%s in Bend[%d] in %s\n",
298	<	current_extra->getlhs(),
299	<	j, comp_stamps[stampID]->getID() );
300	<	painCave.isFatal = 1;
301	<	simError();
302	<	}
303	<
304	<	current_extra = current_extra->getNext();
305	<	}
255	>	// make the Atoms
256	>
257	>	for (j = 0; j < molInfo.nAtoms; j++){
258	>	currentAtom = comp_stamps[stampID]->getAtom(j);
259	>
260	>	if (currentAtom->haveOrientation()){
261	>	dAtom = new DirectionalAtom((j + atomOffset),
262	>	info[k].getConfiguration());
263	>	info[k].n_oriented++;
264	>	molInfo.myAtoms[j] = dAtom;
265	>
266	>	// Directional Atoms have standard unit vectors which are oriented
267	>	// in space using the three Euler angles.  We assume the standard
268	>	// unit vector was originally along the z axis below.
269	>
270	>	phi = currentAtom->getEulerPhi() * M_PI / 180.0;
271	>	theta = currentAtom->getEulerTheta() * M_PI / 180.0;
272	>	psi = currentAtom->getEulerPsi()* M_PI / 180.0;
273	>
274	>	dAtom->setUnitFrameFromEuler(phi, theta, psi);
275	>
276	>	}
277	>	else{
278	>
279	>	molInfo.myAtoms[j] = new Atom((j + atomOffset), info[k].getConfiguration());
280	>
281	>	}
282	>
283	>	molInfo.myAtoms[j]->setType(currentAtom->getType());
284	>	#ifdef IS_MPI
285	>
286	>	molInfo.myAtoms[j]->setGlobalIndex(globalAtomIndex[j + atomOffset]);
287	>
288	>	#endif // is_mpi
289	>	}
290	>
291	>	// make the bonds
292	>	for (j = 0; j < molInfo.nBonds; j++){
293	>	currentBond = comp_stamps[stampID]->getBond(j);
294	>	theBonds[j].a = currentBond->getA() + atomOffset;
295	>	theBonds[j].b = currentBond->getB() + atomOffset;
296	>
297	>	tempI = theBonds[j].a;
298	>	tempJ = theBonds[j].b;
299	>
300	>	#ifdef IS_MPI
301	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
302	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
303	>	#else
304	>	exI = tempI + 1;
305	>	exJ = tempJ + 1;
306	>	#endif
307	>
308	>	info[k].excludes->addPair(exI, exJ);
309		}
310	<
311	<	if( !theBends[j].isGhost ){
312	<
313	<	exI = theBends[j].a;
314	<	exJ = theBends[j].c;
310	>
311	>	//make the bends
312	>	for (j = 0; j < molInfo.nBends; j++){
313	>	currentBend = comp_stamps[stampID]->getBend(j);
314	>	theBends[j].a = currentBend->getA() + atomOffset;
315	>	theBends[j].b = currentBend->getB() + atomOffset;
316	>	theBends[j].c = currentBend->getC() + atomOffset;
317	>
318	>	if (currentBend->haveExtras()){
319	>	extras = currentBend->getExtras();
320	>	current_extra = extras;
321	>
322	>	while (current_extra != NULL){
323	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
324	>	switch (current_extra->getType()){
325	>	case 0:
326	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
327	>	theBends[j].isGhost = 1;
328	>	break;
329	>
330	>	case 1:
331	>	theBends[j].ghost = (int) current_extra->getDouble() +
332	>	atomOffset;
333	>	theBends[j].isGhost = 1;
334	>	break;
335	>
336	>	default:
337	>	sprintf(painCave.errMsg,
338	>	"SimSetup Error: ghostVectorSource was neither a "
339	>	"double nor an int.\n"
340	>	"-->Bend[%d] in %s\n",
341	>	j, comp_stamps[stampID]->getID());
342	>	painCave.isFatal = 1;
343	>	simError();
344	>	}
345	>	}
346	>	else{
347	>	sprintf(painCave.errMsg,
348	>	"SimSetup Error: unhandled bend assignment:\n"
349	>	"    -->%s in Bend[%d] in %s\n",
350	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
351	>	painCave.isFatal = 1;
352	>	simError();
353	>	}
354	>
355	>	current_extra = current_extra->getNext();
356	>	}
357	>	}
358	>
359	>	if (theBends[j].isGhost) {
360	>
361	>	tempI = theBends[j].a;
362	>	tempJ = theBends[j].b;
363	>
364	>	#ifdef IS_MPI
365	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
366	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
367	>	#else
368	>	exI = tempI + 1;
369	>	exJ = tempJ + 1;
370	>	#endif
371	>	info[k].excludes->addPair(exI, exJ);
372	>
373	>	} else {
374	>
375	>	tempI = theBends[j].a;
376	>	tempJ = theBends[j].b;
377	>	tempK = theBends[j].c;
378	>
379	>	#ifdef IS_MPI
380	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
381	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
382	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
383	>	#else
384	>	exI = tempI + 1;
385	>	exJ = tempJ + 1;
386	>	exK = tempK + 1;
387	>	#endif
388	>
389	>	info[k].excludes->addPair(exI, exK);
390	>	info[k].excludes->addPair(exI, exJ);
391	>	info[k].excludes->addPair(exJ, exK);
392	>	}
393		}
394	<	else{
395	<
396	<	exI = theBends[j].a;
397	<	exJ = theBends[j].b;
398	<	}
399	<
400	<	// exclude_I must always be the smaller of the pair
401	<	if( exI > exJ ){
402	<	tempEx = exI;
403	<	exI = exJ;
404	<	exJ = tempEx;
405	<	}
394	>
395	>	for (j = 0; j < molInfo.nTorsions; j++){
396	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
397	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
398	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
399	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
400	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
401	>
402	>	tempI = theTorsions[j].a;
403	>	tempJ = theTorsions[j].b;
404	>	tempK = theTorsions[j].c;
405	>	tempL = theTorsions[j].d;
406	>
407		#ifdef IS_MPI
408	<	tempEx = exI;
409	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
410	<	tempEx = exJ;
411	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
412	<
413	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
414	<	#else  // isn't MPI
415	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
416	<	#endif  //is_mpi
417	<	}
321	<	excludeOffset += molInfo.nBends;
408	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
409	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
410	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
411	>	exL = info[k].atoms[tempL]->getGlobalIndex() + 1;
412	>	#else
413	>	exI = tempI + 1;
414	>	exJ = tempJ + 1;
415	>	exK = tempK + 1;
416	>	exL = tempL + 1;
417	>	#endif
418
419	<	for(j=0; j<molInfo.nTorsions; j++){
419	>	info[k].excludes->addPair(exI, exJ);
420	>	info[k].excludes->addPair(exI, exK);
421	>	info[k].excludes->addPair(exI, exL);
422	>	info[k].excludes->addPair(exJ, exK);
423	>	info[k].excludes->addPair(exJ, exL);
424	>	info[k].excludes->addPair(exK, exL);
425	>	}
426	>
427
428	<	currentTorsion = comp_stamps[stampID]->getTorsion( j );
326	<	theTorsions[j].a = currentTorsion->getA() + atomOffset;
327	<	theTorsions[j].b = currentTorsion->getB() + atomOffset;
328	<	theTorsions[j].c = currentTorsion->getC() + atomOffset;
329	<	theTorsions[j].d = currentTorsion->getD() + atomOffset;
428	>	molInfo.myRigidBodies.clear();
429
430	<	exI = theTorsions[j].a;
332	<	exJ = theTorsions[j].d;
430	>	for (j = 0; j < molInfo.nRigidBodies; j++){
431
432	<	// exclude_I must always be the smaller of the pair
433	<	if( exI > exJ ){
434	<	tempEx = exI;
435	<	exI = exJ;
436	<	exJ = tempEx;
432	>	currentRigidBody = comp_stamps[stampID]->getRigidBody(j);
433	>	nMembers = currentRigidBody->getNMembers();
434	>
435	>	// Create the Rigid Body:
436	>
437	>	myRB = new RigidBody();
438	>
439	>	sprintf(rbName,"%s_RB_%d", molName, j);
440	>	myRB->setType(rbName);
441	>
442	>	for (rb1 = 0; rb1 < nMembers; rb1++) {
443	>
444	>	// molI is atom numbering inside this molecule
445	>	molI = currentRigidBody->getMember(rb1);
446	>
447	>	// tempI is atom numbering on local processor
448	>	tempI = molI + atomOffset;
449	>
450	>	// currentAtom is the AtomStamp (which we need for
451	>	// rigid body reference positions)
452	>	currentAtom = comp_stamps[stampID]->getAtom(molI);
453	>
454	>	// When we add to the rigid body, add the atom itself and
455	>	// the stamp info:
456	>
457	>	myRB->addAtom(info[k].atoms[tempI], currentAtom);
458	>
459	>	// Add this atom to the Skip List for the integrators
460	>	#ifdef IS_MPI
461	>	slI = info[k].atoms[tempI]->getGlobalIndex();
462	>	#else
463	>	slI = tempI;
464	>	#endif
465	>	skipList.insert(slI);
466	>
467	>	}
468	>
469	>	for(rb1 = 0; rb1 < nMembers - 1; rb1++) {
470	>	for(rb2 = rb1+1; rb2 < nMembers; rb2++) {
471	>
472	>	tempI = currentRigidBody->getMember(rb1);
473	>	tempJ = currentRigidBody->getMember(rb2);
474	>
475	>	// Some explanation is required here.
476	>	// Fortran indexing starts at 1, while c indexing starts at 0
477	>	// Also, in parallel computations, the GlobalIndex is
478	>	// used for the exclude list:
479	>
480	>	#ifdef IS_MPI
481	>	exI = molInfo.myAtoms[tempI]->getGlobalIndex() + 1;
482	>	exJ = molInfo.myAtoms[tempJ]->getGlobalIndex() + 1;
483	>	#else
484	>	exI = molInfo.myAtoms[tempI]->getIndex() + 1;
485	>	exJ = molInfo.myAtoms[tempJ]->getIndex() + 1;
486	>	#endif
487	>
488	>	info[k].excludes->addPair(exI, exJ);
489	>
490	>	}
491	>	}
492	>
493	>	molInfo.myRigidBodies.push_back(myRB);
494	>	info[k].rigidBodies.push_back(myRB);
495		}
496	+
497	+
498	+	//create cutoff group for molecule
499	+
500	+	cutoffAtomSet.clear();
501	+	molInfo.myCutoffGroups.clear();
502	+
503	+	for (j = 0; j < nCutoffGroups; j++){
504	+
505	+	currentCutoffGroup = comp_stamps[stampID]->getCutoffGroup(j);
506	+	nMembers = currentCutoffGroup->getNMembers();
507	+
508	+	myCutoffGroup = new CutoffGroup();
509	+	myCutoffGroup->setGlobalIndex(globalGroupIndex[j + groupOffset]);
510	+
511	+	for (int cg = 0; cg < nMembers; cg++) {
512	+
513	+	// molI is atom numbering inside this molecule
514	+	molI = currentCutoffGroup->getMember(cg);
515	+
516	+	// tempI is atom numbering on local processor
517	+	tempI = molI + atomOffset;
518	+
519		#ifdef IS_MPI
520	<	tempEx = exI;
521	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
522	<	tempEx = exJ;
523	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
520	>	globalID = info[k].atoms[tempI]->getGlobalIndex()
521	>	#else
522	>	globalID = info[k].atoms[tempI]->getIndex();
523	>	#endif
524	>
525	>	globalGroupMembership[globalID] = globalGroupIndex[j+groupOffset];
526	>
527	>	myCutoffGroup->addAtom(info[k].atoms[tempI]);
528	>
529	>	cutoffAtomSet.insert(tempI);
530	>	}
531	>
532	>	molInfo.myCutoffGroups.push_back(myCutoffGroup);
533	>	groupOffset++;
534	>
535	>	}//end for (j = 0; j < molInfo.nCutoffGroups; j++)
536	>
537	>	//creat a cutoff group for every atom  in current molecule which does not belong to cutoffgroup defined at mdl file
538	>
539	>	for(j = 0; j < molInfo.nAtoms; j++){
540	>
541	>	if(cutoffAtomSet.find(molInfo.myAtoms[j]->getIndex()) == cutoffAtomSet.end()){
542	>	myCutoffGroup = new CutoffGroup();
543	>	myCutoffGroup->addAtom(molInfo.myAtoms[j]);
544	>	myCutoffGroup->setGlobalIndex(globalGroupIndex[j + groupOffset]);
545	>	#ifdef IS_MPI
546	>	globalID = info[k].atoms[atomOffset + j]->getGlobalIndex()
547	>	#else
548	>	globalID = info[k].atoms[atomOffset + j]->getIndex();
549	>	#endif
550	>	globalGroupMembership[globalID] = globalGroupIndex[j+groupOffset];
551	>	molInfo.myCutoffGroups.push_back(myCutoffGroup);
552	>	groupOffset++;
553	>	}
554	>
555	>	}
556	>
557	>	// After this is all set up, scan through the atoms to
558	>	// see if they can be added to the integrableObjects:
559	>
560	>	molInfo.myIntegrableObjects.clear();
561
346	–	the_excludes[j+excludeOffset]->setPair( exI, exJ );
347	–	#else  // isn't MPI
348	–	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
349	–	#endif  //is_mpi
350	–	}
351	–	excludeOffset += molInfo.nTorsions;
562
563	<
354	<	// send the arrays off to the forceField for init.
563	>	for (j = 0; j < molInfo.nAtoms; j++){
564
565	<	the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms );
566	<	the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds );
567	<	the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends );
568	<	the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions );
565	>	#ifdef IS_MPI
566	>	slJ = molInfo.myAtoms[j]->getGlobalIndex();
567	>	#else
568	>	slJ = j+atomOffset;
569	>	#endif
570
571	+	// if they aren't on the skip list, then they can be integrated
572
573	<	the_molecules[i].initialize( molInfo );
573	>	if (skipList.find(slJ) == skipList.end()) {
574	>	mySD = (StuntDouble *) molInfo.myAtoms[j];
575	>	info[k].integrableObjects.push_back(mySD);
576	>	molInfo.myIntegrableObjects.push_back(mySD);
577	>	}
578	>	}
579
580	+	// all rigid bodies are integrated:
581
582	<	atomOffset += molInfo.nAtoms;
583	<	delete[] theBonds;
584	<	delete[] theBends;
585	<	delete[] theTorsions;
582	>	for (j = 0; j < molInfo.nRigidBodies; j++) {
583	>	mySD = (StuntDouble *) molInfo.myRigidBodies[j];
584	>	info[k].integrableObjects.push_back(mySD);
585	>	molInfo.myIntegrableObjects.push_back(mySD);
586	>	}
587	>
588	>
589	>	/*
590	>
591	>	//creat ConstraintPair.
592	>	molInfo.myConstraintPair.clear();
593	>
594	>	for (j = 0; j < molInfo.nBonds; j++){
595	>
596	>	//if both atoms are in the same rigid body, just skip it
597	>	currentBond = comp_stamps[stampID]->getBond(j);
598	>	if(!comp_stamps[stampID]->isBondInSameRigidBody(currentBond)){
599	>
600	>	tempI = currentBond->getA() + atomOffset;
601	>	if( comp_stamps[stampID]->isAtomInRigidBody(currentBond->getA(), whichRigidBody, consAtomIndex))
602	>	consElement1 = new ConstraintRigidBody(molInfo.myRigidBodies[whichRigidBody], consAtomIndex);
603	>	else
604	>	consElement1 = new ConstraintAtom(info[k].atoms[tempI]);
605	>
606	>	tempJ =  currentBond->getB() + atomOffset;
607	>	if(comp_stamps[stampID]->isAtomInRigidBody(currentBond->getB(), whichRigidBody, consAtomIndex))
608	>	consElement2 = new ConstraintRigidBody(molInfo.myRigidBodies[whichRigidBody], consAtomIndex);
609	>	else
610	>	consElement2 = new ConstraintAtom(info[k].atoms[tempJ]);
611	>
612	>	consPair = new DistanceConstraintPair(consElement1, consElement2);
613	>	molInfo.myConstraintPairs.push_back(consPair);
614	>	}
615	>	}
616	>
617	>	//loop over rigid bodies, if two rigid bodies share same joint, creat a HingeConstraintPair
618	>	for (int rb1 = 0; rb1 < molInfo.nRigidBodies -1 ; rb1++){
619	>	for (int rb2 = rb1 + 1; rb2 < molInfo.nRigidBodies ; rb2++){
620	>
621	>	jointAtoms = comp_stamps[stampID]->getJointAtoms(rb1, rb2);
622	>
623	>	for(size_t m = 0; m < jointAtoms.size(); m++){
624	>	consElement1 = new ConstraintRigidBody(molInfo.myRigidBodies[rb1], jointAtoms[m].first);
625	>	consElement2 = new ConstraintRigidBody(molInfo.myRigidBodies[rb2], jointAtoms[m].second);
626	>
627	>	consPair = new JointConstraintPair(consElement1, consElement2);
628	>	molInfo.myConstraintPairs.push_back(consPair);
629	>	}
630	>
631	>	}
632	>	}
633	>
634	>	*/
635	>	// send the arrays off to the forceField for init.
636	>
637	>	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
638	>	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
639	>	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
640	>	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
641	>	theTorsions);
642	>
643	>	info[k].molecules[i].initialize(molInfo);
644	>
645	>
646	>	atomOffset += molInfo.nAtoms;
647	>	delete[] theBonds;
648	>	delete[] theBends;
649	>	delete[] theTorsions;
650	>	}
651		}
652
653		#ifdef IS_MPI
654	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
654	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
655		MPIcheckPoint();
656		#endif // is_mpi
657
376	–	// clean up the forcefield
377	–	the_ff->calcRcut();
378	–	the_ff->cleanMe();
379	–
658		}
659
660	<	void SimSetup::initFromBass( void ){
383	<
660	>	void SimSetup::initFromBass(void){
661		int i, j, k;
662		int n_cells;
663		double cellx, celly, cellz;
#	Line 389 | Line 666 | void SimSetup::initFromBass( void ){
666		int n_extra;
667		int have_extra, done;
668
669	<	temp1 = (double)tot_nmol / 4.0;
670	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
671	<	temp3 = ceil( temp2 );
669	>	double vel[3];
670	>	vel[0] = 0.0;
671	>	vel[1] = 0.0;
672	>	vel[2] = 0.0;
673
674	<	have_extra =0;
675	<	if( temp2 < temp3 ){ // we have a non-complete lattice
676	<	have_extra =1;
674	>	temp1 = (double) tot_nmol / 4.0;
675	>	temp2 = pow(temp1, (1.0 / 3.0));
676	>	temp3 = ceil(temp2);
677
678	<	n_cells = (int)temp3 - 1;
679	<	cellx = info->boxL[0] / temp3;
680	<	celly = info->boxL[1] / temp3;
681	<	cellz = info->boxL[2] / temp3;
404	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
405	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
406	<	n_per_extra = (int)ceil( temp1 );
678	>	have_extra = 0;
679	>	if (temp2 < temp3){
680	>	// we have a non-complete lattice
681	>	have_extra = 1;
682
683	<	if( n_per_extra > 4){
684	<	sprintf( painCave.errMsg,
685	<	"SimSetup error. There has been an error in constructing"
686	<	" the non-complete lattice.\n" );
683	>	n_cells = (int) temp3 - 1;
684	>	cellx = info[0].boxL[0] / temp3;
685	>	celly = info[0].boxL[1] / temp3;
686	>	cellz = info[0].boxL[2] / temp3;
687	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
688	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
689	>	n_per_extra = (int) ceil(temp1);
690	>
691	>	if (n_per_extra > 4){
692	>	sprintf(painCave.errMsg,
693	>	"SimSetup error. There has been an error in constructing"
694	>	" the non-complete lattice.\n");
695		painCave.isFatal = 1;
696		simError();
697		}
698		}
699		else{
700	<	n_cells = (int)temp3;
701	<	cellx = info->boxL[0] / temp3;
702	<	celly = info->boxL[1] / temp3;
703	<	cellz = info->boxL[2] / temp3;
700	>	n_cells = (int) temp3;
701	>	cellx = info[0].boxL[0] / temp3;
702	>	celly = info[0].boxL[1] / temp3;
703	>	cellz = info[0].boxL[2] / temp3;
704		}
705
706		current_mol = 0;
#	Line 425 | Line 708 | void SimSetup::initFromBass( void ){
708		current_comp = 0;
709		current_atom_ndx = 0;
710
711	<	for( i=0; i < n_cells ; i++ ){
712	<	for( j=0; j < n_cells; j++ ){
713	<	for( k=0; k < n_cells; k++ ){
711	>	for (i = 0; i < n_cells ; i++){
712	>	for (j = 0; j < n_cells; j++){
713	>	for (k = 0; k < n_cells; k++){
714	>	makeElement(i * cellx, j * celly, k * cellz);
715
716	<	makeElement( i * cellx,
433	<	j * celly,
434	<	k * cellz );
716	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
717
718	<	makeElement( i * cellx + 0.5 * cellx,
437	<	j * celly + 0.5 * celly,
438	<	k * cellz );
718	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
719
720	<	makeElement( i * cellx,
441	<	j * celly + 0.5 * celly,
442	<	k * cellz + 0.5 * cellz );
443	<
444	<	makeElement( i * cellx + 0.5 * cellx,
445	<	j * celly,
446	<	k * cellz + 0.5 * cellz );
720	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
721		}
722		}
723		}
724
725	<	if( have_extra ){
725	>	if (have_extra){
726		done = 0;
727
728		int start_ndx;
729	<	for( i=0; i < (n_cells+1) && !done; i++ ){
730	<	for( j=0; j < (n_cells+1) && !done; j++ ){
729	>	for (i = 0; i < (n_cells + 1) && !done; i++){
730	>	for (j = 0; j < (n_cells + 1) && !done; j++){
731	>	if (i < n_cells){
732	>	if (j < n_cells){
733	>	start_ndx = n_cells;
734	>	}
735	>	else
736	>	start_ndx = 0;
737	>	}
738	>	else
739	>	start_ndx = 0;
740
741	<	if( i < n_cells ){
741	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
742	>	makeElement(i * cellx, j * celly, k * cellz);
743	>	done = (current_mol >= tot_nmol);
744
745	<	if( j < n_cells ){
746	<	start_ndx = n_cells;
747	<	}
748	<	else start_ndx = 0;
749	<	}
465	<	else start_ndx = 0;
745	>	if (!done && n_per_extra > 1){
746	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
747	>	k * cellz);
748	>	done = (current_mol >= tot_nmol);
749	>	}
750
751	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
751	>	if (!done && n_per_extra > 2){
752	>	makeElement(i * cellx, j * celly + 0.5 * celly,
753	>	k * cellz + 0.5 * cellz);
754	>	done = (current_mol >= tot_nmol);
755	>	}
756
757	<	makeElement( i * cellx,
758	<	j * celly,
759	<	k * cellz );
760	<	done = ( current_mol >= tot_nmol );
761	<
762	<	if( !done && n_per_extra > 1 ){
475	<	makeElement( i * cellx + 0.5 * cellx,
476	<	j * celly + 0.5 * celly,
477	<	k * cellz );
478	<	done = ( current_mol >= tot_nmol );
479	<	}
480	<
481	<	if( !done && n_per_extra > 2){
482	<	makeElement( i * cellx,
483	<	j * celly + 0.5 * celly,
484	<	k * cellz + 0.5 * cellz );
485	<	done = ( current_mol >= tot_nmol );
486	<	}
487	<
488	<	if( !done && n_per_extra > 3){
489	<	makeElement( i * cellx + 0.5 * cellx,
490	<	j * celly,
491	<	k * cellz + 0.5 * cellz );
492	<	done = ( current_mol >= tot_nmol );
493	<	}
494	<	}
757	>	if (!done && n_per_extra > 3){
758	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
759	>	k * cellz + 0.5 * cellz);
760	>	done = (current_mol >= tot_nmol);
761	>	}
762	>	}
763		}
764		}
765		}
766
767	<
768	<	for( i=0; i<info->n_atoms; i++ ){
501	<	info->atoms[i]->set_vx( 0.0 );
502	<	info->atoms[i]->set_vy( 0.0 );
503	<	info->atoms[i]->set_vz( 0.0 );
767	>	for (i = 0; i < info[0].n_atoms; i++){
768	>	info[0].atoms[i]->setVel(vel);
769		}
770		}
771
772	<	void SimSetup::makeElement( double x, double y, double z ){
508	<
772	>	void SimSetup::makeElement(double x, double y, double z){
773		int k;
774		AtomStamp* current_atom;
775		DirectionalAtom* dAtom;
776		double rotMat[3][3];
777	+	double pos[3];
778
779	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
780	<
781	<	current_atom = comp_stamps[current_comp]->getAtom( k );
782	<	if( !current_atom->havePosition() ){
783	<	sprintf( painCave.errMsg,
784	<	"SimSetup:initFromBass error.\n"
785	<	"\tComponent %s, atom %s does not have a position specified.\n"
786	<	"\tThe initialization routine is unable to give a start"
787	<	" position.\n",
523	<	comp_stamps[current_comp]->getID(),
524	<	current_atom->getType() );
779	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
780	>	current_atom = comp_stamps[current_comp]->getAtom(k);
781	>	if (!current_atom->havePosition()){
782	>	sprintf(painCave.errMsg,
783	>	"SimSetup:initFromBass error.\n"
784	>	"\tComponent %s, atom %s does not have a position specified.\n"
785	>	"\tThe initialization routine is unable to give a start"
786	>	" position.\n",
787	>	comp_stamps[current_comp]->getID(), current_atom->getType());
788		painCave.isFatal = 1;
789		simError();
790		}
791
792	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
793	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
794	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
792	>	pos[0] = x + current_atom->getPosX();
793	>	pos[1] = y + current_atom->getPosY();
794	>	pos[2] = z + current_atom->getPosZ();
795
796	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
796	>	info[0].atoms[current_atom_ndx]->setPos(pos);
797
798	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
798	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
799	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
800
801		rotMat[0][0] = 1.0;
802		rotMat[0][1] = 0.0;
#	Line 546 | Line 810 | void SimSetup::makeElement( double x, double y, double
810		rotMat[2][1] = 0.0;
811		rotMat[2][2] = 1.0;
812
813	<	dAtom->setA( rotMat );
813	>	dAtom->setA(rotMat);
814		}
815
816		current_atom_ndx++;
#	Line 555 | Line 819 | void SimSetup::makeElement( double x, double y, double
819		current_mol++;
820		current_comp_mol++;
821
822	<	if( current_comp_mol >= components_nmol[current_comp] ){
559	<
822	>	if (current_comp_mol >= components_nmol[current_comp]){
823		current_comp_mol = 0;
824		current_comp++;
825		}
826		}
827
828
829	<	void SimSetup::gatherInfo( void ){
830	<	int i,j,k;
829	>	void SimSetup::gatherInfo(void){
830	>	int i;
831
832		ensembleCase = -1;
833		ffCase = -1;
834
572	–	// get the stamps and globals;
573	–	stamps = stamps;
574	–	globals = globals;
575	–
835		// set the easy ones first
836	<	info->target_temp = globals->getTargetTemp();
837	<	info->dt = globals->getDt();
838	<	info->run_time = globals->getRunTime();
836	>
837	>	for (i = 0; i < nInfo; i++){
838	>	info[i].target_temp = globals->getTargetTemp();
839	>	info[i].dt = globals->getDt();
840	>	info[i].run_time = globals->getRunTime();
841	>	}
842		n_components = globals->getNComponents();
843
844
845		// get the forceField
846
847	<	strcpy( force_field, globals->getForceField() );
847	>	strcpy(force_field, globals->getForceField());
848
849	<	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
850	<	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
849	>	if (!strcasecmp(force_field, "DUFF")){
850	>	ffCase = FF_DUFF;
851	>	}
852	>	else if (!strcasecmp(force_field, "LJ")){
853	>	ffCase = FF_LJ;
854	>	}
855	>	else if (!strcasecmp(force_field, "EAM")){
856	>	ffCase = FF_EAM;
857	>	}
858	>	else if (!strcasecmp(force_field, "WATER")){
859	>	ffCase = FF_H2O;
860	>	}
861		else{
862	<	sprintf( painCave.errMsg,
863	<	"SimSetup Error. Unrecognized force field -> %s\n",
864	<	force_field );
865	<	painCave.isFatal = 1;
594	<	simError();
862	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
863	>	force_field);
864	>	painCave.isFatal = 1;
865	>	simError();
866		}
867
868	<	// get the ensemble
868	>	// get the ensemble
869
870	<	strcpy( ensemble, globals->getEnsemble() );
870	>	strcpy(ensemble, globals->getEnsemble());
871
872	<	if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
873	<	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
874	<	else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
872	>	if (!strcasecmp(ensemble, "NVE")){
873	>	ensembleCase = NVE_ENS;
874	>	}
875	>	else if (!strcasecmp(ensemble, "NVT")){
876	>	ensembleCase = NVT_ENS;
877	>	}
878	>	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
879		ensembleCase = NPTi_ENS;
880	<	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
881	<	else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
882	<	else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
880	>	}
881	>	else if (!strcasecmp(ensemble, "NPTf")){
882	>	ensembleCase = NPTf_ENS;
883	>	}
884	>	else if (!strcasecmp(ensemble, "NPTxyz")){
885	>	ensembleCase = NPTxyz_ENS;
886	>	}
887		else{
888	<	sprintf( painCave.errMsg,
889	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
890	<	"reverting to NVE for this simulation.\n",
891	<	ensemble );
892	<	painCave.isFatal = 0;
893	<	simError();
894	<	strcpy( ensemble, "NVE" );
895	<	ensembleCase = NVE_ENS;
888	>	sprintf(painCave.errMsg,
889	>	"SimSetup Warning. Unrecognized Ensemble -> %s \n"
890	>	"\treverting to NVE for this simulation.\n",
891	>	ensemble);
892	>	painCave.isFatal = 0;
893	>	simError();
894	>	strcpy(ensemble, "NVE");
895	>	ensembleCase = NVE_ENS;
896		}
618	–	strcpy( info->ensemble, ensemble );
897
898	<	// get the mixing rule
898	>	for (i = 0; i < nInfo; i++){
899	>	strcpy(info[i].ensemble, ensemble);
900
901	<	strcpy( info->mixingRule, globals->getMixingRule() );
902	<	info->usePBC = globals->getPBC();
903	<
904	<
901	>	// get the mixing rule
902	>
903	>	strcpy(info[i].mixingRule, globals->getMixingRule());
904	>	info[i].usePBC = globals->getPBC();
905	>	}
906	>
907		// get the components and calculate the tot_nMol and indvidual n_mol
908	<
908	>
909		the_components = globals->getComponents();
910		components_nmol = new int[n_components];
911
912
913	<	if( !globals->haveNMol() ){
913	>	if (!globals->haveNMol()){
914		// we don't have the total number of molecules, so we assume it is
915		// given in each component
916
917		tot_nmol = 0;
918	<	for( i=0; i<n_components; i++ ){
919	<
920	<	if( !the_components[i]->haveNMol() ){
921	<	// we have a problem
922	<	sprintf( painCave.errMsg,
923	<	"SimSetup Error. No global NMol or component NMol"
924	<	" given. Cannot calculate the number of atoms.\n" );
925	<	painCave.isFatal = 1;
645	<	simError();
918	>	for (i = 0; i < n_components; i++){
919	>	if (!the_components[i]->haveNMol()){
920	>	// we have a problem
921	>	sprintf(painCave.errMsg,
922	>	"SimSetup Error. No global NMol or component NMol given.\n"
923	>	"\tCannot calculate the number of atoms.\n");
924	>	painCave.isFatal = 1;
925	>	simError();
926		}
927
928		tot_nmol += the_components[i]->getNMol();
#	Line 650 | Line 930 | void SimSetup::gatherInfo( void ){
930		}
931		}
932		else{
933	<	sprintf( painCave.errMsg,
934	<	"SimSetup error.\n"
935	<	"\tSorry, the ability to specify total"
936	<	" nMols and then give molfractions in the components\n"
937	<	"\tis not currently supported."
938	<	" Please give nMol in the components.\n" );
933	>	sprintf(painCave.errMsg,
934	>	"SimSetup error.\n"
935	>	"\tSorry, the ability to specify total"
936	>	" nMols and then give molfractions in the components\n"
937	>	"\tis not currently supported."
938	>	" Please give nMol in the components.\n");
939		painCave.isFatal = 1;
940		simError();
941		}
942
943	<	// set the status, sample, and thermal kick times
944	<
945	<	if( globals->haveSampleTime() ){
946	<	info->sampleTime = globals->getSampleTime();
947	<	info->statusTime = info->sampleTime;
948	<	info->thermalTime = info->sampleTime;
943	>	//check whether sample time, status time, thermal time and reset time are divisble by dt
944	>	if (globals->haveSampleTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
945	>	sprintf(painCave.errMsg,
946	>	"Sample time is not divisible by dt.\n"
947	>	"\tThis will result in samples that are not uniformly\n"
948	>	"\tdistributed in time.  If this is a problem, change\n"
949	>	"\tyour sampleTime variable.\n");
950	>	painCave.isFatal = 0;
951	>	simError();
952		}
670	–	else{
671	–	info->sampleTime = globals->getRunTime();
672	–	info->statusTime = info->sampleTime;
673	–	info->thermalTime = info->sampleTime;
674	–	}
953
954	<	if( globals->haveStatusTime() ){
955	<	info->statusTime = globals->getStatusTime();
954	>	if (globals->haveStatusTime() && !isDivisible(globals->getStatusTime(), globals->getDt())){
955	>	sprintf(painCave.errMsg,
956	>	"Status time is not divisible by dt.\n"
957	>	"\tThis will result in status reports that are not uniformly\n"
958	>	"\tdistributed in time.  If this is a problem, change \n"
959	>	"\tyour statusTime variable.\n");
960	>	painCave.isFatal = 0;
961	>	simError();
962		}
963
964	<	if( globals->haveThermalTime() ){
965	<	info->thermalTime = globals->getThermalTime();
966	<	}
964	>	if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
965	>	sprintf(painCave.errMsg,
966	>	"Thermal time is not divisible by dt.\n"
967	>	"\tThis will result in thermalizations that are not uniformly\n"
968	>	"\tdistributed in time.  If this is a problem, change \n"
969	>	"\tyour thermalTime variable.\n");
970	>	painCave.isFatal = 0;
971	>	simError();
972	>	}
973
974	<	// check for the temperature set flag
974	>	if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
975	>	sprintf(painCave.errMsg,
976	>	"Reset time is not divisible by dt.\n"
977	>	"\tThis will result in integrator resets that are not uniformly\n"
978	>	"\tdistributed in time.  If this is a problem, change\n"
979	>	"\tyour resetTime variable.\n");
980	>	painCave.isFatal = 0;
981	>	simError();
982	>	}
983
984	<	if( globals->haveTempSet() ) info->setTemp = globals->getTempSet();
984	>	// set the status, sample, and thermal kick times
985
986	<	// get some of the tricky things that may still be in the globals
986	>	for (i = 0; i < nInfo; i++){
987	>	if (globals->haveSampleTime()){
988	>	info[i].sampleTime = globals->getSampleTime();
989	>	info[i].statusTime = info[i].sampleTime;
990	>	}
991	>	else{
992	>	info[i].sampleTime = globals->getRunTime();
993	>	info[i].statusTime = info[i].sampleTime;
994	>	}
995
996	<	double boxVector[3];
997	<	if( globals->haveBox() ){
692	<	boxVector[0] = globals->getBox();
693	<	boxVector[1] = globals->getBox();
694	<	boxVector[2] = globals->getBox();
695	<
696	<	info->setBox( boxVector );
697	<	}
698	<	else if( globals->haveDensity() ){
699	<
700	<	double vol;
701	<	vol = (double)tot_nmol / globals->getDensity();
702	<	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
703	<	boxVector[1] = boxVector[0];
704	<	boxVector[2] = boxVector[0];
705	<
706	<	info->setBox( boxVector );
707	<	}
708	<	else{
709	<	if( !globals->haveBoxX() ){
710	<	sprintf( painCave.errMsg,
711	<	"SimSetup error, no periodic BoxX size given.\n" );
712	<	painCave.isFatal = 1;
713	<	simError();
996	>	if (globals->haveStatusTime()){
997	>	info[i].statusTime = globals->getStatusTime();
998		}
715	–	boxVector[0] = globals->getBoxX();
999
1000	<	if( !globals->haveBoxY() ){
1001	<	sprintf( painCave.errMsg,
1002	<	"SimSetup error, no periodic BoxY size given.\n" );
1003	<	painCave.isFatal = 1;
721	<	simError();
1000	>	if (globals->haveThermalTime()){
1001	>	info[i].thermalTime = globals->getThermalTime();
1002	>	} else {
1003	>	info[i].thermalTime = globals->getRunTime();
1004		}
723	–	boxVector[1] = globals->getBoxY();
1005
1006	<	if( !globals->haveBoxZ() ){
1007	<	sprintf( painCave.errMsg,
1008	<	"SimSetup error, no periodic BoxZ size given.\n" );
1009	<	painCave.isFatal = 1;
729	<	simError();
1006	>	info[i].resetIntegrator = 0;
1007	>	if( globals->haveResetTime() ){
1008	>	info[i].resetTime = globals->getResetTime();
1009	>	info[i].resetIntegrator = 1;
1010		}
731	–	boxVector[2] = globals->getBoxZ();
1011
1012	<	info->setBox( boxVector );
1012	>	// check for the temperature set flag
1013	>
1014	>	if (globals->haveTempSet())
1015	>	info[i].setTemp = globals->getTempSet();
1016	>
1017	>	// check for the extended State init
1018	>
1019	>	info[i].useInitXSstate = globals->getUseInitXSstate();
1020	>	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
1021	>
1022	>	// check for thermodynamic integration
1023	>	if (globals->getUseThermInt()) {
1024	>	if (globals->haveThermIntLambda() && globals->haveThermIntK()) {
1025	>	info[i].useThermInt = globals->getUseThermInt();
1026	>	info[i].thermIntLambda = globals->getThermIntLambda();
1027	>	info[i].thermIntK = globals->getThermIntK();
1028	>
1029	>	Restraints *myRestraint = new Restraints(tot_nmol, info[i].thermIntLambda, info[i].thermIntK);
1030	>	info[i].restraint = myRestraint;
1031	>	}
1032	>	else {
1033	>	sprintf(painCave.errMsg,
1034	>	"SimSetup Error:\n"
1035	>	"\tKeyword useThermInt was set to 'true' but\n"
1036	>	"\tthermodynamicIntegrationLambda (and/or\n"
1037	>	"\tthermodynamicIntegrationK) was not specified.\n"
1038	>	"\tPlease provide a lambda value and k value in your .bass file.\n");
1039	>	painCave.isFatal = 1;
1040	>	simError();
1041	>	}
1042	>	}
1043	>	else if(globals->haveThermIntLambda() || globals->haveThermIntK()){
1044	>	sprintf(painCave.errMsg,
1045	>	"SimSetup Warning: If you want to use Thermodynamic\n"
1046	>	"\tIntegration, set useThermInt to 'true' in your .bass file.\n"
1047	>	"\tThe useThermInt keyword is 'false' by default, so your\n"
1048	>	"\tlambda and/or k values are being ignored.\n");
1049	>	painCave.isFatal = 0;
1050	>	simError();
1051	>	}
1052		}
1053	+
1054	+	//setup seed for random number generator
1055	+	int seedValue;
1056
1057	+	if (globals->haveSeed()){
1058	+	seedValue = globals->getSeed();
1059
1060	+	if(seedValue / 1E9 == 0){
1061	+	sprintf(painCave.errMsg,
1062	+	"Seed for sprng library should contain at least 9 digits\n"
1063	+	"OOPSE will generate a seed for user\n");
1064	+	painCave.isFatal = 0;
1065	+	simError();
1066	+
1067	+	//using seed generated by system instead of invalid seed set by user
1068	+	#ifndef IS_MPI
1069	+	seedValue = make_sprng_seed();
1070	+	#else
1071	+	if (worldRank == 0){
1072	+	seedValue = make_sprng_seed();
1073	+	}
1074	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
1075	+	#endif
1076	+	}
1077	+	}//end of if branch of globals->haveSeed()
1078	+	else{
1079
1080	+	#ifndef IS_MPI
1081	+	seedValue = make_sprng_seed();
1082	+	#else
1083	+	if (worldRank == 0){
1084	+	seedValue = make_sprng_seed();
1085	+	}
1086	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
1087	+	#endif
1088	+	}//end of globals->haveSeed()
1089	+
1090	+	for (int i = 0; i < nInfo; i++){
1091	+	info[i].setSeed(seedValue);
1092	+	}
1093	+
1094		#ifdef IS_MPI
1095	<	strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" );
1095	>	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
1096		MPIcheckPoint();
1097		#endif // is_mpi
742	–
1098		}
1099
1100
1101	<	void SimSetup::finalInfoCheck( void ){
1101	>	void SimSetup::finalInfoCheck(void){
1102		int index;
1103		int usesDipoles;
1104	<
1104	>	int usesCharges;
1105	>	int i;
1106
1107	<	// check electrostatic parameters
1108	<
1109	<	index = 0;
1110	<	usesDipoles = 0;
1111	<	while( (index < info->n_atoms) && !usesDipoles ){
1112	<	usesDipoles = ((info->atoms)[index])->hasDipole();
1113	<	index++;
1114	<	}
1115	<
1107	>	for (i = 0; i < nInfo; i++){
1108	>	// check electrostatic parameters
1109	>
1110	>	index = 0;
1111	>	usesDipoles = 0;
1112	>	while ((index < info[i].n_atoms) && !usesDipoles){
1113	>	usesDipoles = (info[i].atoms[index])->hasDipole();
1114	>	index++;
1115	>	}
1116	>	index = 0;
1117	>	usesCharges = 0;
1118	>	while ((index < info[i].n_atoms) && !usesCharges){
1119	>	usesCharges= (info[i].atoms[index])->hasCharge();
1120	>	index++;
1121	>	}
1122		#ifdef IS_MPI
1123	<	int myUse = usesDipoles;
1124	<	MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD );
1123	>	int myUse = usesDipoles;
1124	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
1125		#endif //is_mpi
1126
1127	<	double theEcr, theEst;
1127	>	double theRcut, theRsw;
1128
1129	<	if (globals->getUseRF() ) {
1130	<	info->useReactionField = 1;
769	<
770	<	if( !globals->haveECR() ){
771	<	sprintf( painCave.errMsg,
772	<	"SimSetup Warning: using default value of 1/2 the smallest "
773	<	"box length for the electrostaticCutoffRadius.\n"
774	<	"I hope you have a very fast processor!\n");
775	<	painCave.isFatal = 0;
776	<	simError();
777	<	double smallest;
778	<	smallest = info->boxL[0];
779	<	if (info->boxL[1] <= smallest) smallest = info->boxL[1];
780	<	if (info->boxL[2] <= smallest) smallest = info->boxL[2];
781	<	theEcr = 0.5 * smallest;
782	<	} else {
783	<	theEcr = globals->getECR();
784	<	}
1129	>	if (globals->haveRcut()) {
1130	>	theRcut = globals->getRcut();
1131
1132	<	if( !globals->haveEST() ){
1133	<	sprintf( painCave.errMsg,
1134	<	"SimSetup Warning: using default value of 0.05 * the "
1135	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
1136	<	);
1137	<	painCave.isFatal = 0;
1138	<	simError();
793	<	theEst = 0.05 * theEcr;
1132	>	if (globals->haveRsw())
1133	>	theRsw = globals->getRsw();
1134	>	else
1135	>	theRsw = theRcut;
1136	>
1137	>	info[i].setDefaultRcut(theRcut, theRsw);
1138	>
1139		} else {
1140	<	theEst= globals->getEST();
1141	<	}
1140	>
1141	>	the_ff->calcRcut();
1142	>	theRcut = info[i].getRcut();
1143
1144	<	info->setEcr( theEcr, theEst );
1145	<
1146	<	if(!globals->haveDielectric() ){
1147	<	sprintf( painCave.errMsg,
1148	<	"SimSetup Error: You are trying to use Reaction Field without"
1149	<	"setting a dielectric constant!\n"
804	<	);
805	<	painCave.isFatal = 1;
806	<	simError();
1144	>	if (globals->haveRsw())
1145	>	theRsw = globals->getRsw();
1146	>	else
1147	>	theRsw = theRcut;
1148	>
1149	>	info[i].setDefaultRcut(theRcut, theRsw);
1150		}
1151	<	info->dielectric = globals->getDielectric();
1152	<	}
1153	<	else {
811	<	if (usesDipoles) {
1151	>
1152	>	if (globals->getUseRF()){
1153	>	info[i].useReactionField = 1;
1154
1155	<	if( !globals->haveECR() ){
1156	<	sprintf( painCave.errMsg,
1157	<	"SimSetup Warning: using default value of 1/2 the smallest "
1158	<	"box length for the electrostaticCutoffRadius.\n"
1159	<	"I hope you have a very fast processor!\n");
1160	<	painCave.isFatal = 0;
1161	<	simError();
1162	<	double smallest;
821	<	smallest = info->boxL[0];
822	<	if (info->boxL[1] <= smallest) smallest = info->boxL[1];
823	<	if (info->boxL[2] <= smallest) smallest = info->boxL[2];
824	<	theEcr = 0.5 * smallest;
825	<	} else {
826	<	theEcr = globals->getECR();
1155	>	if (!globals->haveRcut()){
1156	>	sprintf(painCave.errMsg,
1157	>	"SimSetup Warning: No value was set for the cutoffRadius.\n"
1158	>	"\tOOPSE will use a default value of 15.0 angstroms"
1159	>	"\tfor the cutoffRadius.\n");
1160	>	painCave.isFatal = 0;
1161	>	simError();
1162	>	theRcut = 15.0;
1163		}
1164	<
1165	<	if( !globals->haveEST() ){
830	<	sprintf( painCave.errMsg,
831	<	"SimSetup Warning: using default value of 0.05 * the "
832	<	"electrostaticCutoffRadius for the "
833	<	"electrostaticSkinThickness\n"
834	<	);
835	<	painCave.isFatal = 0;
836	<	simError();
837	<	theEst = 0.05 * theEcr;
838	<	} else {
839	<	theEst= globals->getEST();
1164	>	else{
1165	>	theRcut = globals->getRcut();
1166		}
1167
1168	<	info->setEcr( theEcr, theEst );
1168	>	if (!globals->haveRsw()){
1169	>	sprintf(painCave.errMsg,
1170	>	"SimSetup Warning: No value was set for switchingRadius.\n"
1171	>	"\tOOPSE will use a default value of\n"
1172	>	"\t0.95 * cutoffRadius for the switchingRadius\n");
1173	>	painCave.isFatal = 0;
1174	>	simError();
1175	>	theRsw = 0.95 * theRcut;
1176	>	}
1177	>	else{
1178	>	theRsw = globals->getRsw();
1179	>	}
1180	>
1181	>	info[i].setDefaultRcut(theRcut, theRsw);
1182	>
1183	>	if (!globals->haveDielectric()){
1184	>	sprintf(painCave.errMsg,
1185	>	"SimSetup Error: No Dielectric constant was set.\n"
1186	>	"\tYou are trying to use Reaction Field without"
1187	>	"\tsetting a dielectric constant!\n");
1188	>	painCave.isFatal = 1;
1189	>	simError();
1190	>	}
1191	>	info[i].dielectric = globals->getDielectric();
1192		}
1193	<	}
1193	>	else{
1194	>	if (usesDipoles || usesCharges){
1195
1196	+	if (!globals->haveRcut()){
1197	+	sprintf(painCave.errMsg,
1198	+	"SimSetup Warning: No value was set for the cutoffRadius.\n"
1199	+	"\tOOPSE will use a default value of 15.0 angstroms"
1200	+	"\tfor the cutoffRadius.\n");
1201	+	painCave.isFatal = 0;
1202	+	simError();
1203	+	theRcut = 15.0;
1204	+	}
1205	+	else{
1206	+	theRcut = globals->getRcut();
1207	+	}
1208	+
1209	+	if (!globals->haveRsw()){
1210	+	sprintf(painCave.errMsg,
1211	+	"SimSetup Warning: No value was set for switchingRadius.\n"
1212	+	"\tOOPSE will use a default value of\n"
1213	+	"\t0.95 * cutoffRadius for the switchingRadius\n");
1214	+	painCave.isFatal = 0;
1215	+	simError();
1216	+	theRsw = 0.95 * theRcut;
1217	+	}
1218	+	else{
1219	+	theRsw = globals->getRsw();
1220	+	}
1221	+
1222	+	info[i].setDefaultRcut(theRcut, theRsw);
1223	+
1224	+	}
1225	+	}
1226	+	}
1227		#ifdef IS_MPI
1228	<	strcpy( checkPointMsg, "post processing checks out" );
1228	>	strcpy(checkPointMsg, "post processing checks out");
1229		MPIcheckPoint();
1230		#endif // is_mpi
1231
1232	+	// clean up the forcefield
1233	+	the_ff->cleanMe();
1234		}
1235	+
1236	+	void SimSetup::initSystemCoords(void){
1237	+	int i;
1238
1239	<	void SimSetup::initSystemCoords( void ){
1239	>	char* inName;
1240
1241	<	if( globals->haveInitialConfig() ){
1242	<
1243	<	InitializeFromFile* fileInit;
1244	<	#ifdef IS_MPI // is_mpi
1245	<	if( worldRank == 0 ){
1241	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
1242	>
1243	>	for (i = 0; i < info[0].n_atoms; i++)
1244	>	info[0].atoms[i]->setCoords();
1245	>
1246	>	if (globals->haveInitialConfig()){
1247	>	InitializeFromFile* fileInit;
1248	>	#ifdef IS_MPI // is_mpi
1249	>	if (worldRank == 0){
1250		#endif //is_mpi
1251	<	fileInit = new InitializeFromFile( globals->getInitialConfig() );
1251	>	inName = globals->getInitialConfig();
1252	>	fileInit = new InitializeFromFile(inName);
1253		#ifdef IS_MPI
1254	<	}else fileInit = new InitializeFromFile( NULL );
1254	>	}
1255	>	else
1256	>	fileInit = new InitializeFromFile(NULL);
1257		#endif
1258	<	fileInit->readInit( info ); // default velocities on
1258	>	fileInit->readInit(info); // default velocities on
1259
1260	<	delete fileInit;
1261	<	}
1262	<	else{
1260	>	delete fileInit;
1261	>	}
1262	>	else{
1263	>
1264	>	// no init from bass
1265	>
1266	>	sprintf(painCave.errMsg,
1267	>	"Cannot intialize a simulation without an initial configuration file.\n");
1268	>	painCave.isFatal = 1;;
1269	>	simError();
1270	>
1271	>	}
1272
871	–	#ifdef IS_MPI
872	–
873	–	// no init from bass
874	–
875	–	sprintf( painCave.errMsg,
876	–	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
877	–	painCave.isFatal;
878	–	simError();
879	–
880	–	#else
881	–
882	–	initFromBass();
883	–
884	–
885	–	#endif
886	–	}
887	–
1273		#ifdef IS_MPI
1274	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
1274	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
1275		MPIcheckPoint();
1276		#endif // is_mpi
892	–
1277		}
1278
1279
1280	<	void SimSetup::makeOutNames( void ){
1280	>	void SimSetup::makeOutNames(void){
1281	>	int k;
1282
1283	+
1284	+	for (k = 0; k < nInfo; k++){
1285		#ifdef IS_MPI
1286	<	if( worldRank == 0 ){
1286	>	if (worldRank == 0){
1287		#endif // is_mpi
1288	<
1289	<	if( globals->haveFinalConfig() ){
1290	<	strcpy( info->finalName, globals->getFinalConfig() );
1291	<	}
1292	<	else{
1293	<	strcpy( info->finalName, inFileName );
1288	>
1289	>	if (globals->haveFinalConfig()){
1290	>	strcpy(info[k].finalName, globals->getFinalConfig());
1291	>	}
1292	>	else{
1293	>	strcpy(info[k].finalName, inFileName);
1294	>	char* endTest;
1295	>	int nameLength = strlen(info[k].finalName);
1296	>	endTest = &(info[k].finalName[nameLength - 5]);
1297	>	if (!strcmp(endTest, ".bass")){
1298	>	strcpy(endTest, ".eor");
1299	>	}
1300	>	else if (!strcmp(endTest, ".BASS")){
1301	>	strcpy(endTest, ".eor");
1302	>	}
1303	>	else{
1304	>	endTest = &(info[k].finalName[nameLength - 4]);
1305	>	if (!strcmp(endTest, ".bss")){
1306	>	strcpy(endTest, ".eor");
1307	>	}
1308	>	else if (!strcmp(endTest, ".mdl")){
1309	>	strcpy(endTest, ".eor");
1310	>	}
1311	>	else{
1312	>	strcat(info[k].finalName, ".eor");
1313	>	}
1314	>	}
1315	>	}
1316	>
1317	>	// make the sample and status out names
1318	>
1319	>	strcpy(info[k].sampleName, inFileName);
1320		char* endTest;
1321	<	int nameLength = strlen( info->finalName );
1322	<	endTest = &(info->finalName[nameLength - 5]);
1323	<	if( !strcmp( endTest, ".bass" ) ){
1324	<	strcpy( endTest, ".eor" );
1321	>	int nameLength = strlen(info[k].sampleName);
1322	>	endTest = &(info[k].sampleName[nameLength - 5]);
1323	>	if (!strcmp(endTest, ".bass")){
1324	>	strcpy(endTest, ".dump");
1325		}
1326	<	else if( !strcmp( endTest, ".BASS" ) ){
1327	<	strcpy( endTest, ".eor" );
1326	>	else if (!strcmp(endTest, ".BASS")){
1327	>	strcpy(endTest, ".dump");
1328		}
1329		else{
1330	<	endTest = &(info->finalName[nameLength - 4]);
1331	<	if( !strcmp( endTest, ".bss" ) ){
1332	<	strcpy( endTest, ".eor" );
1333	<	}
1334	<	else if( !strcmp( endTest, ".mdl" ) ){
1335	<	strcpy( endTest, ".eor" );
1336	<	}
1337	<	else{
1338	<	strcat( info->finalName, ".eor" );
1339	<	}
1330	>	endTest = &(info[k].sampleName[nameLength - 4]);
1331	>	if (!strcmp(endTest, ".bss")){
1332	>	strcpy(endTest, ".dump");
1333	>	}
1334	>	else if (!strcmp(endTest, ".mdl")){
1335	>	strcpy(endTest, ".dump");
1336	>	}
1337	>	else{
1338	>	strcat(info[k].sampleName, ".dump");
1339	>	}
1340		}
1341	<	}
1342	<
1343	<	// make the sample and status out names
1344	<
1345	<	strcpy( info->sampleName, inFileName );
1346	<	char* endTest;
934	<	int nameLength = strlen( info->sampleName );
935	<	endTest = &(info->sampleName[nameLength - 5]);
936	<	if( !strcmp( endTest, ".bass" ) ){
937	<	strcpy( endTest, ".dump" );
938	<	}
939	<	else if( !strcmp( endTest, ".BASS" ) ){
940	<	strcpy( endTest, ".dump" );
941	<	}
942	<	else{
943	<	endTest = &(info->sampleName[nameLength - 4]);
944	<	if( !strcmp( endTest, ".bss" ) ){
945	<	strcpy( endTest, ".dump" );
1341	>
1342	>	strcpy(info[k].statusName, inFileName);
1343	>	nameLength = strlen(info[k].statusName);
1344	>	endTest = &(info[k].statusName[nameLength - 5]);
1345	>	if (!strcmp(endTest, ".bass")){
1346	>	strcpy(endTest, ".stat");
1347		}
1348	<	else if( !strcmp( endTest, ".mdl" ) ){
1349	<	strcpy( endTest, ".dump" );
1348	>	else if (!strcmp(endTest, ".BASS")){
1349	>	strcpy(endTest, ".stat");
1350		}
1351		else{
1352	<	strcat( info->sampleName, ".dump" );
1352	>	endTest = &(info[k].statusName[nameLength - 4]);
1353	>	if (!strcmp(endTest, ".bss")){
1354	>	strcpy(endTest, ".stat");
1355	>	}
1356	>	else if (!strcmp(endTest, ".mdl")){
1357	>	strcpy(endTest, ".stat");
1358	>	}
1359	>	else{
1360	>	strcat(info[k].statusName, ".stat");
1361	>	}
1362		}
1363	<	}
1364	<
1365	<	strcpy( info->statusName, inFileName );
1366	<	nameLength = strlen( info->statusName );
1367	<	endTest = &(info->statusName[nameLength - 5]);
1368	<	if( !strcmp( endTest, ".bass" ) ){
959	<	strcpy( endTest, ".stat" );
960	<	}
961	<	else if( !strcmp( endTest, ".BASS" ) ){
962	<	strcpy( endTest, ".stat" );
963	<	}
964	<	else{
965	<	endTest = &(info->statusName[nameLength - 4]);
966	<	if( !strcmp( endTest, ".bss" ) ){
967	<	strcpy( endTest, ".stat" );
1363	>
1364	>	strcpy(info[k].rawPotName, inFileName);
1365	>	nameLength = strlen(info[k].rawPotName);
1366	>	endTest = &(info[k].rawPotName[nameLength - 5]);
1367	>	if (!strcmp(endTest, ".bass")){
1368	>	strcpy(endTest, ".raw");
1369		}
1370	<	else if( !strcmp( endTest, ".mdl" ) ){
1371	<	strcpy( endTest, ".stat" );
1370	>	else if (!strcmp(endTest, ".BASS")){
1371	>	strcpy(endTest, ".raw");
1372		}
1373		else{
1374	<	strcat( info->statusName, ".stat" );
1374	>	endTest = &(info[k].rawPotName[nameLength - 4]);
1375	>	if (!strcmp(endTest, ".bss")){
1376	>	strcpy(endTest, ".raw");
1377	>	}
1378	>	else if (!strcmp(endTest, ".mdl")){
1379	>	strcpy(endTest, ".raw");
1380	>	}
1381	>	else{
1382	>	strcat(info[k].rawPotName, ".raw");
1383	>	}
1384		}
1385	<	}
976	<
1385	>
1386		#ifdef IS_MPI
978	–	}
979	–	#endif // is_mpi
1387
1388	+	}
1389	+	#endif // is_mpi
1390	+	}
1391		}
1392
1393
1394	<	void SimSetup::sysObjectsCreation( void ){
1394	>	void SimSetup::sysObjectsCreation(void){
1395	>	int i, k;
1396
986	–	int i;
987	–
1397		// create the forceField
1398
1399		createFF();
#	Line 999 | Line 1408 | void SimSetup::sysObjectsCreation( void ){
1408
1409		#ifdef IS_MPI
1410		// divide the molecules among the processors
1411	<
1411	>
1412		mpiMolDivide();
1413		#endif //is_mpi
1414	<
1414	>
1415		// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1416	<
1416	>
1417		makeSysArrays();
1418
1419		// make and initialize the molecules (all but atomic coordinates)
1420	<
1420	>
1421		makeMolecules();
1013	–	info->identArray = new int[info->n_atoms];
1014	–	for(i=0; i<info->n_atoms; i++){
1015	–	info->identArray[i] = the_atoms[i]->getIdent();
1016	–	}
1017	–
1422
1423	<
1423	>	for (k = 0; k < nInfo; k++){
1424	>	info[k].identArray = new int[info[k].n_atoms];
1425	>	for (i = 0; i < info[k].n_atoms; i++){
1426	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1427	>	}
1428	>	}
1429		}
1430
1431
1432	<	void SimSetup::createFF( void ){
1432	>	void SimSetup::createFF(void){
1433	>	switch (ffCase){
1434	>	case FF_DUFF:
1435	>	the_ff = new DUFF();
1436	>	break;
1437
1438	<	switch( ffCase ){
1438	>	case FF_LJ:
1439	>	the_ff = new LJFF();
1440	>	break;
1441
1442	<	case FF_DUFF:
1443	<	the_ff = new DUFF();
1444	<	break;
1442	>	case FF_EAM:
1443	>	the_ff = new EAM_FF();
1444	>	break;
1445
1446	<	case FF_LJ:
1447	<	the_ff = new LJFF();
1448	<	break;
1446	>	case FF_H2O:
1447	>	the_ff = new WATER();
1448	>	break;
1449
1450	<	default:
1451	<	sprintf( painCave.errMsg,
1452	<	"SimSetup Error. Unrecognized force field in case statement.\n");
1453	<	painCave.isFatal = 1;
1454	<	simError();
1450	>	default:
1451	>	sprintf(painCave.errMsg,
1452	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1453	>	painCave.isFatal = 1;
1454	>	simError();
1455		}
1456
1457		#ifdef IS_MPI
1458	<	strcpy( checkPointMsg, "ForceField creation successful" );
1458	>	strcpy(checkPointMsg, "ForceField creation successful");
1459		MPIcheckPoint();
1460		#endif // is_mpi
1046	–
1461		}
1462
1463
1464	<	void SimSetup::compList( void ){
1051	<
1464	>	void SimSetup::compList(void){
1465		int i;
1466	+	char* id;
1467	+	LinkedMolStamp* headStamp = new LinkedMolStamp();
1468	+	LinkedMolStamp* currentStamp = NULL;
1469	+	comp_stamps = new MoleculeStamp * [n_components];
1470	+	bool haveCutoffGroups;
1471
1472	<	comp_stamps = new MoleculeStamp*[n_components];
1473	<
1472	>	haveCutoffGroups = false;
1473	>
1474		// make an array of molecule stamps that match the components used.
1475		// also extract the used stamps out into a separate linked list
1476
1477	<	info->nComponents = n_components;
1478	<	info->componentsNmol = components_nmol;
1479	<	info->compStamps = comp_stamps;
1480	<	info->headStamp = new LinkedMolStamp();
1481	<
1482	<	char* id;
1065	<	LinkedMolStamp* headStamp = info->headStamp;
1066	<	LinkedMolStamp* currentStamp = NULL;
1067	<	for( i=0; i<n_components; i++ ){
1477	>	for (i = 0; i < nInfo; i++){
1478	>	info[i].nComponents = n_components;
1479	>	info[i].componentsNmol = components_nmol;
1480	>	info[i].compStamps = comp_stamps;
1481	>	info[i].headStamp = headStamp;
1482	>	}
1483
1484	+
1485	+	for (i = 0; i < n_components; i++){
1486		id = the_components[i]->getType();
1487		comp_stamps[i] = NULL;
1488	<
1488	>
1489		// check to make sure the component isn't already in the list
1490
1491	<	comp_stamps[i] = headStamp->match( id );
1492	<	if( comp_stamps[i] == NULL ){
1076	<
1491	>	comp_stamps[i] = headStamp->match(id);
1492	>	if (comp_stamps[i] == NULL){
1493		// extract the component from the list;
1494	<
1495	<	currentStamp = stamps->extractMolStamp( id );
1496	<	if( currentStamp == NULL ){
1497	<	sprintf( painCave.errMsg,
1498	<	"SimSetup error: Component \"%s\" was not found in the "
1499	<	"list of declared molecules\n",
1500	<	id );
1501	<	painCave.isFatal = 1;
1502	<	simError();
1494	>
1495	>	currentStamp = stamps->extractMolStamp(id);
1496	>	if (currentStamp == NULL){
1497	>	sprintf(painCave.errMsg,
1498	>	"SimSetup error: Component \"%s\" was not found in the "
1499	>	"list of declared molecules\n",
1500	>	id);
1501	>	painCave.isFatal = 1;
1502	>	simError();
1503		}
1504	<
1505	<	headStamp->add( currentStamp );
1506	<	comp_stamps[i] = headStamp->match( id );
1504	>
1505	>	headStamp->add(currentStamp);
1506	>	comp_stamps[i] = headStamp->match(id);
1507		}
1508	+
1509	+	if(comp_stamps[i]->getNCutoffGroups() > 0)
1510	+	haveCutoffGroups = true;
1511		}
1512	+
1513	+	for (i = 0; i < nInfo; i++)
1514	+	info[i].haveCutoffGroups = haveCutoffGroups;
1515
1516		#ifdef IS_MPI
1517	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
1517	>	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1518		MPIcheckPoint();
1519		#endif // is_mpi
1098	–
1099	–
1520		}
1521
1522	<	void SimSetup::calcSysValues( void ){
1523	<	int i, j, k;
1522	>	void SimSetup::calcSysValues(void){
1523	>	int i, j;
1524	>	int ncutgroups, atomsingroups, ngroupsinstamp;
1525
1526	+	int* molMembershipArray;
1527	+	CutoffGroupStamp* cg;
1528
1529		tot_atoms = 0;
1530		tot_bonds = 0;
1531		tot_bends = 0;
1532		tot_torsions = 0;
1533	<	for( i=0; i<n_components; i++ ){
1534	<
1535	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
1536	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
1537	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
1533	>	tot_rigid = 0;
1534	>	tot_groups = 0;
1535	>	for (i = 0; i < n_components; i++){
1536	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1537	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1538	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1539		tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1540	<	}
1540	>	tot_rigid += components_nmol[i] * comp_stamps[i]->getNRigidBodies();
1541
1542	+	ncutgroups = comp_stamps[i]->getNCutoffGroups();
1543	+	atomsingroups = 0;
1544	+	for (j=0; j < ncutgroups; j++) {
1545	+	cg = comp_stamps[i]->getCutoffGroup(j);
1546	+	atomsingroups += cg->getNMembers();
1547	+	}
1548	+	ngroupsinstamp = comp_stamps[i]->getNAtoms() - atomsingroups + ncutgroups;
1549	+	tot_groups += components_nmol[i] * ngroupsinstamp;
1550	+	}
1551	+
1552		tot_SRI = tot_bonds + tot_bends + tot_torsions;
1553	+	molMembershipArray = new int[tot_atoms];
1554
1555	<	info->n_atoms = tot_atoms;
1556	<	info->n_bonds = tot_bonds;
1557	<	info->n_bends = tot_bends;
1558	<	info->n_torsions = tot_torsions;
1559	<	info->n_SRI = tot_SRI;
1560	<	info->n_mol = tot_nmol;
1561	<
1562	<	info->molMembershipArray = new int[tot_atoms];
1555	>	for (i = 0; i < nInfo; i++){
1556	>	info[i].n_atoms = tot_atoms;
1557	>	info[i].n_bonds = tot_bonds;
1558	>	info[i].n_bends = tot_bends;
1559	>	info[i].n_torsions = tot_torsions;
1560	>	info[i].n_SRI = tot_SRI;
1561	>	info[i].n_mol = tot_nmol;
1562	>	info[i].ngroup = tot_groups;
1563	>	info[i].molMembershipArray = molMembershipArray;
1564	>	}
1565		}
1566
1130	–
1567		#ifdef IS_MPI
1568
1569	<	void SimSetup::mpiMolDivide( void ){
1134	<
1569	>	void SimSetup::mpiMolDivide(void){
1570		int i, j, k;
1571		int localMol, allMol;
1572		int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1573	+	int local_rigid, local_groups;
1574	+	vector<int> globalMolIndex;
1575	+	int ncutgroups, atomsingroups, ngroupsinstamp;
1576	+	CutoffGroupStamp* cg;
1577
1578	<	mpiSim = new mpiSimulation( info );
1140	<
1141	<	globalIndex = mpiSim->divideLabor();
1578	>	mpiSim = new mpiSimulation(info);
1579
1580	+	mpiSim->divideLabor();
1581	+	globalAtomIndex = mpiSim->getGlobalAtomIndex();
1582	+	//globalMolIndex = mpiSim->getGlobalMolIndex();
1583	+
1584		// set up the local variables
1585	<
1585	>
1586		mol2proc = mpiSim->getMolToProcMap();
1587		molCompType = mpiSim->getMolComponentType();
1588	<
1588	>
1589		allMol = 0;
1590		localMol = 0;
1591		local_atoms = 0;
1592		local_bonds = 0;
1593		local_bends = 0;
1594		local_torsions = 0;
1595	<	globalAtomIndex = 0;
1595	>	local_rigid = 0;
1596	>	local_groups = 0;
1597	>	globalAtomCounter = 0;
1598
1599	+	for (i = 0; i < n_components; i++){
1600	+	for (j = 0; j < components_nmol[i]; j++){
1601	+	if (mol2proc[allMol] == worldRank){
1602	+	local_atoms += comp_stamps[i]->getNAtoms();
1603	+	local_bonds += comp_stamps[i]->getNBonds();
1604	+	local_bends += comp_stamps[i]->getNBends();
1605	+	local_torsions += comp_stamps[i]->getNTorsions();
1606	+	local_rigid += comp_stamps[i]->getNRigidBodies();
1607
1608	<	for( i=0; i<n_components; i++ ){
1608	>	ncutgroups = comp_stamps[i]->getNCutoffGroups();
1609	>	atomsingroups = 0;
1610	>	for (k=0; k < ncutgroups; k++) {
1611	>	cg = comp_stamps[i]->getCutoffGroup(k);
1612	>	atomsingroups += cg->getNMembers();
1613	>	}
1614	>	ngroupsinstamp = comp_stamps[i]->getNAtoms() - atomsingroups +
1615	>	ncutgroups;
1616	>	local_groups += ngroupsinstamp;
1617
1618	<	for( j=0; j<components_nmol[i]; j++ ){
1160	<
1161	<	if( mol2proc[allMol] == worldRank ){
1162	<
1163	<	local_atoms +=    comp_stamps[i]->getNAtoms();
1164	<	local_bonds +=    comp_stamps[i]->getNBonds();
1165	<	local_bends +=    comp_stamps[i]->getNBends();
1166	<	local_torsions += comp_stamps[i]->getNTorsions();
1167	<	localMol++;
1618	>	localMol++;
1619		}
1620	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1621	<	info->molMembershipArray[globalAtomIndex] = allMol;
1622	<	globalAtomIndex++;
1620	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1621	>	info[0].molMembershipArray[globalAtomCounter] = allMol;
1622	>	globalAtomCounter++;
1623		}
1624
1625	<	allMol++;
1625	>	allMol++;
1626		}
1627		}
1628		local_SRI = local_bonds + local_bends + local_torsions;
1629	+
1630	+	info[0].n_atoms = mpiSim->getNAtomsLocal();
1631
1632	<	info->n_atoms = mpiSim->getMyNlocal();
1633	<
1634	<	if( local_atoms != info->n_atoms ){
1635	<	sprintf( painCave.errMsg,
1636	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1184	<	" localAtom (%d) are not equal.\n",
1185	<	info->n_atoms,
1186	<	local_atoms );
1632	>	if (local_atoms != info[0].n_atoms){
1633	>	sprintf(painCave.errMsg,
1634	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1635	>	"\tlocalAtom (%d) are not equal.\n",
1636	>	info[0].n_atoms, local_atoms);
1637		painCave.isFatal = 1;
1638		simError();
1639		}
1640
1641	<	info->n_bonds = local_bonds;
1642	<	info->n_bends = local_bends;
1643	<	info->n_torsions = local_torsions;
1644	<	info->n_SRI = local_SRI;
1645	<	info->n_mol = localMol;
1641	>	info[0].ngroup = mpiSim->getNGroupsLocal();
1642	>	if (local_groups != info[0].ngroup){
1643	>	sprintf(painCave.errMsg,
1644	>	"SimSetup error: mpiSim's localGroups (%d) and SimSetup's\n"
1645	>	"\tlocalGroups (%d) are not equal.\n",
1646	>	info[0].ngroup, local_groups);
1647	>	painCave.isFatal = 1;
1648	>	simError();
1649	>	}
1650	>
1651	>	info[0].n_bonds = local_bonds;
1652	>	info[0].n_bends = local_bends;
1653	>	info[0].n_torsions = local_torsions;
1654	>	info[0].n_SRI = local_SRI;
1655	>	info[0].n_mol = localMol;
1656
1657	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
1657	>	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1658		MPIcheckPoint();
1659		}
1660	<
1660	>
1661		#endif // is_mpi
1662
1663
1664	<	void SimSetup::makeSysArrays( void ){
1665	<	int i, j, k;
1664	>	void SimSetup::makeSysArrays(void){
1665	>
1666	>	#ifndef IS_MPI
1667	>	int k, j;
1668	>	#endif // is_mpi
1669	>	int i, l;
1670
1671	+	Atom** the_atoms;
1672	+	Molecule* the_molecules;
1673
1674	<	// create the atom and short range interaction arrays
1674	>	for (l = 0; l < nInfo; l++){
1675	>	// create the atom and short range interaction arrays
1676
1677	<	Atom::createArrays(info->n_atoms);
1678	<	the_atoms = new Atom*[info->n_atoms];
1679	<	the_molecules = new Molecule[info->n_mol];
1213	<	int molIndex;
1677	>	the_atoms = new Atom * [info[l].n_atoms];
1678	>	the_molecules = new Molecule[info[l].n_mol];
1679	>	int molIndex;
1680
1681	<	// initialize the molecule's stampID's
1681	>	// initialize the molecule's stampID's
1682
1683		#ifdef IS_MPI
1218	–
1684
1685	<	molIndex = 0;
1686	<	for(i=0; i<mpiSim->getTotNmol(); i++){
1687	<
1688	<	if(mol2proc[i] == worldRank ){
1689	<	the_molecules[molIndex].setStampID( molCompType[i] );
1690	<	the_molecules[molIndex].setMyIndex( molIndex );
1691	<	the_molecules[molIndex].setGlobalIndex( i );
1692	<	molIndex++;
1685	>
1686	>	molIndex = 0;
1687	>	for (i = 0; i < mpiSim->getNMolGlobal(); i++){
1688	>	if (mol2proc[i] == worldRank){
1689	>	the_molecules[molIndex].setStampID(molCompType[i]);
1690	>	the_molecules[molIndex].setMyIndex(molIndex);
1691	>	the_molecules[molIndex].setGlobalIndex(i);
1692	>	molIndex++;
1693	>	}
1694		}
1229	–	}
1695
1696		#else // is_mpi
1697	<
1698	<	molIndex = 0;
1699	<	globalAtomIndex = 0;
1700	<	for(i=0; i<n_components; i++){
1701	<	for(j=0; j<components_nmol[i]; j++ ){
1702	<	the_molecules[molIndex].setStampID( i );
1703	<	the_molecules[molIndex].setMyIndex( molIndex );
1704	<	the_molecules[molIndex].setGlobalIndex( molIndex );
1705	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1706	<	info->molMembershipArray[globalAtomIndex] = molIndex;
1707	<	globalAtomIndex++;
1697	>
1698	>	molIndex = 0;
1699	>	globalAtomCounter = 0;
1700	>	for (i = 0; i < n_components; i++){
1701	>	for (j = 0; j < components_nmol[i]; j++){
1702	>	the_molecules[molIndex].setStampID(i);
1703	>	the_molecules[molIndex].setMyIndex(molIndex);
1704	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1705	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1706	>	info[l].molMembershipArray[globalAtomCounter] = molIndex;
1707	>	globalAtomCounter++;
1708	>	}
1709	>	molIndex++;
1710		}
1244	–	molIndex++;
1711		}
1246	–	}
1247	–
1712
1713	+
1714		#endif // is_mpi
1715
1716	+	info[l].globalExcludes = new int;
1717	+	info[l].globalExcludes[0] = 0;
1718	+
1719	+	// set the arrays into the SimInfo object
1720
1721	<	if( info->n_SRI ){
1721	>	info[l].atoms = the_atoms;
1722	>	info[l].molecules = the_molecules;
1723	>	info[l].nGlobalExcludes = 0;
1724
1725	<	Exclude::createArray(info->n_SRI);
1255	<	the_excludes = new Exclude*[info->n_SRI];
1256	<	for( int ex=0; ex<info->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
1257	<	info->globalExcludes = new int;
1258	<	info->n_exclude = info->n_SRI;
1725	>	the_ff->setSimInfo(info);
1726		}
1727	<	else{
1261	<
1262	<	Exclude::createArray( 1 );
1263	<	the_excludes = new Exclude*;
1264	<	the_excludes[0] = new Exclude(0);
1265	<	the_excludes[0]->setPair( 0,0 );
1266	<	info->globalExcludes = new int;
1267	<	info->globalExcludes[0] = 0;
1268	<	info->n_exclude = 0;
1269	<	}
1727	>	}
1728
1729	<	// set the arrays into the SimInfo object
1729	>	void SimSetup::makeIntegrator(void){
1730	>	int k;
1731
1732	<	info->atoms = the_atoms;
1733	<	info->molecules = the_molecules;
1734	<	info->nGlobalExcludes = 0;
1735	<	info->excludes = the_excludes;
1732	>	NVE<RealIntegrator>* myNVE = NULL;
1733	>	NVT<RealIntegrator>* myNVT = NULL;
1734	>	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1735	>	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1736	>	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1737	>
1738	>	for (k = 0; k < nInfo; k++){
1739	>	switch (ensembleCase){
1740	>	case NVE_ENS:
1741	>	if (globals->haveZconstraints()){
1742	>	setupZConstraint(info[k]);
1743	>	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1744	>	}
1745	>	else{
1746	>	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1747	>	}
1748	>
1749	>	info->the_integrator = myNVE;
1750	>	break;
1751
1752	<	the_ff->setSimInfo( info );
1752	>	case NVT_ENS:
1753	>	if (globals->haveZconstraints()){
1754	>	setupZConstraint(info[k]);
1755	>	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1756	>	}
1757	>	else
1758	>	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1759
1760	<	}
1760	>	myNVT->setTargetTemp(globals->getTargetTemp());
1761
1762	<	void SimSetup::makeIntegrator( void ){
1762	>	if (globals->haveTauThermostat())
1763	>	myNVT->setTauThermostat(globals->getTauThermostat());
1764	>	else{
1765	>	sprintf(painCave.errMsg,
1766	>	"SimSetup error: If you use the NVT\n"
1767	>	"\tensemble, you must set tauThermostat.\n");
1768	>	painCave.isFatal = 1;
1769	>	simError();
1770	>	}
1771
1772	<	NVT*  myNVT = NULL;
1773	<	NPTi* myNPTi = NULL;
1286	<	NPTf* myNPTf = NULL;
1287	<	NPTim* myNPTim = NULL;
1288	<	NPTfm* myNPTfm = NULL;
1772	>	info->the_integrator = myNVT;
1773	>	break;
1774
1775	<	switch( ensembleCase ){
1775	>	case NPTi_ENS:
1776	>	if (globals->haveZconstraints()){
1777	>	setupZConstraint(info[k]);
1778	>	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1779	>	}
1780	>	else
1781	>	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1782
1783	<	case NVE_ENS:
1293	<	new NVE( info, the_ff );
1294	<	break;
1783	>	myNPTi->setTargetTemp(globals->getTargetTemp());
1784
1785	<	case NVT_ENS:
1786	<	myNVT = new NVT( info, the_ff );
1787	<	myNVT->setTargetTemp(globals->getTargetTemp());
1785	>	if (globals->haveTargetPressure())
1786	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1787	>	else{
1788	>	sprintf(painCave.errMsg,
1789	>	"SimSetup error: If you use a constant pressure\n"
1790	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1791	>	painCave.isFatal = 1;
1792	>	simError();
1793	>	}
1794
1795	<	if (globals->haveTauThermostat())
1796	<	myNVT->setTauThermostat(globals->getTauThermostat());
1795	>	if (globals->haveTauThermostat())
1796	>	myNPTi->setTauThermostat(globals->getTauThermostat());
1797	>	else{
1798	>	sprintf(painCave.errMsg,
1799	>	"SimSetup error: If you use an NPT\n"
1800	>	"\tensemble, you must set tauThermostat.\n");
1801	>	painCave.isFatal = 1;
1802	>	simError();
1803	>	}
1804
1805	<	else {
1806	<	sprintf( painCave.errMsg,
1807	<	"SimSetup error: If you use the NVT\n"
1808	<	"    ensemble, you must set tauThermostat.\n");
1809	<	painCave.isFatal = 1;
1810	<	simError();
1811	<	}
1812	<	break;
1805	>	if (globals->haveTauBarostat())
1806	>	myNPTi->setTauBarostat(globals->getTauBarostat());
1807	>	else{
1808	>	sprintf(painCave.errMsg,
1809	>	"SimSetup error: If you use an NPT\n"
1810	>	"\tensemble, you must set tauBarostat.\n");
1811	>	painCave.isFatal = 1;
1812	>	simError();
1813	>	}
1814
1815	<	case NPTi_ENS:
1816	<	myNPTi = new NPTi( info, the_ff );
1314	<	myNPTi->setTargetTemp( globals->getTargetTemp() );
1815	>	info->the_integrator = myNPTi;
1816	>	break;
1817
1818	<	if (globals->haveTargetPressure())
1819	<	myNPTi->setTargetPressure(globals->getTargetPressure());
1820	<	else {
1821	<	sprintf( painCave.errMsg,
1822	<	"SimSetup error: If you use a constant pressure\n"
1823	<	"    ensemble, you must set targetPressure in the BASS file.\n");
1824	<	painCave.isFatal = 1;
1323	<	simError();
1324	<	}
1325	<
1326	<	if( globals->haveTauThermostat() )
1327	<	myNPTi->setTauThermostat( globals->getTauThermostat() );
1328	<	else{
1329	<	sprintf( painCave.errMsg,
1330	<	"SimSetup error: If you use an NPT\n"
1331	<	"    ensemble, you must set tauThermostat.\n");
1332	<	painCave.isFatal = 1;
1333	<	simError();
1334	<	}
1818	>	case NPTf_ENS:
1819	>	if (globals->haveZconstraints()){
1820	>	setupZConstraint(info[k]);
1821	>	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1822	>	}
1823	>	else
1824	>	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1825
1826	<	if( globals->haveTauBarostat() )
1337	<	myNPTi->setTauBarostat( globals->getTauBarostat() );
1338	<	else{
1339	<	sprintf( painCave.errMsg,
1340	<	"SimSetup error: If you use an NPT\n"
1341	<	"    ensemble, you must set tauBarostat.\n");
1342	<	painCave.isFatal = 1;
1343	<	simError();
1344	<	}
1345	<	break;
1826	>	myNPTf->setTargetTemp(globals->getTargetTemp());
1827
1828	<	case NPTf_ENS:
1829	<	myNPTf = new NPTf( info, the_ff );
1830	<	myNPTf->setTargetTemp( globals->getTargetTemp());
1828	>	if (globals->haveTargetPressure())
1829	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1830	>	else{
1831	>	sprintf(painCave.errMsg,
1832	>	"SimSetup error: If you use a constant pressure\n"
1833	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1834	>	painCave.isFatal = 1;
1835	>	simError();
1836	>	}
1837
1838	<	if (globals->haveTargetPressure())
1839	<	myNPTf->setTargetPressure(globals->getTargetPressure());
1353	<	else {
1354	<	sprintf( painCave.errMsg,
1355	<	"SimSetup error: If you use a constant pressure\n"
1356	<	"    ensemble, you must set targetPressure in the BASS file.\n");
1357	<	painCave.isFatal = 1;
1358	<	simError();
1359	<	}
1838	>	if (globals->haveTauThermostat())
1839	>	myNPTf->setTauThermostat(globals->getTauThermostat());
1840
1841	<	if( globals->haveTauThermostat() )
1842	<	myNPTf->setTauThermostat( globals->getTauThermostat() );
1843	<	else{
1844	<	sprintf( painCave.errMsg,
1845	<	"SimSetup error: If you use an NPT\n"
1846	<	"    ensemble, you must set tauThermostat.\n");
1847	<	painCave.isFatal = 1;
1368	<	simError();
1369	<	}
1841	>	else{
1842	>	sprintf(painCave.errMsg,
1843	>	"SimSetup error: If you use an NPT\n"
1844	>	"\tensemble, you must set tauThermostat.\n");
1845	>	painCave.isFatal = 1;
1846	>	simError();
1847	>	}
1848
1849	<	if( globals->haveTauBarostat() )
1850	<	myNPTf->setTauBarostat( globals->getTauBarostat() );
1373	<	else{
1374	<	sprintf( painCave.errMsg,
1375	<	"SimSetup error: If you use an NPT\n"
1376	<	"    ensemble, you must set tauBarostat.\n");
1377	<	painCave.isFatal = 1;
1378	<	simError();
1379	<	}
1380	<	break;
1381	<
1382	<	case NPTim_ENS:
1383	<	myNPTim = new NPTim( info, the_ff );
1384	<	myNPTim->setTargetTemp( globals->getTargetTemp());
1849	>	if (globals->haveTauBarostat())
1850	>	myNPTf->setTauBarostat(globals->getTauBarostat());
1851
1852	<	if (globals->haveTargetPressure())
1853	<	myNPTim->setTargetPressure(globals->getTargetPressure());
1854	<	else {
1855	<	sprintf( painCave.errMsg,
1856	<	"SimSetup error: If you use a constant pressure\n"
1857	<	"    ensemble, you must set targetPressure in the BASS file.\n");
1858	<	painCave.isFatal = 1;
1393	<	simError();
1394	<	}
1395	<
1396	<	if( globals->haveTauThermostat() )
1397	<	myNPTim->setTauThermostat( globals->getTauThermostat() );
1398	<	else{
1399	<	sprintf( painCave.errMsg,
1400	<	"SimSetup error: If you use an NPT\n"
1401	<	"    ensemble, you must set tauThermostat.\n");
1402	<	painCave.isFatal = 1;
1403	<	simError();
1404	<	}
1852	>	else{
1853	>	sprintf(painCave.errMsg,
1854	>	"SimSetup error: If you use an NPT\n"
1855	>	"\tensemble, you must set tauBarostat.\n");
1856	>	painCave.isFatal = 1;
1857	>	simError();
1858	>	}
1859
1860	<	if( globals->haveTauBarostat() )
1861	<	myNPTim->setTauBarostat( globals->getTauBarostat() );
1408	<	else{
1409	<	sprintf( painCave.errMsg,
1410	<	"SimSetup error: If you use an NPT\n"
1411	<	"    ensemble, you must set tauBarostat.\n");
1412	<	painCave.isFatal = 1;
1413	<	simError();
1414	<	}
1415	<	break;
1860	>	info->the_integrator = myNPTf;
1861	>	break;
1862
1863	<	case NPTfm_ENS:
1864	<	myNPTfm = new NPTfm( info, the_ff );
1865	<	myNPTfm->setTargetTemp( globals->getTargetTemp());
1863	>	case NPTxyz_ENS:
1864	>	if (globals->haveZconstraints()){
1865	>	setupZConstraint(info[k]);
1866	>	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1867	>	}
1868	>	else
1869	>	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1870
1871	<	if (globals->haveTargetPressure())
1422	<	myNPTfm->setTargetPressure(globals->getTargetPressure());
1423	<	else {
1424	<	sprintf( painCave.errMsg,
1425	<	"SimSetup error: If you use a constant pressure\n"
1426	<	"    ensemble, you must set targetPressure in the BASS file.\n");
1427	<	painCave.isFatal = 1;
1428	<	simError();
1429	<	}
1430	<
1431	<	if( globals->haveTauThermostat() )
1432	<	myNPTfm->setTauThermostat( globals->getTauThermostat() );
1433	<	else{
1434	<	sprintf( painCave.errMsg,
1435	<	"SimSetup error: If you use an NPT\n"
1436	<	"    ensemble, you must set tauThermostat.\n");
1437	<	painCave.isFatal = 1;
1438	<	simError();
1439	<	}
1871	>	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1872
1873	<	if( globals->haveTauBarostat() )
1874	<	myNPTfm->setTauBarostat( globals->getTauBarostat() );
1875	<	else{
1876	<	sprintf( painCave.errMsg,
1877	<	"SimSetup error: If you use an NPT\n"
1878	<	"    ensemble, you must set tauBarostat.\n");
1879	<	painCave.isFatal = 1;
1880	<	simError();
1881	<	}
1450	<	break;
1873	>	if (globals->haveTargetPressure())
1874	>	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1875	>	else{
1876	>	sprintf(painCave.errMsg,
1877	>	"SimSetup error: If you use a constant pressure\n"
1878	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1879	>	painCave.isFatal = 1;
1880	>	simError();
1881	>	}
1882
1883	<	default:
1884	<	sprintf( painCave.errMsg,
1885	<	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1886	<	painCave.isFatal = 1;
1887	<	simError();
1888	<	}
1883	>	if (globals->haveTauThermostat())
1884	>	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1885	>	else{
1886	>	sprintf(painCave.errMsg,
1887	>	"SimSetup error: If you use an NPT\n"
1888	>	"\tensemble, you must set tauThermostat.\n");
1889	>	painCave.isFatal = 1;
1890	>	simError();
1891	>	}
1892
1893	+	if (globals->haveTauBarostat())
1894	+	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1895	+	else{
1896	+	sprintf(painCave.errMsg,
1897	+	"SimSetup error: If you use an NPT\n"
1898	+	"\tensemble, you must set tauBarostat.\n");
1899	+	painCave.isFatal = 1;
1900	+	simError();
1901	+	}
1902	+
1903	+	info->the_integrator = myNPTxyz;
1904	+	break;
1905	+
1906	+	default:
1907	+	sprintf(painCave.errMsg,
1908	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1909	+	painCave.isFatal = 1;
1910	+	simError();
1911	+	}
1912	+	}
1913		}
1914
1915	<	void SimSetup::initFortran( void ){
1915	>	void SimSetup::initFortran(void){
1916	>	info[0].refreshSim();
1917
1918	<	info->refreshSim();
1919	<
1465	<	if( !strcmp( info->mixingRule, "standard") ){
1466	<	the_ff->initForceField( LB_MIXING_RULE );
1918	>	if (!strcmp(info[0].mixingRule, "standard")){
1919	>	the_ff->initForceField(LB_MIXING_RULE);
1920		}
1921	<	else if( !strcmp( info->mixingRule, "explicit") ){
1922	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
1921	>	else if (!strcmp(info[0].mixingRule, "explicit")){
1922	>	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1923		}
1924		else{
1925	<	sprintf( painCave.errMsg,
1926	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
1474	<	info->mixingRule );
1925	>	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1926	>	info[0].mixingRule);
1927		painCave.isFatal = 1;
1928		simError();
1929		}
1930
1931
1932		#ifdef IS_MPI
1933	<	strcpy( checkPointMsg,
1482	<	"Successfully intialized the mixingRule for Fortran." );
1933	>	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1934		MPIcheckPoint();
1935		#endif // is_mpi
1936	+	}
1937
1938	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1939	+	int nZConstraints;
1940	+	ZconStamp** zconStamp;
1941	+
1942	+	if (globals->haveZconstraintTime()){
1943	+	//add sample time of z-constraint  into SimInfo's property list
1944	+	DoubleData* zconsTimeProp = new DoubleData();
1945	+	zconsTimeProp->setID(ZCONSTIME_ID);
1946	+	zconsTimeProp->setData(globals->getZconsTime());
1947	+	theInfo.addProperty(zconsTimeProp);
1948	+	}
1949	+	else{
1950	+	sprintf(painCave.errMsg,
1951	+	"ZConstraint error: If you use a ZConstraint,\n"
1952	+	"\tyou must set zconsTime.\n");
1953	+	painCave.isFatal = 1;
1954	+	simError();
1955	+	}
1956	+
1957	+	//push zconsTol into siminfo, if user does not specify
1958	+	//value for zconsTol, a default value will be used
1959	+	DoubleData* zconsTol = new DoubleData();
1960	+	zconsTol->setID(ZCONSTOL_ID);
1961	+	if (globals->haveZconsTol()){
1962	+	zconsTol->setData(globals->getZconsTol());
1963	+	}
1964	+	else{
1965	+	double defaultZConsTol = 0.01;
1966	+	sprintf(painCave.errMsg,
1967	+	"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1968	+	"\tOOPSE will use a default value of %f.\n"
1969	+	"\tTo set the tolerance, use the zconsTol variable.\n",
1970	+	defaultZConsTol);
1971	+	painCave.isFatal = 0;
1972	+	simError();
1973	+
1974	+	zconsTol->setData(defaultZConsTol);
1975	+	}
1976	+	theInfo.addProperty(zconsTol);
1977	+
1978	+	//set Force Subtraction Policy
1979	+	StringData* zconsForcePolicy = new StringData();
1980	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1981	+
1982	+	if (globals->haveZconsForcePolicy()){
1983	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1984	+	}
1985	+	else{
1986	+	sprintf(painCave.errMsg,
1987	+	"ZConstraint Warning: No force subtraction policy was set.\n"
1988	+	"\tOOPSE will use PolicyByMass.\n"
1989	+	"\tTo set the policy, use the zconsForcePolicy variable.\n");
1990	+	painCave.isFatal = 0;
1991	+	simError();
1992	+	zconsForcePolicy->setData("BYMASS");
1993	+	}
1994	+
1995	+	theInfo.addProperty(zconsForcePolicy);
1996	+
1997	+	//set zcons gap
1998	+	DoubleData* zconsGap = new DoubleData();
1999	+	zconsGap->setID(ZCONSGAP_ID);
2000	+
2001	+	if (globals->haveZConsGap()){
2002	+	zconsGap->setData(globals->getZconsGap());
2003	+	theInfo.addProperty(zconsGap);
2004	+	}
2005	+
2006	+	//set zcons fixtime
2007	+	DoubleData* zconsFixtime = new DoubleData();
2008	+	zconsFixtime->setID(ZCONSFIXTIME_ID);
2009	+
2010	+	if (globals->haveZConsFixTime()){
2011	+	zconsFixtime->setData(globals->getZconsFixtime());
2012	+	theInfo.addProperty(zconsFixtime);
2013	+	}
2014	+
2015	+	//set zconsUsingSMD
2016	+	IntData* zconsUsingSMD = new IntData();
2017	+	zconsUsingSMD->setID(ZCONSUSINGSMD_ID);
2018	+
2019	+	if (globals->haveZConsUsingSMD()){
2020	+	zconsUsingSMD->setData(globals->getZconsUsingSMD());
2021	+	theInfo.addProperty(zconsUsingSMD);
2022	+	}
2023	+
2024	+	//Determine the name of ouput file and add it into SimInfo's property list
2025	+	//Be careful, do not use inFileName, since it is a pointer which
2026	+	//point to a string at master node, and slave nodes do not contain that string
2027	+
2028	+	string zconsOutput(theInfo.finalName);
2029	+
2030	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
2031	+
2032	+	StringData* zconsFilename = new StringData();
2033	+	zconsFilename->setID(ZCONSFILENAME_ID);
2034	+	zconsFilename->setData(zconsOutput);
2035	+
2036	+	theInfo.addProperty(zconsFilename);
2037	+
2038	+	//setup index, pos and other parameters of z-constraint molecules
2039	+	nZConstraints = globals->getNzConstraints();
2040	+	theInfo.nZconstraints = nZConstraints;
2041	+
2042	+	zconStamp = globals->getZconStamp();
2043	+	ZConsParaItem tempParaItem;
2044	+
2045	+	ZConsParaData* zconsParaData = new ZConsParaData();
2046	+	zconsParaData->setID(ZCONSPARADATA_ID);
2047	+
2048	+	for (int i = 0; i < nZConstraints; i++){
2049	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
2050	+	tempParaItem.zPos = zconStamp[i]->getZpos();
2051	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
2052	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
2053	+	tempParaItem.havingCantVel = zconStamp[i]->haveCantVel();
2054	+	tempParaItem.cantVel = zconStamp[i]->getCantVel();
2055	+	zconsParaData->addItem(tempParaItem);
2056	+	}
2057	+
2058	+	//check the uniqueness of index
2059	+	if(!zconsParaData->isIndexUnique()){
2060	+	sprintf(painCave.errMsg,
2061	+	"ZConstraint Error: molIndex is not unique!\n");
2062	+	painCave.isFatal = 1;
2063	+	simError();
2064	+	}
2065	+
2066	+	//sort the parameters by index of molecules
2067	+	zconsParaData->sortByIndex();
2068	+
2069	+	//push data into siminfo, therefore, we can retrieve later
2070	+	theInfo.addProperty(zconsParaData);
2071		}
2072	+
2073	+	void SimSetup::makeMinimizer(){
2074	+
2075	+	OOPSEMinimizer* myOOPSEMinimizer;
2076	+	MinimizerParameterSet* param;
2077	+	char minimizerName[100];
2078	+
2079	+	for (int i = 0; i < nInfo; i++){
2080	+
2081	+	//prepare parameter set for minimizer
2082	+	param = new MinimizerParameterSet();
2083	+	param->setDefaultParameter();
2084	+
2085	+	if (globals->haveMinimizer()){
2086	+	param->setFTol(globals->getMinFTol());
2087	+	}
2088	+
2089	+	if (globals->haveMinGTol()){
2090	+	param->setGTol(globals->getMinGTol());
2091	+	}
2092	+
2093	+	if (globals->haveMinMaxIter()){
2094	+	param->setMaxIteration(globals->getMinMaxIter());
2095	+	}
2096	+
2097	+	if (globals->haveMinWriteFrq()){
2098	+	param->setMaxIteration(globals->getMinMaxIter());
2099	+	}
2100	+
2101	+	if (globals->haveMinWriteFrq()){
2102	+	param->setWriteFrq(globals->getMinWriteFrq());
2103	+	}
2104	+
2105	+	if (globals->haveMinStepSize()){
2106	+	param->setStepSize(globals->getMinStepSize());
2107	+	}
2108	+
2109	+	if (globals->haveMinLSMaxIter()){
2110	+	param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
2111	+	}
2112	+
2113	+	if (globals->haveMinLSTol()){
2114	+	param->setLineSearchTol(globals->getMinLSTol());
2115	+	}
2116	+
2117	+	strcpy(minimizerName, globals->getMinimizer());
2118	+
2119	+	if (!strcasecmp(minimizerName, "CG")){
2120	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
2121	+	}
2122	+	else if (!strcasecmp(minimizerName, "SD")){
2123	+	//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param);
2124	+	myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param);
2125	+	}
2126	+	else{
2127	+	sprintf(painCave.errMsg,
2128	+	"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n");
2129	+	painCave.isFatal = 0;
2130	+	simError();
2131	+
2132	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
2133	+	}
2134	+	info[i].the_integrator = myOOPSEMinimizer;
2135	+
2136	+	//store the minimizer into simInfo
2137	+	info[i].the_minimizer = myOOPSEMinimizer;
2138	+	info[i].has_minimizer = true;
2139	+	}
2140	+
2141	+	}

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