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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 614 by mmeineke, Tue Jul 15 17:57:04 2003 UTC vs.
Revision 814 by mmeineke, Thu Oct 23 19:57:25 2003 UTC

#	Line 1 | Line 1
1	+	#include <algorithm>
2		#include <cstdlib>
3		#include <iostream>
4		#include <cmath>
5	<
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"
#	Line 14 | Line 17
17
18		// some defines for ensemble and Forcefield  cases
19
20	<	#define NVE_ENS   0
21	<	#define NVT_ENS   1
22	<	#define NPTi_ENS  2
23	<	#define NPTf_ENS  3
24	<	#define NPTim_ENS 4
22	<	#define NPTfm_ENS 5
20	>	#define NVE_ENS        0
21	>	#define NVT_ENS        1
22	>	#define NPTi_ENS       2
23	>	#define NPTf_ENS       3
24	>	#define NPTxyz_ENS     4
25
26
27		#define FF_DUFF 0
28		#define FF_LJ   1
29	+	#define FF_EAM  2
30
31	+	using namespace std;
32
33		SimSetup::SimSetup(){
34	+	isInfoArray = 0;
35	+	nInfo = 1;
36	+
37		stamps = new MakeStamps();
38		globals = new Globals();
39	<
39	>
40	>
41		#ifdef IS_MPI
42	<	strcpy( checkPointMsg, "SimSetup creation successful" );
42	>	strcpy(checkPointMsg, "SimSetup creation successful");
43		MPIcheckPoint();
44		#endif // IS_MPI
45		}
#	Line 41 | Line 49 | void SimSetup::parseFile( char* fileName ){
49		delete globals;
50		}
51
52	<	void SimSetup::parseFile( char* fileName ){
52	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
53	>	info = the_info;
54	>	nInfo = theNinfo;
55	>	isInfoArray = 1;
56	>	}
57
58	+
59	+	void SimSetup::parseFile(char* fileName){
60		#ifdef IS_MPI
61	<	if( worldRank == 0 ){
61	>	if (worldRank == 0){
62		#endif // is_mpi
63	<
63	>
64		inFileName = fileName;
65	<	set_interface_stamps( stamps, globals );
66	<
65	>	set_interface_stamps(stamps, globals);
66	>
67		#ifdef IS_MPI
68		mpiEventInit();
69		#endif
70
71	<	yacc_BASS( fileName );
71	>	yacc_BASS(fileName);
72
73		#ifdef IS_MPI
74		throwMPIEvent(NULL);
75		}
76	<	else receiveParse();
76	>	else{
77	>	receiveParse();
78	>	}
79		#endif
80
81		}
82
83		#ifdef IS_MPI
84		void SimSetup::receiveParse(void){
85	<
86	<	set_interface_stamps( stamps, globals );
87	<	mpiEventInit();
88	<	MPIcheckPoint();
73	<	mpiEventLoop();
74	<
85	>	set_interface_stamps(stamps, globals);
86	>	mpiEventInit();
87	>	MPIcheckPoint();
88	>	mpiEventLoop();
89		}
90
91		#endif // is_mpi
92
93	<	void SimSetup::createSim( void ){
93	>	void SimSetup::createSim(void){
94
81	–	MakeStamps *the_stamps;
82	–	Globals* the_globals;
83	–	int i, j, k, globalAtomIndex;
84	–
95		// gather all of the information from the Bass file
96	<
96	>
97		gatherInfo();
98
99		// creation of complex system objects
100
101		sysObjectsCreation();
102
93	–
94	–
95	–	// initialize the arrays
96	–
97	–
98	–
99	–	makeMolecules();
100	–	info->identArray = new int[info->n_atoms];
101	–	for(i=0; i<info->n_atoms; i++){
102	–	info->identArray[i] = the_atoms[i]->getIdent();
103	–	}
104	–
105	–
103		// check on the post processing info
104	<
104	>
105		finalInfoCheck();
106
110	–
111	–
112	–
107		// initialize the system coordinates
108
109	<	initSystemCoords();
110	<
109	>	if (!isInfoArray){
110	>	initSystemCoords();
111
112	+	if( !(globals->getUseInitTime()) )
113	+	info[0].currentTime = 0.0;
114	+	}
115	+
116		// make the output filenames
117
118		makeOutNames();
121	–
122	–
123	–
119
125	–
126	–
127	–
128	–
129	–
120		// make the integrator
131	–
132	–
133	–	NVT*  myNVT = NULL;
134	–	NPTi* myNPTi = NULL;
135	–	NPTf* myNPTf = NULL;
136	–	NPTim* myNPTim = NULL;
137	–	NPTfm* myNPTfm = NULL;
121
122	<	switch( ensembleCase ){
122	>	makeIntegrator();
123
141	–	case NVE_ENS:
142	–	new NVE( info, the_ff );
143	–	break;
144	–
145	–	case NVT_ENS:
146	–	myNVT = new NVT( info, the_ff );
147	–	myNVT->setTargetTemp(the_globals->getTargetTemp());
148	–
149	–	if (the_globals->haveTauThermostat())
150	–	myNVT->setTauThermostat(the_globals->getTauThermostat());
151	–
152	–	else {
153	–	sprintf( painCave.errMsg,
154	–	"SimSetup error: If you use the NVT\n"
155	–	"    ensemble, you must set tauThermostat.\n");
156	–	painCave.isFatal = 1;
157	–	simError();
158	–	}
159	–	break;
160	–
161	–	case NPTi_ENS:
162	–	myNPTi = new NPTi( info, the_ff );
163	–	myNPTi->setTargetTemp( the_globals->getTargetTemp() );
164	–
165	–	if (the_globals->haveTargetPressure())
166	–	myNPTi->setTargetPressure(the_globals->getTargetPressure());
167	–	else {
168	–	sprintf( painCave.errMsg,
169	–	"SimSetup error: If you use a constant pressure\n"
170	–	"    ensemble, you must set targetPressure in the BASS file.\n");
171	–	painCave.isFatal = 1;
172	–	simError();
173	–	}
174	–
175	–	if( the_globals->haveTauThermostat() )
176	–	myNPTi->setTauThermostat( the_globals->getTauThermostat() );
177	–	else{
178	–	sprintf( painCave.errMsg,
179	–	"SimSetup error: If you use an NPT\n"
180	–	"    ensemble, you must set tauThermostat.\n");
181	–	painCave.isFatal = 1;
182	–	simError();
183	–	}
184	–
185	–	if( the_globals->haveTauBarostat() )
186	–	myNPTi->setTauBarostat( the_globals->getTauBarostat() );
187	–	else{
188	–	sprintf( painCave.errMsg,
189	–	"SimSetup error: If you use an NPT\n"
190	–	"    ensemble, you must set tauBarostat.\n");
191	–	painCave.isFatal = 1;
192	–	simError();
193	–	}
194	–	break;
195	–
196	–	case NPTf_ENS:
197	–	myNPTf = new NPTf( info, the_ff );
198	–	myNPTf->setTargetTemp( the_globals->getTargetTemp());
199	–
200	–	if (the_globals->haveTargetPressure())
201	–	myNPTf->setTargetPressure(the_globals->getTargetPressure());
202	–	else {
203	–	sprintf( painCave.errMsg,
204	–	"SimSetup error: If you use a constant pressure\n"
205	–	"    ensemble, you must set targetPressure in the BASS file.\n");
206	–	painCave.isFatal = 1;
207	–	simError();
208	–	}
209	–
210	–	if( the_globals->haveTauThermostat() )
211	–	myNPTf->setTauThermostat( the_globals->getTauThermostat() );
212	–	else{
213	–	sprintf( painCave.errMsg,
214	–	"SimSetup error: If you use an NPT\n"
215	–	"    ensemble, you must set tauThermostat.\n");
216	–	painCave.isFatal = 1;
217	–	simError();
218	–	}
219	–
220	–	if( the_globals->haveTauBarostat() )
221	–	myNPTf->setTauBarostat( the_globals->getTauBarostat() );
222	–	else{
223	–	sprintf( painCave.errMsg,
224	–	"SimSetup error: If you use an NPT\n"
225	–	"    ensemble, you must set tauBarostat.\n");
226	–	painCave.isFatal = 1;
227	–	simError();
228	–	}
229	–	break;
230	–
231	–	case NPTim_ENS:
232	–	myNPTim = new NPTim( info, the_ff );
233	–	myNPTim->setTargetTemp( the_globals->getTargetTemp());
234	–
235	–	if (the_globals->haveTargetPressure())
236	–	myNPTim->setTargetPressure(the_globals->getTargetPressure());
237	–	else {
238	–	sprintf( painCave.errMsg,
239	–	"SimSetup error: If you use a constant pressure\n"
240	–	"    ensemble, you must set targetPressure in the BASS file.\n");
241	–	painCave.isFatal = 1;
242	–	simError();
243	–	}
244	–
245	–	if( the_globals->haveTauThermostat() )
246	–	myNPTim->setTauThermostat( the_globals->getTauThermostat() );
247	–	else{
248	–	sprintf( painCave.errMsg,
249	–	"SimSetup error: If you use an NPT\n"
250	–	"    ensemble, you must set tauThermostat.\n");
251	–	painCave.isFatal = 1;
252	–	simError();
253	–	}
254	–
255	–	if( the_globals->haveTauBarostat() )
256	–	myNPTim->setTauBarostat( the_globals->getTauBarostat() );
257	–	else{
258	–	sprintf( painCave.errMsg,
259	–	"SimSetup error: If you use an NPT\n"
260	–	"    ensemble, you must set tauBarostat.\n");
261	–	painCave.isFatal = 1;
262	–	simError();
263	–	}
264	–	break;
265	–
266	–	case NPTfm_ENS:
267	–	myNPTfm = new NPTfm( info, the_ff );
268	–	myNPTfm->setTargetTemp( the_globals->getTargetTemp());
269	–
270	–	if (the_globals->haveTargetPressure())
271	–	myNPTfm->setTargetPressure(the_globals->getTargetPressure());
272	–	else {
273	–	sprintf( painCave.errMsg,
274	–	"SimSetup error: If you use a constant pressure\n"
275	–	"    ensemble, you must set targetPressure in the BASS file.\n");
276	–	painCave.isFatal = 1;
277	–	simError();
278	–	}
279	–
280	–	if( the_globals->haveTauThermostat() )
281	–	myNPTfm->setTauThermostat( the_globals->getTauThermostat() );
282	–	else{
283	–	sprintf( painCave.errMsg,
284	–	"SimSetup error: If you use an NPT\n"
285	–	"    ensemble, you must set tauThermostat.\n");
286	–	painCave.isFatal = 1;
287	–	simError();
288	–	}
289	–
290	–	if( the_globals->haveTauBarostat() )
291	–	myNPTfm->setTauBarostat( the_globals->getTauBarostat() );
292	–	else{
293	–	sprintf( painCave.errMsg,
294	–	"SimSetup error: If you use an NPT\n"
295	–	"    ensemble, you must set tauBarostat.\n");
296	–	painCave.isFatal = 1;
297	–	simError();
298	–	}
299	–	break;
300	–
301	–	default:
302	–	sprintf( painCave.errMsg,
303	–	"SimSetup Error. Unrecognized ensemble in case statement.\n");
304	–	painCave.isFatal = 1;
305	–	simError();
306	–	}
307	–
308	–
124		#ifdef IS_MPI
125		mpiSim->mpiRefresh();
126		#endif
127
128		// initialize the Fortran
129
130	<
316	<	info->refreshSim();
317	<
318	<	if( !strcmp( info->mixingRule, "standard") ){
319	<	the_ff->initForceField( LB_MIXING_RULE );
320	<	}
321	<	else if( !strcmp( info->mixingRule, "explicit") ){
322	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
323	<	}
324	<	else{
325	<	sprintf( painCave.errMsg,
326	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
327	<	info->mixingRule );
328	<	painCave.isFatal = 1;
329	<	simError();
330	<	}
331	<
332	<
333	<	#ifdef IS_MPI
334	<	strcpy( checkPointMsg,
335	<	"Successfully intialized the mixingRule for Fortran." );
336	<	MPIcheckPoint();
337	<	#endif // is_mpi
130	>	initFortran();
131		}
132
133
134	<	void SimSetup::makeMolecules( void ){
135	<
134	>	void SimSetup::makeMolecules(void){
135	>	int k;
136		int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
137	<	molInit info;
137	>	molInit molInfo;
138		DirectionalAtom* dAtom;
139		LinkedAssign* extras;
140		LinkedAssign* current_extra;
#	Line 354 | Line 147 | void SimSetup::makeMolecules( void ){
147		bend_set* theBends;
148		torsion_set* theTorsions;
149
150	<
150	>
151		//init the forceField paramters
152
153		the_ff->readParams();
154
155	<
155	>
156		// init the atoms
157
158		double ux, uy, uz, u, uSqr;
366	–
367	–	atomOffset = 0;
368	–	excludeOffset = 0;
369	–	for(i=0; i<info->n_mol; i++){
370	–
371	–	stampID = the_molecules[i].getStampID();
159
160	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
161	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
375	<	info.nBends    = comp_stamps[stampID]->getNBends();
376	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
377	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
160	>	for (k = 0; k < nInfo; k++){
161	>	the_ff->setSimInfo(&(info[k]));
162
163	<	info.myAtoms = &the_atoms[atomOffset];
164	<	info.myExcludes = &the_excludes[excludeOffset];
165	<	info.myBonds = new Bond*[info.nBonds];
166	<	info.myBends = new Bend*[info.nBends];
383	<	info.myTorsions = new Torsion*[info.nTorsions];
163	>	atomOffset = 0;
164	>	excludeOffset = 0;
165	>	for (i = 0; i < info[k].n_mol; i++){
166	>	stampID = info[k].molecules[i].getStampID();
167
168	<	theBonds = new bond_pair[info.nBonds];
169	<	theBends = new bend_set[info.nBends];
170	<	theTorsions = new torsion_set[info.nTorsions];
171	<
172	<	// make the Atoms
173	<
174	<	for(j=0; j<info.nAtoms; j++){
175	<
176	<	currentAtom = comp_stamps[stampID]->getAtom( j );
177	<	if( currentAtom->haveOrientation() ){
178	<
179	<	dAtom = new DirectionalAtom(j + atomOffset);
180	<	info->n_oriented++;
181	<	info.myAtoms[j] = dAtom;
182	<
183	<	ux = currentAtom->getOrntX();
184	<	uy = currentAtom->getOrntY();
185	<	uz = currentAtom->getOrntZ();
186	<
187	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
188	<
189	<	u = sqrt( uSqr );
190	<	ux = ux / u;
191	<	uy = uy / u;
192	<	uz = uz / u;
193	<
194	<	dAtom->setSUx( ux );
195	<	dAtom->setSUy( uy );
196	<	dAtom->setSUz( uz );
197	<	}
198	<	else{
199	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
200	<	}
201	<	info.myAtoms[j]->setType( currentAtom->getType() );
202	<
168	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
169	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
170	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
171	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
172	>	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
173	>
174	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
175	>	molInfo.myExcludes = &(info[k].excludes[excludeOffset]);
176	>	molInfo.myBonds = new Bond * [molInfo.nBonds];
177	>	molInfo.myBends = new Bend * [molInfo.nBends];
178	>	molInfo.myTorsions = new Torsion * [molInfo.nTorsions];
179	>
180	>	theBonds = new bond_pair[molInfo.nBonds];
181	>	theBends = new bend_set[molInfo.nBends];
182	>	theTorsions = new torsion_set[molInfo.nTorsions];
183	>
184	>	// make the Atoms
185	>
186	>	for (j = 0; j < molInfo.nAtoms; j++){
187	>	currentAtom = comp_stamps[stampID]->getAtom(j);
188	>	if (currentAtom->haveOrientation()){
189	>	dAtom = new DirectionalAtom((j + atomOffset),
190	>	info[k].getConfiguration());
191	>	info[k].n_oriented++;
192	>	molInfo.myAtoms[j] = dAtom;
193	>
194	>	ux = currentAtom->getOrntX();
195	>	uy = currentAtom->getOrntY();
196	>	uz = currentAtom->getOrntZ();
197	>
198	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
199	>
200	>	u = sqrt(uSqr);
201	>	ux = ux / u;
202	>	uy = uy / u;
203	>	uz = uz / u;
204	>
205	>	dAtom->setSUx(ux);
206	>	dAtom->setSUy(uy);
207	>	dAtom->setSUz(uz);
208	>	}
209	>	else{
210	>	molInfo.myAtoms[j] = new GeneralAtom((j + atomOffset),
211	>	info[k].getConfiguration());
212	>	}
213	>	molInfo.myAtoms[j]->setType(currentAtom->getType());
214	>
215		#ifdef IS_MPI
216	<
217	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
218	<
216	>
217	>	molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
218	>
219		#endif // is_mpi
220	<	}
426	<
427	<	// make the bonds
428	<	for(j=0; j<info.nBonds; j++){
429	<
430	<	currentBond = comp_stamps[stampID]->getBond( j );
431	<	theBonds[j].a = currentBond->getA() + atomOffset;
432	<	theBonds[j].b = currentBond->getB() + atomOffset;
220	>	}
221
222	<	exI = theBonds[j].a;
223	<	exJ = theBonds[j].b;
222	>	// make the bonds
223	>	for (j = 0; j < molInfo.nBonds; j++){
224	>	currentBond = comp_stamps[stampID]->getBond(j);
225	>	theBonds[j].a = currentBond->getA() + atomOffset;
226	>	theBonds[j].b = currentBond->getB() + atomOffset;
227
228	<	// exclude_I must always be the smaller of the pair
229	<	if( exI > exJ ){
230	<	tempEx = exI;
231	<	exI = exJ;
232	<	exJ = tempEx;
228	>	exI = theBonds[j].a;
229	>	exJ = theBonds[j].b;
230	>
231	>	// exclude_I must always be the smaller of the pair
232	>	if (exI > exJ){
233	>	tempEx = exI;
234	>	exI = exJ;
235	>	exJ = tempEx;
236	>	}
237	>	#ifdef IS_MPI
238	>	tempEx = exI;
239	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
240	>	tempEx = exJ;
241	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
242	>
243	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
244	>	#else  // isn't MPI
245	>
246	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
247	>	#endif  //is_mpi
248		}
249	+	excludeOffset += molInfo.nBonds;
250	+
251	+	//make the bends
252	+	for (j = 0; j < molInfo.nBends; j++){
253	+	currentBend = comp_stamps[stampID]->getBend(j);
254	+	theBends[j].a = currentBend->getA() + atomOffset;
255	+	theBends[j].b = currentBend->getB() + atomOffset;
256	+	theBends[j].c = currentBend->getC() + atomOffset;
257	+
258	+	if (currentBend->haveExtras()){
259	+	extras = currentBend->getExtras();
260	+	current_extra = extras;
261	+
262	+	while (current_extra != NULL){
263	+	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
264	+	switch (current_extra->getType()){
265	+	case 0:
266	+	theBends[j].ghost = current_extra->getInt() + atomOffset;
267	+	theBends[j].isGhost = 1;
268	+	break;
269	+
270	+	case 1:
271	+	theBends[j].ghost = (int) current_extra->getDouble() +
272	+	atomOffset;
273	+	theBends[j].isGhost = 1;
274	+	break;
275	+
276	+	default:
277	+	sprintf(painCave.errMsg,
278	+	"SimSetup Error: ghostVectorSource was neither a "
279	+	"double nor an int.\n"
280	+	"-->Bend[%d] in %s\n",
281	+	j, comp_stamps[stampID]->getID());
282	+	painCave.isFatal = 1;
283	+	simError();
284	+	}
285	+	}
286	+	else{
287	+	sprintf(painCave.errMsg,
288	+	"SimSetup Error: unhandled bend assignment:\n"
289	+	"    -->%s in Bend[%d] in %s\n",
290	+	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
291	+	painCave.isFatal = 1;
292	+	simError();
293	+	}
294	+
295	+	current_extra = current_extra->getNext();
296	+	}
297	+	}
298	+
299	+	if (!theBends[j].isGhost){
300	+	exI = theBends[j].a;
301	+	exJ = theBends[j].c;
302	+	}
303	+	else{
304	+	exI = theBends[j].a;
305	+	exJ = theBends[j].b;
306	+	}
307	+
308	+	// exclude_I must always be the smaller of the pair
309	+	if (exI > exJ){
310	+	tempEx = exI;
311	+	exI = exJ;
312	+	exJ = tempEx;
313	+	}
314	+	#ifdef IS_MPI
315	+	tempEx = exI;
316	+	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
317	+	tempEx = exJ;
318	+	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
319	+
320	+	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
321	+	#else  // isn't MPI
322	+	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
323	+	#endif  //is_mpi
324	+	}
325	+	excludeOffset += molInfo.nBends;
326	+
327	+	for (j = 0; j < molInfo.nTorsions; j++){
328	+	currentTorsion = comp_stamps[stampID]->getTorsion(j);
329	+	theTorsions[j].a = currentTorsion->getA() + atomOffset;
330	+	theTorsions[j].b = currentTorsion->getB() + atomOffset;
331	+	theTorsions[j].c = currentTorsion->getC() + atomOffset;
332	+	theTorsions[j].d = currentTorsion->getD() + atomOffset;
333	+
334	+	exI = theTorsions[j].a;
335	+	exJ = theTorsions[j].d;
336	+
337	+	// exclude_I must always be the smaller of the pair
338	+	if (exI > exJ){
339	+	tempEx = exI;
340	+	exI = exJ;
341	+	exJ = tempEx;
342	+	}
343		#ifdef IS_MPI
344	<	tempEx = exI;
345	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
346	<	tempEx = exJ;
347	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
448	<
449	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
450	<	#else  // isn't MPI
344	>	tempEx = exI;
345	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
346	>	tempEx = exJ;
347	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
348
349	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
453	<	#endif  //is_mpi
454	<	}
455	<	excludeOffset += info.nBonds;
456	<
457	<	//make the bends
458	<	for(j=0; j<info.nBends; j++){
459	<
460	<	currentBend = comp_stamps[stampID]->getBend( j );
461	<	theBends[j].a = currentBend->getA() + atomOffset;
462	<	theBends[j].b = currentBend->getB() + atomOffset;
463	<	theBends[j].c = currentBend->getC() + atomOffset;
464	<
465	<	if( currentBend->haveExtras() ){
466	<
467	<	extras = currentBend->getExtras();
468	<	current_extra = extras;
469	<
470	<	while( current_extra != NULL ){
471	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
472	<
473	<	switch( current_extra->getType() ){
474	<
475	<	case 0:
476	<	theBends[j].ghost =
477	<	current_extra->getInt() + atomOffset;
478	<	theBends[j].isGhost = 1;
479	<	break;
480	<
481	<	case 1:
482	<	theBends[j].ghost =
483	<	(int)current_extra->getDouble() + atomOffset;
484	<	theBends[j].isGhost = 1;
485	<	break;
486	<
487	<	default:
488	<	sprintf( painCave.errMsg,
489	<	"SimSetup Error: ghostVectorSource was neither a "
490	<	"double nor an int.\n"
491	<	"-->Bend[%d] in %s\n",
492	<	j, comp_stamps[stampID]->getID() );
493	<	painCave.isFatal = 1;
494	<	simError();
495	<	}
496	<	}
497	<
498	<	else{
499	<
500	<	sprintf( painCave.errMsg,
501	<	"SimSetup Error: unhandled bend assignment:\n"
502	<	"    -->%s in Bend[%d] in %s\n",
503	<	current_extra->getlhs(),
504	<	j, comp_stamps[stampID]->getID() );
505	<	painCave.isFatal = 1;
506	<	simError();
507	<	}
508	<
509	<	current_extra = current_extra->getNext();
510	<	}
511	<	}
512	<
513	<	if( !theBends[j].isGhost ){
514	<
515	<	exI = theBends[j].a;
516	<	exJ = theBends[j].c;
517	<	}
518	<	else{
519	<
520	<	exI = theBends[j].a;
521	<	exJ = theBends[j].b;
522	<	}
523	<
524	<	// exclude_I must always be the smaller of the pair
525	<	if( exI > exJ ){
526	<	tempEx = exI;
527	<	exI = exJ;
528	<	exJ = tempEx;
529	<	}
530	<	#ifdef IS_MPI
531	<	tempEx = exI;
532	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
533	<	tempEx = exJ;
534	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
535	<
536	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
349	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
350		#else  // isn't MPI
351	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
351	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
352		#endif  //is_mpi
540	–	}
541	–	excludeOffset += info.nBends;
542	–
543	–	for(j=0; j<info.nTorsions; j++){
544	–
545	–	currentTorsion = comp_stamps[stampID]->getTorsion( j );
546	–	theTorsions[j].a = currentTorsion->getA() + atomOffset;
547	–	theTorsions[j].b = currentTorsion->getB() + atomOffset;
548	–	theTorsions[j].c = currentTorsion->getC() + atomOffset;
549	–	theTorsions[j].d = currentTorsion->getD() + atomOffset;
550	–
551	–	exI = theTorsions[j].a;
552	–	exJ = theTorsions[j].d;
553	–
554	–	// exclude_I must always be the smaller of the pair
555	–	if( exI > exJ ){
556	–	tempEx = exI;
557	–	exI = exJ;
558	–	exJ = tempEx;
353		}
354	<	#ifdef IS_MPI
561	<	tempEx = exI;
562	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
563	<	tempEx = exJ;
564	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
565	<
566	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
567	<	#else  // isn't MPI
568	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
569	<	#endif  //is_mpi
570	<	}
571	<	excludeOffset += info.nTorsions;
354	>	excludeOffset += molInfo.nTorsions;
355
573	–
574	–	// send the arrays off to the forceField for init.
356
357	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
577	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
578	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
579	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
357	>	// send the arrays off to the forceField for init.
358
359	+	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
360	+	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
361	+	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
362	+	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
363	+	theTorsions);
364
582	–	the_molecules[i].initialize( info );
365
366	+	info[k].molecules[i].initialize(molInfo);
367
368	<	atomOffset += info.nAtoms;
369	<	delete[] theBonds;
370	<	delete[] theBends;
371	<	delete[] theTorsions;
368	>
369	>	atomOffset += molInfo.nAtoms;
370	>	delete[] theBonds;
371	>	delete[] theBends;
372	>	delete[] theTorsions;
373	>	}
374		}
375
376		#ifdef IS_MPI
377	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
377	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
378		MPIcheckPoint();
379		#endif // is_mpi
380
381		// clean up the forcefield
382	+
383		the_ff->calcRcut();
384		the_ff->cleanMe();
599	–
385		}
386
387	<	void SimSetup::initFromBass( void ){
603	<
387	>	void SimSetup::initFromBass(void){
388		int i, j, k;
389		int n_cells;
390		double cellx, celly, cellz;
#	Line 609 | Line 393 | void SimSetup::initFromBass( void ){
393		int n_extra;
394		int have_extra, done;
395
396	<	temp1 = (double)tot_nmol / 4.0;
397	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
398	<	temp3 = ceil( temp2 );
396	>	double vel[3];
397	>	vel[0] = 0.0;
398	>	vel[1] = 0.0;
399	>	vel[2] = 0.0;
400
401	<	have_extra =0;
402	<	if( temp2 < temp3 ){ // we have a non-complete lattice
403	<	have_extra =1;
401	>	temp1 = (double) tot_nmol / 4.0;
402	>	temp2 = pow(temp1, (1.0 / 3.0));
403	>	temp3 = ceil(temp2);
404
405	<	n_cells = (int)temp3 - 1;
406	<	cellx = info->boxLx / temp3;
407	<	celly = info->boxLy / temp3;
408	<	cellz = info->boxLz / temp3;
624	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
625	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
626	<	n_per_extra = (int)ceil( temp1 );
405	>	have_extra = 0;
406	>	if (temp2 < temp3){
407	>	// we have a non-complete lattice
408	>	have_extra = 1;
409
410	<	if( n_per_extra > 4){
411	<	sprintf( painCave.errMsg,
412	<	"SimSetup error. There has been an error in constructing"
413	<	" the non-complete lattice.\n" );
410	>	n_cells = (int) temp3 - 1;
411	>	cellx = info[0].boxL[0] / temp3;
412	>	celly = info[0].boxL[1] / temp3;
413	>	cellz = info[0].boxL[2] / temp3;
414	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
415	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
416	>	n_per_extra = (int) ceil(temp1);
417	>
418	>	if (n_per_extra > 4){
419	>	sprintf(painCave.errMsg,
420	>	"SimSetup error. There has been an error in constructing"
421	>	" the non-complete lattice.\n");
422		painCave.isFatal = 1;
423		simError();
424		}
425		}
426		else{
427	<	n_cells = (int)temp3;
428	<	cellx = info->boxLx / temp3;
429	<	celly = info->boxLy / temp3;
430	<	cellz = info->boxLz / temp3;
427	>	n_cells = (int) temp3;
428	>	cellx = info[0].boxL[0] / temp3;
429	>	celly = info[0].boxL[1] / temp3;
430	>	cellz = info[0].boxL[2] / temp3;
431		}
432
433		current_mol = 0;
#	Line 645 | Line 435 | void SimSetup::initFromBass( void ){
435		current_comp = 0;
436		current_atom_ndx = 0;
437
438	<	for( i=0; i < n_cells ; i++ ){
439	<	for( j=0; j < n_cells; j++ ){
440	<	for( k=0; k < n_cells; k++ ){
438	>	for (i = 0; i < n_cells ; i++){
439	>	for (j = 0; j < n_cells; j++){
440	>	for (k = 0; k < n_cells; k++){
441	>	makeElement(i * cellx, j * celly, k * cellz);
442
443	<	makeElement( i * cellx,
653	<	j * celly,
654	<	k * cellz );
443	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
444
445	<	makeElement( i * cellx + 0.5 * cellx,
657	<	j * celly + 0.5 * celly,
658	<	k * cellz );
445	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
446
447	<	makeElement( i * cellx,
661	<	j * celly + 0.5 * celly,
662	<	k * cellz + 0.5 * cellz );
663	<
664	<	makeElement( i * cellx + 0.5 * cellx,
665	<	j * celly,
666	<	k * cellz + 0.5 * cellz );
447	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
448		}
449		}
450		}
451
452	<	if( have_extra ){
452	>	if (have_extra){
453		done = 0;
454
455		int start_ndx;
456	<	for( i=0; i < (n_cells+1) && !done; i++ ){
457	<	for( j=0; j < (n_cells+1) && !done; j++ ){
456	>	for (i = 0; i < (n_cells + 1) && !done; i++){
457	>	for (j = 0; j < (n_cells + 1) && !done; j++){
458	>	if (i < n_cells){
459	>	if (j < n_cells){
460	>	start_ndx = n_cells;
461	>	}
462	>	else
463	>	start_ndx = 0;
464	>	}
465	>	else
466	>	start_ndx = 0;
467
468	<	if( i < n_cells ){
469	<
470	<	if( j < n_cells ){
681	<	start_ndx = n_cells;
682	<	}
683	<	else start_ndx = 0;
684	<	}
685	<	else start_ndx = 0;
468	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
469	>	makeElement(i * cellx, j * celly, k * cellz);
470	>	done = (current_mol >= tot_nmol);
471
472	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
472	>	if (!done && n_per_extra > 1){
473	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
474	>	k * cellz);
475	>	done = (current_mol >= tot_nmol);
476	>	}
477
478	<	makeElement( i * cellx,
479	<	j * celly,
480	<	k * cellz );
481	<	done = ( current_mol >= tot_nmol );
478	>	if (!done && n_per_extra > 2){
479	>	makeElement(i * cellx, j * celly + 0.5 * celly,
480	>	k * cellz + 0.5 * cellz);
481	>	done = (current_mol >= tot_nmol);
482	>	}
483
484	<	if( !done && n_per_extra > 1 ){
485	<	makeElement( i * cellx + 0.5 * cellx,
486	<	j * celly + 0.5 * celly,
487	<	k * cellz );
488	<	done = ( current_mol >= tot_nmol );
489	<	}
700	<
701	<	if( !done && n_per_extra > 2){
702	<	makeElement( i * cellx,
703	<	j * celly + 0.5 * celly,
704	<	k * cellz + 0.5 * cellz );
705	<	done = ( current_mol >= tot_nmol );
706	<	}
707	<
708	<	if( !done && n_per_extra > 3){
709	<	makeElement( i * cellx + 0.5 * cellx,
710	<	j * celly,
711	<	k * cellz + 0.5 * cellz );
712	<	done = ( current_mol >= tot_nmol );
713	<	}
714	<	}
484	>	if (!done && n_per_extra > 3){
485	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
486	>	k * cellz + 0.5 * cellz);
487	>	done = (current_mol >= tot_nmol);
488	>	}
489	>	}
490		}
491		}
492		}
493
494	<
495	<	for( i=0; i<info->n_atoms; i++ ){
721	<	info->atoms[i]->set_vx( 0.0 );
722	<	info->atoms[i]->set_vy( 0.0 );
723	<	info->atoms[i]->set_vz( 0.0 );
494	>	for (i = 0; i < info[0].n_atoms; i++){
495	>	info[0].atoms[i]->setVel(vel);
496		}
497		}
498
499	<	void SimSetup::makeElement( double x, double y, double z ){
728	<
499	>	void SimSetup::makeElement(double x, double y, double z){
500		int k;
501		AtomStamp* current_atom;
502		DirectionalAtom* dAtom;
503		double rotMat[3][3];
504	+	double pos[3];
505
506	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
507	<
508	<	current_atom = comp_stamps[current_comp]->getAtom( k );
509	<	if( !current_atom->havePosition() ){
510	<	sprintf( painCave.errMsg,
511	<	"SimSetup:initFromBass error.\n"
512	<	"\tComponent %s, atom %s does not have a position specified.\n"
513	<	"\tThe initialization routine is unable to give a start"
514	<	" position.\n",
743	<	comp_stamps[current_comp]->getID(),
744	<	current_atom->getType() );
506	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
507	>	current_atom = comp_stamps[current_comp]->getAtom(k);
508	>	if (!current_atom->havePosition()){
509	>	sprintf(painCave.errMsg,
510	>	"SimSetup:initFromBass error.\n"
511	>	"\tComponent %s, atom %s does not have a position specified.\n"
512	>	"\tThe initialization routine is unable to give a start"
513	>	" position.\n",
514	>	comp_stamps[current_comp]->getID(), current_atom->getType());
515		painCave.isFatal = 1;
516		simError();
517		}
518
519	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
520	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
521	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
519	>	pos[0] = x + current_atom->getPosX();
520	>	pos[1] = y + current_atom->getPosY();
521	>	pos[2] = z + current_atom->getPosZ();
522
523	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
523	>	info[0].atoms[current_atom_ndx]->setPos(pos);
524
525	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
525	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
526	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
527
528		rotMat[0][0] = 1.0;
529		rotMat[0][1] = 0.0;
#	Line 766 | Line 537 | void SimSetup::makeElement( double x, double y, double
537		rotMat[2][1] = 0.0;
538		rotMat[2][2] = 1.0;
539
540	<	dAtom->setA( rotMat );
540	>	dAtom->setA(rotMat);
541		}
542
543		current_atom_ndx++;
#	Line 775 | Line 546 | void SimSetup::makeElement( double x, double y, double
546		current_mol++;
547		current_comp_mol++;
548
549	<	if( current_comp_mol >= components_nmol[current_comp] ){
779	<
549	>	if (current_comp_mol >= components_nmol[current_comp]){
550		current_comp_mol = 0;
551		current_comp++;
552		}
553		}
554
555
556	<	void SimSetup::gatherInfo( void ){
556	>	void SimSetup::gatherInfo(void){
557	>	int i;
558
559		ensembleCase = -1;
560		ffCase = -1;
561
791	–	// get the stamps and globals;
792	–	the_stamps = stamps;
793	–	the_globals = globals;
794	–
562		// set the easy ones first
796	–	info->target_temp = the_globals->getTargetTemp();
797	–	info->dt = the_globals->getDt();
798	–	info->run_time = the_globals->getRunTime();
799	–	n_components = the_globals->getNComponents();
563
564	+	for (i = 0; i < nInfo; i++){
565	+	info[i].target_temp = globals->getTargetTemp();
566	+	info[i].dt = globals->getDt();
567	+	info[i].run_time = globals->getRunTime();
568	+	}
569	+	n_components = globals->getNComponents();
570
571	+
572		// get the forceField
573
574	<	strcpy( force_field, the_globals->getForceField() );
574	>	strcpy(force_field, globals->getForceField());
575
576	<	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
577	<	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
576	>	if (!strcasecmp(force_field, "DUFF")){
577	>	ffCase = FF_DUFF;
578	>	}
579	>	else if (!strcasecmp(force_field, "LJ")){
580	>	ffCase = FF_LJ;
581	>	}
582	>	else if (!strcasecmp(force_field, "EAM")){
583	>	ffCase = FF_EAM;
584	>	}
585		else{
586	<	sprintf( painCave.errMsg,
587	<	"SimSetup Error. Unrecognized force field -> %s\n",
588	<	force_field );
589	<	painCave.isFatal = 1;
813	<	simError();
586	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
587	>	force_field);
588	>	painCave.isFatal = 1;
589	>	simError();
590		}
591
592	<	// get the ensemble
592	>	// get the ensemble
593
594	<	strcpy( ensemble, the_globals->getEnsemble() );
594	>	strcpy(ensemble, globals->getEnsemble());
595
596	<	if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
597	<	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
598	<	else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
596	>	if (!strcasecmp(ensemble, "NVE")){
597	>	ensembleCase = NVE_ENS;
598	>	}
599	>	else if (!strcasecmp(ensemble, "NVT")){
600	>	ensembleCase = NVT_ENS;
601	>	}
602	>	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
603		ensembleCase = NPTi_ENS;
604	<	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
605	<	else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
606	<	else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
604	>	}
605	>	else if (!strcasecmp(ensemble, "NPTf")){
606	>	ensembleCase = NPTf_ENS;
607	>	}
608	>	else if (!strcasecmp(ensemble, "NPTxyz")){
609	>	ensembleCase = NPTxyz_ENS;
610	>	}
611		else{
612	<	sprintf( painCave.errMsg,
613	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
614	<	"reverting to NVE for this simulation.\n",
615	<	ensemble );
616	<	painCave.isFatal = 0;
617	<	simError();
618	<	strcpy( ensemble, "NVE" );
619	<	ensembleCase = NVE_ENS;
612	>	sprintf(painCave.errMsg,
613	>	"SimSetup Warning. Unrecognized Ensemble -> %s, "
614	>	"reverting to NVE for this simulation.\n",
615	>	ensemble);
616	>	painCave.isFatal = 0;
617	>	simError();
618	>	strcpy(ensemble, "NVE");
619	>	ensembleCase = NVE_ENS;
620		}
837	–	strcpy( info->ensemble, ensemble );
621
622	<	// get the mixing rule
622	>	for (i = 0; i < nInfo; i++){
623	>	strcpy(info[i].ensemble, ensemble);
624
625	<	strcpy( info->mixingRule, the_globals->getMixingRule() );
626	<	info->usePBC = the_globals->getPBC();
627	<
628	<
625	>	// get the mixing rule
626	>
627	>	strcpy(info[i].mixingRule, globals->getMixingRule());
628	>	info[i].usePBC = globals->getPBC();
629	>	}
630	>
631		// get the components and calculate the tot_nMol and indvidual n_mol
632	<
633	<	the_components = the_globals->getComponents();
632	>
633	>	the_components = globals->getComponents();
634		components_nmol = new int[n_components];
635
636
637	<	if( !the_globals->haveNMol() ){
637	>	if (!globals->haveNMol()){
638		// we don't have the total number of molecules, so we assume it is
639		// given in each component
640
641		tot_nmol = 0;
642	<	for( i=0; i<n_components; i++ ){
643	<
644	<	if( !the_components[i]->haveNMol() ){
645	<	// we have a problem
646	<	sprintf( painCave.errMsg,
647	<	"SimSetup Error. No global NMol or component NMol"
648	<	" given. Cannot calculate the number of atoms.\n" );
649	<	painCave.isFatal = 1;
864	<	simError();
642	>	for (i = 0; i < n_components; i++){
643	>	if (!the_components[i]->haveNMol()){
644	>	// we have a problem
645	>	sprintf(painCave.errMsg,
646	>	"SimSetup Error. No global NMol or component NMol"
647	>	" given. Cannot calculate the number of atoms.\n");
648	>	painCave.isFatal = 1;
649	>	simError();
650		}
651
652		tot_nmol += the_components[i]->getNMol();
#	Line 869 | Line 654 | void SimSetup::gatherInfo( void ){
654		}
655		}
656		else{
657	<	sprintf( painCave.errMsg,
658	<	"SimSetup error.\n"
659	<	"\tSorry, the ability to specify total"
660	<	" nMols and then give molfractions in the components\n"
661	<	"\tis not currently supported."
662	<	" Please give nMol in the components.\n" );
657	>	sprintf(painCave.errMsg,
658	>	"SimSetup error.\n"
659	>	"\tSorry, the ability to specify total"
660	>	" nMols and then give molfractions in the components\n"
661	>	"\tis not currently supported."
662	>	" Please give nMol in the components.\n");
663		painCave.isFatal = 1;
664		simError();
665		}
666
667		// set the status, sample, and thermal kick times
883	–
884	–	if( the_globals->haveSampleTime() ){
885	–	info->sampleTime = the_globals->getSampleTime();
886	–	info->statusTime = info->sampleTime;
887	–	info->thermalTime = info->sampleTime;
888	–	}
889	–	else{
890	–	info->sampleTime = the_globals->getRunTime();
891	–	info->statusTime = info->sampleTime;
892	–	info->thermalTime = info->sampleTime;
893	–	}
668
669	<	if( the_globals->haveStatusTime() ){
670	<	info->statusTime = the_globals->getStatusTime();
671	<	}
669	>	for (i = 0; i < nInfo; i++){
670	>	if (globals->haveSampleTime()){
671	>	info[i].sampleTime = globals->getSampleTime();
672	>	info[i].statusTime = info[i].sampleTime;
673	>	info[i].thermalTime = info[i].sampleTime;
674	>	}
675	>	else{
676	>	info[i].sampleTime = globals->getRunTime();
677	>	info[i].statusTime = info[i].sampleTime;
678	>	info[i].thermalTime = info[i].sampleTime;
679	>	}
680
681	<	if( the_globals->haveThermalTime() ){
682	<	info->thermalTime = the_globals->getThermalTime();
683	<	}
681	>	if (globals->haveStatusTime()){
682	>	info[i].statusTime = globals->getStatusTime();
683	>	}
684
685	<	// check for the temperature set flag
685	>	if (globals->haveThermalTime()){
686	>	info[i].thermalTime = globals->getThermalTime();
687	>	}
688
689	<	if( the_globals->haveTempSet() ) info->setTemp = the_globals->getTempSet();
689	>	info[i].resetIntegrator = 0;
690	>	if( globals->haveResetTime() ){
691	>	info[i].resetTime = globals->getResetTime();
692	>	info[i].resetIntegrator = 1;
693	>	}
694
695	<	// get some of the tricky things that may still be in the globals
695	>	// check for the temperature set flag
696
697	<	double boxVector[3];
698	<	if( the_globals->haveBox() ){
911	<	boxVector[0] = the_globals->getBox();
912	<	boxVector[1] = the_globals->getBox();
913	<	boxVector[2] = the_globals->getBox();
914	<
915	<	info->setBox( boxVector );
916	<	}
917	<	else if( the_globals->haveDensity() ){
697	>	if (globals->haveTempSet())
698	>	info[i].setTemp = globals->getTempSet();
699
700	<	double vol;
920	<	vol = (double)tot_nmol / the_globals->getDensity();
921	<	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
922	<	boxVector[1] = boxVector[0];
923	<	boxVector[2] = boxVector[0];
700	>	// get some of the tricky things that may still be in the globals
701
702	<	info->setBox( boxVector );
703	<	}
704	<	else{
705	<	if( !the_globals->haveBoxX() ){
706	<	sprintf( painCave.errMsg,
930	<	"SimSetup error, no periodic BoxX size given.\n" );
931	<	painCave.isFatal = 1;
932	<	simError();
933	<	}
934	<	boxVector[0] = the_globals->getBoxX();
702	>	double boxVector[3];
703	>	if (globals->haveBox()){
704	>	boxVector[0] = globals->getBox();
705	>	boxVector[1] = globals->getBox();
706	>	boxVector[2] = globals->getBox();
707
708	<	if( !the_globals->haveBoxY() ){
937	<	sprintf( painCave.errMsg,
938	<	"SimSetup error, no periodic BoxY size given.\n" );
939	<	painCave.isFatal = 1;
940	<	simError();
708	>	info[i].setBox(boxVector);
709		}
710	<	boxVector[1] = the_globals->getBoxY();
710	>	else if (globals->haveDensity()){
711	>	double vol;
712	>	vol = (double) tot_nmol / globals->getDensity();
713	>	boxVector[0] = pow(vol, (1.0 / 3.0));
714	>	boxVector[1] = boxVector[0];
715	>	boxVector[2] = boxVector[0];
716
717	<	if( !the_globals->haveBoxZ() ){
945	<	sprintf( painCave.errMsg,
946	<	"SimSetup error, no periodic BoxZ size given.\n" );
947	<	painCave.isFatal = 1;
948	<	simError();
717	>	info[i].setBox(boxVector);
718		}
719	<	boxVector[2] = the_globals->getBoxZ();
719	>	else{
720	>	if (!globals->haveBoxX()){
721	>	sprintf(painCave.errMsg,
722	>	"SimSetup error, no periodic BoxX size given.\n");
723	>	painCave.isFatal = 1;
724	>	simError();
725	>	}
726	>	boxVector[0] = globals->getBoxX();
727
728	<	info->setBox( boxVector );
728	>	if (!globals->haveBoxY()){
729	>	sprintf(painCave.errMsg,
730	>	"SimSetup error, no periodic BoxY size given.\n");
731	>	painCave.isFatal = 1;
732	>	simError();
733	>	}
734	>	boxVector[1] = globals->getBoxY();
735	>
736	>	if (!globals->haveBoxZ()){
737	>	sprintf(painCave.errMsg,
738	>	"SimSetup error, no periodic BoxZ size given.\n");
739	>	painCave.isFatal = 1;
740	>	simError();
741	>	}
742	>	boxVector[2] = globals->getBoxZ();
743	>
744	>	info[i].setBox(boxVector);
745	>	}
746		}
747
748	+	//setup seed for random number generator
749	+	int seedValue;
750
751	+	if (globals->haveSeed()){
752	+	seedValue = globals->getSeed();
753	+
754	+	if(seedValue / 1E9 == 0){
755	+	sprintf(painCave.errMsg,
756	+	"Seed for sprng library should contain at least 9 digits\n"
757	+	"OOPSE will generate a seed for user\n");
758	+	painCave.isFatal = 0;
759	+	simError();
760	+
761	+	//using seed generated by system instead of invalid seed set by user
762	+	#ifndef IS_MPI
763	+	seedValue = make_sprng_seed();
764	+	#else
765	+	if (worldRank == 0){
766	+	seedValue = make_sprng_seed();
767	+	}
768	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
769	+	#endif
770	+	}
771	+	}//end of if branch of globals->haveSeed()
772	+	else{
773
774	+	#ifndef IS_MPI
775	+	seedValue = make_sprng_seed();
776	+	#else
777	+	if (worldRank == 0){
778	+	seedValue = make_sprng_seed();
779	+	}
780	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
781	+	#endif
782	+	}//end of globals->haveSeed()
783	+
784	+	for (int i = 0; i < nInfo; i++){
785	+	info[i].setSeed(seedValue);
786	+	}
787	+
788		#ifdef IS_MPI
789	<	strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" );
789	>	strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n");
790		MPIcheckPoint();
791		#endif // is_mpi
961	–
792		}
793
794
795	<	void SimSetup::finalInfoCheck( void ){
795	>	void SimSetup::finalInfoCheck(void){
796		int index;
797		int usesDipoles;
798	<
798	>	int i;
799
800	<	// check electrostatic parameters
801	<
802	<	index = 0;
803	<	usesDipoles = 0;
804	<	while( (index < info->n_atoms) && !usesDipoles ){
805	<	usesDipoles = ((info->atoms)[index])->hasDipole();
806	<	index++;
807	<	}
808	<
800	>	for (i = 0; i < nInfo; i++){
801	>	// check electrostatic parameters
802	>
803	>	index = 0;
804	>	usesDipoles = 0;
805	>	while ((index < info[i].n_atoms) && !usesDipoles){
806	>	usesDipoles = (info[i].atoms[index])->hasDipole();
807	>	index++;
808	>	}
809	>
810		#ifdef IS_MPI
811	<	int myUse = usesDipoles
812	<	MPI_Allreduce( &myUse, &UsesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD );
811	>	int myUse = usesDipoles;
812	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
813		#endif //is_mpi
814
815	+	double theEcr, theEst;
816
817	<	if (the_globals->getUseRF() ) {
818	<	info->useReactionField = 1;
987	<
988	<	if( !the_globals->haveECR() ){
989	<	sprintf( painCave.errMsg,
990	<	"SimSetup Warning: using default value of 1/2 the smallest "
991	<	"box length for the electrostaticCutoffRadius.\n"
992	<	"I hope you have a very fast processor!\n");
993	<	painCave.isFatal = 0;
994	<	simError();
995	<	double smallest;
996	<	smallest = info->boxLx;
997	<	if (info->boxLy <= smallest) smallest = info->boxLy;
998	<	if (info->boxLz <= smallest) smallest = info->boxLz;
999	<	info->ecr = 0.5 * smallest;
1000	<	} else {
1001	<	info->ecr        = the_globals->getECR();
1002	<	}
817	>	if (globals->getUseRF()){
818	>	info[i].useReactionField = 1;
819
820	<	if( !the_globals->haveEST() ){
821	<	sprintf( painCave.errMsg,
822	<	"SimSetup Warning: using default value of 0.05 * the "
823	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
824	<	);
1009	<	painCave.isFatal = 0;
1010	<	simError();
1011	<	info->est = 0.05 * info->ecr;
1012	<	} else {
1013	<	info->est        = the_globals->getEST();
1014	<	}
1015	<
1016	<	if(!the_globals->haveDielectric() ){
1017	<	sprintf( painCave.errMsg,
1018	<	"SimSetup Error: You are trying to use Reaction Field without"
1019	<	"setting a dielectric constant!\n"
1020	<	);
1021	<	painCave.isFatal = 1;
1022	<	simError();
1023	<	}
1024	<	info->dielectric = the_globals->getDielectric();
1025	<	}
1026	<	else {
1027	<	if (usesDipoles) {
1028	<
1029	<	if( !the_globals->haveECR() ){
1030	<	sprintf( painCave.errMsg,
1031	<	"SimSetup Warning: using default value of 1/2 the smallest "
1032	<	"box length for the electrostaticCutoffRadius.\n"
1033	<	"I hope you have a very fast processor!\n");
820	>	if (!globals->haveECR()){
821	>	sprintf(painCave.errMsg,
822	>	"SimSetup Warning: using default value of 1/2 the smallest "
823	>	"box length for the electrostaticCutoffRadius.\n"
824	>	"I hope you have a very fast processor!\n");
825		painCave.isFatal = 0;
826		simError();
827		double smallest;
828	<	smallest = info->boxLx;
829	<	if (info->boxLy <= smallest) smallest = info->boxLy;
830	<	if (info->boxLz <= smallest) smallest = info->boxLz;
831	<	info->ecr = 0.5 * smallest;
832	<	} else {
833	<	info->ecr        = the_globals->getECR();
828	>	smallest = info[i].boxL[0];
829	>	if (info[i].boxL[1] <= smallest)
830	>	smallest = info[i].boxL[1];
831	>	if (info[i].boxL[2] <= smallest)
832	>	smallest = info[i].boxL[2];
833	>	theEcr = 0.5 * smallest;
834		}
835	<
836	<	if( !the_globals->haveEST() ){
837	<	sprintf( painCave.errMsg,
838	<	"SimSetup Warning: using default value of 5%% of the "
839	<	"electrostaticCutoffRadius for the "
840	<	"electrostaticSkinThickness\n"
841	<	);
835	>	else{
836	>	theEcr = globals->getECR();
837	>	}
838	>
839	>	if (!globals->haveEST()){
840	>	sprintf(painCave.errMsg,
841	>	"SimSetup Warning: using default value of 0.05 * the "
842	>	"electrostaticCutoffRadius for the electrostaticSkinThickness\n");
843		painCave.isFatal = 0;
844		simError();
845	<	info->est = 0.05 * info->ecr;
1054	<	} else {
1055	<	info->est        = the_globals->getEST();
845	>	theEst = 0.05 * theEcr;
846		}
847	+	else{
848	+	theEst = globals->getEST();
849	+	}
850	+
851	+	info[i].setEcr(theEcr, theEst);
852	+
853	+	if (!globals->haveDielectric()){
854	+	sprintf(painCave.errMsg,
855	+	"SimSetup Error: You are trying to use Reaction Field without"
856	+	"setting a dielectric constant!\n");
857	+	painCave.isFatal = 1;
858	+	simError();
859	+	}
860	+	info[i].dielectric = globals->getDielectric();
861		}
862	<	}
862	>	else{
863	>	if (usesDipoles){
864	>	if (!globals->haveECR()){
865	>	sprintf(painCave.errMsg,
866	>	"SimSetup Warning: using default value of 1/2 the smallest "
867	>	"box length for the electrostaticCutoffRadius.\n"
868	>	"I hope you have a very fast processor!\n");
869	>	painCave.isFatal = 0;
870	>	simError();
871	>	double smallest;
872	>	smallest = info[i].boxL[0];
873	>	if (info[i].boxL[1] <= smallest)
874	>	smallest = info[i].boxL[1];
875	>	if (info[i].boxL[2] <= smallest)
876	>	smallest = info[i].boxL[2];
877	>	theEcr = 0.5 * smallest;
878	>	}
879	>	else{
880	>	theEcr = globals->getECR();
881	>	}
882
883	+	if (!globals->haveEST()){
884	+	sprintf(painCave.errMsg,
885	+	"SimSetup Warning: using default value of 0.05 * the "
886	+	"electrostaticCutoffRadius for the "
887	+	"electrostaticSkinThickness\n");
888	+	painCave.isFatal = 0;
889	+	simError();
890	+	theEst = 0.05 * theEcr;
891	+	}
892	+	else{
893	+	theEst = globals->getEST();
894	+	}
895	+
896	+	info[i].setEcr(theEcr, theEst);
897	+	}
898	+	}
899	+	}
900	+
901		#ifdef IS_MPI
902	<	strcpy( checkPointMsg, "post processing checks out" );
902	>	strcpy(checkPointMsg, "post processing checks out");
903		MPIcheckPoint();
904		#endif // is_mpi
1064	–
905		}
906
907	<	void SimSetup::initSystemCoords( void ){
907	>	void SimSetup::initSystemCoords(void){
908	>	int i;
909
910	<	if( the_globals->haveInitialConfig() ){
911	<
912	<	InitializeFromFile* fileInit;
910	>	char* inName;
911	>
912	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
913	>
914	>	for (i = 0; i < info[0].n_atoms; i++)
915	>	info[0].atoms[i]->setCoords();
916	>
917	>	if (globals->haveInitialConfig()){
918	>	InitializeFromFile* fileInit;
919		#ifdef IS_MPI // is_mpi
920	<	if( worldRank == 0 ){
920	>	if (worldRank == 0){
921		#endif //is_mpi
922	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
922	>	inName = globals->getInitialConfig();
923	>	fileInit = new InitializeFromFile(inName);
924		#ifdef IS_MPI
925	<	}else fileInit = new InitializeFromFile( NULL );
925	>	}
926	>	else
927	>	fileInit = new InitializeFromFile(NULL);
928		#endif
929	<	fileInit->read_xyz( info ); // default velocities on
929	>	fileInit->readInit(info); // default velocities on
930
931	<	delete fileInit;
932	<	}
933	<	else{
1084	<
931	>	delete fileInit;
932	>	}
933	>	else{
934		#ifdef IS_MPI
935
936	<	// no init from bass
937	<
938	<	sprintf( painCave.errMsg,
939	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
940	<	painCave.isFatal;
941	<	simError();
942	<
936	>	// no init from bass
937	>
938	>	sprintf(painCave.errMsg,
939	>	"Cannot intialize a parallel simulation without an initial configuration file.\n");
940	>	painCave.isFatal = 1;;
941	>	simError();
942	>
943		#else
944
945	<	initFromBass();
945	>	initFromBass();
946
947
948		#endif
949	<	}
949	>	}
950
951		#ifdef IS_MPI
952	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
952	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
953		MPIcheckPoint();
954		#endif // is_mpi
1106	–
955		}
956
957
958	<	void SimSetup::makeOutNames( void ){
958	>	void SimSetup::makeOutNames(void){
959	>	int k;
960
961	+
962	+	for (k = 0; k < nInfo; k++){
963		#ifdef IS_MPI
964	<	if( worldRank == 0 ){
964	>	if (worldRank == 0){
965		#endif // is_mpi
966	<
967	<	if( the_globals->haveFinalConfig() ){
968	<	strcpy( info->finalName, the_globals->getFinalConfig() );
1118	<	}
1119	<	else{
1120	<	strcpy( info->finalName, inFileName );
1121	<	char* endTest;
1122	<	int nameLength = strlen( info->finalName );
1123	<	endTest = &(info->finalName[nameLength - 5]);
1124	<	if( !strcmp( endTest, ".bass" ) ){
1125	<	strcpy( endTest, ".eor" );
966	>
967	>	if (globals->haveFinalConfig()){
968	>	strcpy(info[k].finalName, globals->getFinalConfig());
969		}
1127	–	else if( !strcmp( endTest, ".BASS" ) ){
1128	–	strcpy( endTest, ".eor" );
1129	–	}
970		else{
971	<	endTest = &(info->finalName[nameLength - 4]);
972	<	if( !strcmp( endTest, ".bss" ) ){
973	<	strcpy( endTest, ".eor" );
974	<	}
975	<	else if( !strcmp( endTest, ".mdl" ) ){
976	<	strcpy( endTest, ".eor" );
977	<	}
978	<	else{
979	<	strcat( info->finalName, ".eor" );
980	<	}
971	>	strcpy(info[k].finalName, inFileName);
972	>	char* endTest;
973	>	int nameLength = strlen(info[k].finalName);
974	>	endTest = &(info[k].finalName[nameLength - 5]);
975	>	if (!strcmp(endTest, ".bass")){
976	>	strcpy(endTest, ".eor");
977	>	}
978	>	else if (!strcmp(endTest, ".BASS")){
979	>	strcpy(endTest, ".eor");
980	>	}
981	>	else{
982	>	endTest = &(info[k].finalName[nameLength - 4]);
983	>	if (!strcmp(endTest, ".bss")){
984	>	strcpy(endTest, ".eor");
985	>	}
986	>	else if (!strcmp(endTest, ".mdl")){
987	>	strcpy(endTest, ".eor");
988	>	}
989	>	else{
990	>	strcat(info[k].finalName, ".eor");
991	>	}
992	>	}
993		}
994	<	}
995	<
996	<	// make the sample and status out names
997	<
998	<	strcpy( info->sampleName, inFileName );
999	<	char* endTest;
1000	<	int nameLength = strlen( info->sampleName );
1001	<	endTest = &(info->sampleName[nameLength - 5]);
1002	<	if( !strcmp( endTest, ".bass" ) ){
1151	<	strcpy( endTest, ".dump" );
1152	<	}
1153	<	else if( !strcmp( endTest, ".BASS" ) ){
1154	<	strcpy( endTest, ".dump" );
1155	<	}
1156	<	else{
1157	<	endTest = &(info->sampleName[nameLength - 4]);
1158	<	if( !strcmp( endTest, ".bss" ) ){
1159	<	strcpy( endTest, ".dump" );
994	>
995	>	// make the sample and status out names
996	>
997	>	strcpy(info[k].sampleName, inFileName);
998	>	char* endTest;
999	>	int nameLength = strlen(info[k].sampleName);
1000	>	endTest = &(info[k].sampleName[nameLength - 5]);
1001	>	if (!strcmp(endTest, ".bass")){
1002	>	strcpy(endTest, ".dump");
1003		}
1004	<	else if( !strcmp( endTest, ".mdl" ) ){
1005	<	strcpy( endTest, ".dump" );
1004	>	else if (!strcmp(endTest, ".BASS")){
1005	>	strcpy(endTest, ".dump");
1006		}
1007		else{
1008	<	strcat( info->sampleName, ".dump" );
1008	>	endTest = &(info[k].sampleName[nameLength - 4]);
1009	>	if (!strcmp(endTest, ".bss")){
1010	>	strcpy(endTest, ".dump");
1011	>	}
1012	>	else if (!strcmp(endTest, ".mdl")){
1013	>	strcpy(endTest, ".dump");
1014	>	}
1015	>	else{
1016	>	strcat(info[k].sampleName, ".dump");
1017	>	}
1018		}
1019	<	}
1020	<
1021	<	strcpy( info->statusName, inFileName );
1022	<	nameLength = strlen( info->statusName );
1023	<	endTest = &(info->statusName[nameLength - 5]);
1024	<	if( !strcmp( endTest, ".bass" ) ){
1173	<	strcpy( endTest, ".stat" );
1174	<	}
1175	<	else if( !strcmp( endTest, ".BASS" ) ){
1176	<	strcpy( endTest, ".stat" );
1177	<	}
1178	<	else{
1179	<	endTest = &(info->statusName[nameLength - 4]);
1180	<	if( !strcmp( endTest, ".bss" ) ){
1181	<	strcpy( endTest, ".stat" );
1019	>
1020	>	strcpy(info[k].statusName, inFileName);
1021	>	nameLength = strlen(info[k].statusName);
1022	>	endTest = &(info[k].statusName[nameLength - 5]);
1023	>	if (!strcmp(endTest, ".bass")){
1024	>	strcpy(endTest, ".stat");
1025		}
1026	<	else if( !strcmp( endTest, ".mdl" ) ){
1027	<	strcpy( endTest, ".stat" );
1026	>	else if (!strcmp(endTest, ".BASS")){
1027	>	strcpy(endTest, ".stat");
1028		}
1029		else{
1030	<	strcat( info->statusName, ".stat" );
1030	>	endTest = &(info[k].statusName[nameLength - 4]);
1031	>	if (!strcmp(endTest, ".bss")){
1032	>	strcpy(endTest, ".stat");
1033	>	}
1034	>	else if (!strcmp(endTest, ".mdl")){
1035	>	strcpy(endTest, ".stat");
1036	>	}
1037	>	else{
1038	>	strcat(info[k].statusName, ".stat");
1039	>	}
1040		}
1041	<	}
1190	<
1041	>
1042		#ifdef IS_MPI
1192	–	}
1193	–	#endif // is_mpi
1043
1044	+	}
1045	+	#endif // is_mpi
1046	+	}
1047		}
1048
1049
1050	<	void SimSetup::sysObjectsCreation( void ){
1050	>	void SimSetup::sysObjectsCreation(void){
1051	>	int i, k;
1052
1053		// create the forceField
1054
#	Line 1211 | Line 1064 | void SimSetup::sysObjectsCreation( void ){
1064
1065		#ifdef IS_MPI
1066		// divide the molecules among the processors
1067	<
1067	>
1068		mpiMolDivide();
1069		#endif //is_mpi
1070	<
1070	>
1071		// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1072	<
1072	>
1073		makeSysArrays();
1074
1075	<
1075	>	// make and initialize the molecules (all but atomic coordinates)
1076
1077	+	makeMolecules();
1078
1079	+	for (k = 0; k < nInfo; k++){
1080	+	info[k].identArray = new int[info[k].n_atoms];
1081	+	for (i = 0; i < info[k].n_atoms; i++){
1082	+	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1083	+	}
1084	+	}
1085		}
1086
1087
1088	<	void SimSetup::createFF( void ){
1088	>	void SimSetup::createFF(void){
1089	>	switch (ffCase){
1090	>	case FF_DUFF:
1091	>	the_ff = new DUFF();
1092	>	break;
1093
1094	<	switch( ffCase ){
1094	>	case FF_LJ:
1095	>	the_ff = new LJFF();
1096	>	break;
1097
1098	<	case FF_DUFF:
1099	<	the_ff = new DUFF();
1100	<	break;
1098	>	case FF_EAM:
1099	>	the_ff = new EAM_FF();
1100	>	break;
1101
1102	<	case FF_LJ:
1103	<	the_ff = new LJFF();
1104	<	break;
1105	<
1106	<	default:
1241	<	sprintf( painCave.errMsg,
1242	<	"SimSetup Error. Unrecognized force field in case statement.\n");
1243	<	painCave.isFatal = 1;
1244	<	simError();
1102	>	default:
1103	>	sprintf(painCave.errMsg,
1104	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1105	>	painCave.isFatal = 1;
1106	>	simError();
1107		}
1108
1109		#ifdef IS_MPI
1110	<	strcpy( checkPointMsg, "ForceField creation successful" );
1110	>	strcpy(checkPointMsg, "ForceField creation successful");
1111		MPIcheckPoint();
1112		#endif // is_mpi
1251	–
1113		}
1114
1115
1116	<	void SimSetup::compList( void ){
1116	>	void SimSetup::compList(void){
1117	>	int i;
1118	>	char* id;
1119	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1120	>	LinkedMolStamp* currentStamp = NULL;
1121	>	comp_stamps = new MoleculeStamp * [n_components];
1122
1257	–	comp_stamps = new MoleculeStamp*[n_components];
1258	–
1123		// make an array of molecule stamps that match the components used.
1124		// also extract the used stamps out into a separate linked list
1125
1126	<	info->nComponents = n_components;
1127	<	info->componentsNmol = components_nmol;
1128	<	info->compStamps = comp_stamps;
1129	<	info->headStamp = new LinkedMolStamp();
1130	<
1131	<	char* id;
1132	<	LinkedMolStamp* headStamp = info->headStamp;
1269	<	LinkedMolStamp* currentStamp = NULL;
1270	<	for( i=0; i<n_components; i++ ){
1126	>	for (i = 0; i < nInfo; i++){
1127	>	info[i].nComponents = n_components;
1128	>	info[i].componentsNmol = components_nmol;
1129	>	info[i].compStamps = comp_stamps;
1130	>	info[i].headStamp = headStamp;
1131	>	}
1132	>
1133
1134	+	for (i = 0; i < n_components; i++){
1135		id = the_components[i]->getType();
1136		comp_stamps[i] = NULL;
1137	<
1137	>
1138		// check to make sure the component isn't already in the list
1139
1140	<	comp_stamps[i] = headStamp->match( id );
1141	<	if( comp_stamps[i] == NULL ){
1279	<
1140	>	comp_stamps[i] = headStamp->match(id);
1141	>	if (comp_stamps[i] == NULL){
1142		// extract the component from the list;
1143	<
1144	<	currentStamp = the_stamps->extractMolStamp( id );
1145	<	if( currentStamp == NULL ){
1146	<	sprintf( painCave.errMsg,
1147	<	"SimSetup error: Component \"%s\" was not found in the "
1148	<	"list of declared molecules\n",
1149	<	id );
1150	<	painCave.isFatal = 1;
1151	<	simError();
1143	>
1144	>	currentStamp = stamps->extractMolStamp(id);
1145	>	if (currentStamp == NULL){
1146	>	sprintf(painCave.errMsg,
1147	>	"SimSetup error: Component \"%s\" was not found in the "
1148	>	"list of declared molecules\n",
1149	>	id);
1150	>	painCave.isFatal = 1;
1151	>	simError();
1152		}
1153	<
1154	<	headStamp->add( currentStamp );
1155	<	comp_stamps[i] = headStamp->match( id );
1153	>
1154	>	headStamp->add(currentStamp);
1155	>	comp_stamps[i] = headStamp->match(id);
1156		}
1157		}
1158
1159		#ifdef IS_MPI
1160	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
1160	>	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1161		MPIcheckPoint();
1162		#endif // is_mpi
1301	–
1302	–
1163		}
1164
1165	<	void SimSetup::calcSysValues( void ){
1165	>	void SimSetup::calcSysValues(void){
1166	>	int i;
1167
1168	+	int* molMembershipArray;
1169	+
1170		tot_atoms = 0;
1171		tot_bonds = 0;
1172		tot_bends = 0;
1173		tot_torsions = 0;
1174	<	for( i=0; i<n_components; i++ ){
1175	<
1176	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
1177	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
1315	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
1174	>	for (i = 0; i < n_components; i++){
1175	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1176	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1177	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1178		tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1179		}
1180
1181		tot_SRI = tot_bonds + tot_bends + tot_torsions;
1182	+	molMembershipArray = new int[tot_atoms];
1183
1184	<	info->n_atoms = tot_atoms;
1185	<	info->n_bonds = tot_bonds;
1186	<	info->n_bends = tot_bends;
1187	<	info->n_torsions = tot_torsions;
1188	<	info->n_SRI = tot_SRI;
1189	<	info->n_mol = tot_nmol;
1190	<
1191	<	info->molMembershipArray = new int[tot_atoms];
1184	>	for (i = 0; i < nInfo; i++){
1185	>	info[i].n_atoms = tot_atoms;
1186	>	info[i].n_bonds = tot_bonds;
1187	>	info[i].n_bends = tot_bends;
1188	>	info[i].n_torsions = tot_torsions;
1189	>	info[i].n_SRI = tot_SRI;
1190	>	info[i].n_mol = tot_nmol;
1191	>
1192	>	info[i].molMembershipArray = molMembershipArray;
1193	>	}
1194		}
1195
1331	–
1196		#ifdef IS_MPI
1197
1198	<	void SimSetup::mpiMolDivide( void ){
1199	<
1198	>	void SimSetup::mpiMolDivide(void){
1199	>	int i, j, k;
1200		int localMol, allMol;
1201		int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1202
1203	<	mpiSim = new mpiSimulation( info );
1204	<
1203	>	mpiSim = new mpiSimulation(info);
1204	>
1205		globalIndex = mpiSim->divideLabor();
1206
1207		// set up the local variables
1208	<
1208	>
1209		mol2proc = mpiSim->getMolToProcMap();
1210		molCompType = mpiSim->getMolComponentType();
1211	<
1211	>
1212		allMol = 0;
1213		localMol = 0;
1214		local_atoms = 0;
#	Line 1354 | Line 1218 | void SimSetup::mpiMolDivide( void ){
1218		globalAtomIndex = 0;
1219
1220
1221	<	for( i=0; i<n_components; i++ ){
1222	<
1223	<	for( j=0; j<components_nmol[i]; j++ ){
1224	<
1225	<	if( mol2proc[allMol] == worldRank ){
1226	<
1227	<	local_atoms +=    comp_stamps[i]->getNAtoms();
1228	<	local_bonds +=    comp_stamps[i]->getNBonds();
1365	<	local_bends +=    comp_stamps[i]->getNBends();
1366	<	local_torsions += comp_stamps[i]->getNTorsions();
1367	<	localMol++;
1221	>	for (i = 0; i < n_components; i++){
1222	>	for (j = 0; j < components_nmol[i]; j++){
1223	>	if (mol2proc[allMol] == worldRank){
1224	>	local_atoms += comp_stamps[i]->getNAtoms();
1225	>	local_bonds += comp_stamps[i]->getNBonds();
1226	>	local_bends += comp_stamps[i]->getNBends();
1227	>	local_torsions += comp_stamps[i]->getNTorsions();
1228	>	localMol++;
1229		}
1230	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1231	<	info->molMembershipArray[globalAtomIndex] = allMol;
1230	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1231	>	info[0].molMembershipArray[globalAtomIndex] = allMol;
1232		globalAtomIndex++;
1233		}
1234
1235	<	allMol++;
1235	>	allMol++;
1236		}
1237		}
1238		local_SRI = local_bonds + local_bends + local_torsions;
1239	<
1240	<	info->n_atoms = mpiSim->getMyNlocal();
1241	<
1242	<	if( local_atoms != info->n_atoms ){
1243	<	sprintf( painCave.errMsg,
1244	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1245	<	" localAtom (%d) are not equal.\n",
1246	<	info->n_atoms,
1386	<	local_atoms );
1239	>
1240	>	info[0].n_atoms = mpiSim->getMyNlocal();
1241	>
1242	>	if (local_atoms != info[0].n_atoms){
1243	>	sprintf(painCave.errMsg,
1244	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1245	>	" localAtom (%d) are not equal.\n",
1246	>	info[0].n_atoms, local_atoms);
1247		painCave.isFatal = 1;
1248		simError();
1249		}
1250
1251	<	info->n_bonds = local_bonds;
1252	<	info->n_bends = local_bends;
1253	<	info->n_torsions = local_torsions;
1254	<	info->n_SRI = local_SRI;
1255	<	info->n_mol = localMol;
1251	>	info[0].n_bonds = local_bonds;
1252	>	info[0].n_bends = local_bends;
1253	>	info[0].n_torsions = local_torsions;
1254	>	info[0].n_SRI = local_SRI;
1255	>	info[0].n_mol = localMol;
1256
1257	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
1257	>	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1258		MPIcheckPoint();
1259		}
1260	<
1260	>
1261		#endif // is_mpi
1262
1263
1264	<	void SimSetup::makeSysArrays( void ){
1264	>	void SimSetup::makeSysArrays(void){
1265	>
1266	>	#ifndef IS_MPI
1267	>	int k, j;
1268	>	#endif // is_mpi
1269	>	int i, l;
1270
1271	<	// create the atom and short range interaction arrays
1271	>	Atom** the_atoms;
1272	>	Molecule* the_molecules;
1273	>	Exclude** the_excludes;
1274
1408	–	Atom::createArrays(info->n_atoms);
1409	–	the_atoms = new Atom*[info->n_atoms];
1410	–	the_molecules = new Molecule[info->n_mol];
1411	–	int molIndex;
1275
1276	<	// initialize the molecule's stampID's
1276	>	for (l = 0; l < nInfo; l++){
1277	>	// create the atom and short range interaction arrays
1278
1279	+	the_atoms = new Atom * [info[l].n_atoms];
1280	+	the_molecules = new Molecule[info[l].n_mol];
1281	+	int molIndex;
1282	+
1283	+	// initialize the molecule's stampID's
1284	+
1285		#ifdef IS_MPI
1416	–
1286
1287	<	molIndex = 0;
1288	<	for(i=0; i<mpiSim->getTotNmol(); i++){
1289	<
1290	<	if(mol2proc[i] == worldRank ){
1291	<	the_molecules[molIndex].setStampID( molCompType[i] );
1292	<	the_molecules[molIndex].setMyIndex( molIndex );
1293	<	the_molecules[molIndex].setGlobalIndex( i );
1294	<	molIndex++;
1287	>
1288	>	molIndex = 0;
1289	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1290	>	if (mol2proc[i] == worldRank){
1291	>	the_molecules[molIndex].setStampID(molCompType[i]);
1292	>	the_molecules[molIndex].setMyIndex(molIndex);
1293	>	the_molecules[molIndex].setGlobalIndex(i);
1294	>	molIndex++;
1295	>	}
1296		}
1427	–	}
1297
1298		#else // is_mpi
1299	<
1300	<	molIndex = 0;
1301	<	globalAtomIndex = 0;
1302	<	for(i=0; i<n_components; i++){
1303	<	for(j=0; j<components_nmol[i]; j++ ){
1304	<	the_molecules[molIndex].setStampID( i );
1305	<	the_molecules[molIndex].setMyIndex( molIndex );
1306	<	the_molecules[molIndex].setGlobalIndex( molIndex );
1307	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1308	<	info->molMembershipArray[globalAtomIndex] = molIndex;
1309	<	globalAtomIndex++;
1299	>
1300	>	molIndex = 0;
1301	>	globalAtomIndex = 0;
1302	>	for (i = 0; i < n_components; i++){
1303	>	for (j = 0; j < components_nmol[i]; j++){
1304	>	the_molecules[molIndex].setStampID(i);
1305	>	the_molecules[molIndex].setMyIndex(molIndex);
1306	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1307	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1308	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1309	>	globalAtomIndex++;
1310	>	}
1311	>	molIndex++;
1312		}
1442	–	molIndex++;
1313		}
1444	–	}
1445	–
1314
1315	+
1316		#endif // is_mpi
1317
1318
1319	<	if( info->n_SRI ){
1320	<
1321	<	Exclude::createArray(info->n_SRI);
1322	<	the_excludes = new Exclude*[info->n_SRI];
1323	<	for( int ex=0; ex<info->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
1324	<	info->globalExcludes = new int;
1325	<	info->n_exclude = info->n_SRI;
1319	>	if (info[l].n_SRI){
1320	>	Exclude::createArray(info[l].n_SRI);
1321	>	the_excludes = new Exclude * [info[l].n_SRI];
1322	>	for (int ex = 0; ex < info[l].n_SRI; ex++){
1323	>	the_excludes[ex] = new Exclude(ex);
1324	>	}
1325	>	info[l].globalExcludes = new int;
1326	>	info[l].n_exclude = info[l].n_SRI;
1327	>	}
1328	>	else{
1329	>	Exclude::createArray(1);
1330	>	the_excludes = new Exclude * ;
1331	>	the_excludes[0] = new Exclude(0);
1332	>	the_excludes[0]->setPair(0, 0);
1333	>	info[l].globalExcludes = new int;
1334	>	info[l].globalExcludes[0] = 0;
1335	>	info[l].n_exclude = 0;
1336	>	}
1337	>
1338	>	// set the arrays into the SimInfo object
1339	>
1340	>	info[l].atoms = the_atoms;
1341	>	info[l].molecules = the_molecules;
1342	>	info[l].nGlobalExcludes = 0;
1343	>	info[l].excludes = the_excludes;
1344	>
1345	>	the_ff->setSimInfo(info);
1346		}
1347	<	else{
1459	<
1460	<	Exclude::createArray( 1 );
1461	<	the_excludes = new Exclude*;
1462	<	the_excludes[0] = new Exclude(0);
1463	<	the_excludes[0]->setPair( 0,0 );
1464	<	info->globalExcludes = new int;
1465	<	info->globalExcludes[0] = 0;
1466	<	info->n_exclude = 0;
1467	<	}
1347	>	}
1348
1349	<	// set the arrays into the SimInfo object
1349	>	void SimSetup::makeIntegrator(void){
1350	>	int k;
1351
1352	<	info->atoms = the_atoms;
1353	<	info->molecules = the_molecules;
1354	<	info->nGlobalExcludes = 0;
1355	<	info->excludes = the_excludes;
1352	>	NVE<RealIntegrator>* myNVE = NULL;
1353	>	NVT<RealIntegrator>* myNVT = NULL;
1354	>	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1355	>	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1356	>	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1357	>
1358	>	for (k = 0; k < nInfo; k++){
1359	>	switch (ensembleCase){
1360	>	case NVE_ENS:
1361	>	if (globals->haveZconstraints()){
1362	>	setupZConstraint(info[k]);
1363	>	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1364	>	}
1365	>	else{
1366	>	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1367	>	}
1368	>
1369	>	info->the_integrator = myNVE;
1370	>	break;
1371
1372	<	the_ff->setSimInfo( info );
1372	>	case NVT_ENS:
1373	>	if (globals->haveZconstraints()){
1374	>	setupZConstraint(info[k]);
1375	>	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1376	>	}
1377	>	else
1378	>	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1379
1380	+	myNVT->setTargetTemp(globals->getTargetTemp());
1381	+
1382	+	if (globals->haveTauThermostat())
1383	+	myNVT->setTauThermostat(globals->getTauThermostat());
1384	+	else{
1385	+	sprintf(painCave.errMsg,
1386	+	"SimSetup error: If you use the NVT\n"
1387	+	"    ensemble, you must set tauThermostat.\n");
1388	+	painCave.isFatal = 1;
1389	+	simError();
1390	+	}
1391	+
1392	+	info->the_integrator = myNVT;
1393	+	break;
1394	+
1395	+	case NPTi_ENS:
1396	+	if (globals->haveZconstraints()){
1397	+	setupZConstraint(info[k]);
1398	+	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1399	+	}
1400	+	else
1401	+	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1402	+
1403	+	myNPTi->setTargetTemp(globals->getTargetTemp());
1404	+
1405	+	if (globals->haveTargetPressure())
1406	+	myNPTi->setTargetPressure(globals->getTargetPressure());
1407	+	else{
1408	+	sprintf(painCave.errMsg,
1409	+	"SimSetup error: If you use a constant pressure\n"
1410	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1411	+	painCave.isFatal = 1;
1412	+	simError();
1413	+	}
1414	+
1415	+	if (globals->haveTauThermostat())
1416	+	myNPTi->setTauThermostat(globals->getTauThermostat());
1417	+	else{
1418	+	sprintf(painCave.errMsg,
1419	+	"SimSetup error: If you use an NPT\n"
1420	+	"    ensemble, you must set tauThermostat.\n");
1421	+	painCave.isFatal = 1;
1422	+	simError();
1423	+	}
1424	+
1425	+	if (globals->haveTauBarostat())
1426	+	myNPTi->setTauBarostat(globals->getTauBarostat());
1427	+	else{
1428	+	sprintf(painCave.errMsg,
1429	+	"SimSetup error: If you use an NPT\n"
1430	+	"    ensemble, you must set tauBarostat.\n");
1431	+	painCave.isFatal = 1;
1432	+	simError();
1433	+	}
1434	+
1435	+	info->the_integrator = myNPTi;
1436	+	break;
1437	+
1438	+	case NPTf_ENS:
1439	+	if (globals->haveZconstraints()){
1440	+	setupZConstraint(info[k]);
1441	+	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1442	+	}
1443	+	else
1444	+	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1445	+
1446	+	myNPTf->setTargetTemp(globals->getTargetTemp());
1447	+
1448	+	if (globals->haveTargetPressure())
1449	+	myNPTf->setTargetPressure(globals->getTargetPressure());
1450	+	else{
1451	+	sprintf(painCave.errMsg,
1452	+	"SimSetup error: If you use a constant pressure\n"
1453	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1454	+	painCave.isFatal = 1;
1455	+	simError();
1456	+	}
1457	+
1458	+	if (globals->haveTauThermostat())
1459	+	myNPTf->setTauThermostat(globals->getTauThermostat());
1460	+	else{
1461	+	sprintf(painCave.errMsg,
1462	+	"SimSetup error: If you use an NPT\n"
1463	+	"    ensemble, you must set tauThermostat.\n");
1464	+	painCave.isFatal = 1;
1465	+	simError();
1466	+	}
1467	+
1468	+	if (globals->haveTauBarostat())
1469	+	myNPTf->setTauBarostat(globals->getTauBarostat());
1470	+	else{
1471	+	sprintf(painCave.errMsg,
1472	+	"SimSetup error: If you use an NPT\n"
1473	+	"    ensemble, you must set tauBarostat.\n");
1474	+	painCave.isFatal = 1;
1475	+	simError();
1476	+	}
1477	+
1478	+	info->the_integrator = myNPTf;
1479	+	break;
1480	+
1481	+	case NPTxyz_ENS:
1482	+	if (globals->haveZconstraints()){
1483	+	setupZConstraint(info[k]);
1484	+	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1485	+	}
1486	+	else
1487	+	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1488	+
1489	+	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1490	+
1491	+	if (globals->haveTargetPressure())
1492	+	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1493	+	else{
1494	+	sprintf(painCave.errMsg,
1495	+	"SimSetup error: If you use a constant pressure\n"
1496	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1497	+	painCave.isFatal = 1;
1498	+	simError();
1499	+	}
1500	+
1501	+	if (globals->haveTauThermostat())
1502	+	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1503	+	else{
1504	+	sprintf(painCave.errMsg,
1505	+	"SimSetup error: If you use an NPT\n"
1506	+	"    ensemble, you must set tauThermostat.\n");
1507	+	painCave.isFatal = 1;
1508	+	simError();
1509	+	}
1510	+
1511	+	if (globals->haveTauBarostat())
1512	+	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1513	+	else{
1514	+	sprintf(painCave.errMsg,
1515	+	"SimSetup error: If you use an NPT\n"
1516	+	"    ensemble, you must set tauBarostat.\n");
1517	+	painCave.isFatal = 1;
1518	+	simError();
1519	+	}
1520	+
1521	+	info->the_integrator = myNPTxyz;
1522	+	break;
1523	+
1524	+	default:
1525	+	sprintf(painCave.errMsg,
1526	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1527	+	painCave.isFatal = 1;
1528	+	simError();
1529	+	}
1530	+	}
1531		}
1532	+
1533	+	void SimSetup::initFortran(void){
1534	+	info[0].refreshSim();
1535	+
1536	+	if (!strcmp(info[0].mixingRule, "standard")){
1537	+	the_ff->initForceField(LB_MIXING_RULE);
1538	+	}
1539	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1540	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1541	+	}
1542	+	else{
1543	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1544	+	info[0].mixingRule);
1545	+	painCave.isFatal = 1;
1546	+	simError();
1547	+	}
1548	+
1549	+
1550	+	#ifdef IS_MPI
1551	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1552	+	MPIcheckPoint();
1553	+	#endif // is_mpi
1554	+	}
1555	+
1556	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1557	+	int nZConstraints;
1558	+	ZconStamp** zconStamp;
1559	+
1560	+	if (globals->haveZconstraintTime()){
1561	+	//add sample time of z-constraint  into SimInfo's property list
1562	+	DoubleData* zconsTimeProp = new DoubleData();
1563	+	zconsTimeProp->setID(ZCONSTIME_ID);
1564	+	zconsTimeProp->setData(globals->getZconsTime());
1565	+	theInfo.addProperty(zconsTimeProp);
1566	+	}
1567	+	else{
1568	+	sprintf(painCave.errMsg,
1569	+	"ZConstraint error: If you use an ZConstraint\n"
1570	+	" , you must set sample time.\n");
1571	+	painCave.isFatal = 1;
1572	+	simError();
1573	+	}
1574	+
1575	+	//push zconsTol into siminfo, if user does not specify
1576	+	//value for zconsTol, a default value will be used
1577	+	DoubleData* zconsTol = new DoubleData();
1578	+	zconsTol->setID(ZCONSTOL_ID);
1579	+	if (globals->haveZconsTol()){
1580	+	zconsTol->setData(globals->getZconsTol());
1581	+	}
1582	+	else{
1583	+	double defaultZConsTol = 0.01;
1584	+	sprintf(painCave.errMsg,
1585	+	"ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n"
1586	+	" , default value %f is used.\n",
1587	+	defaultZConsTol);
1588	+	painCave.isFatal = 0;
1589	+	simError();
1590	+
1591	+	zconsTol->setData(defaultZConsTol);
1592	+	}
1593	+	theInfo.addProperty(zconsTol);
1594	+
1595	+	//set Force Subtraction Policy
1596	+	StringData* zconsForcePolicy = new StringData();
1597	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1598	+
1599	+	if (globals->haveZconsForcePolicy()){
1600	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1601	+	}
1602	+	else{
1603	+	sprintf(painCave.errMsg,
1604	+	"ZConstraint Warning: User does not set force Subtraction policy, "
1605	+	"PolicyByMass is used\n");
1606	+	painCave.isFatal = 0;
1607	+	simError();
1608	+	zconsForcePolicy->setData("BYMASS");
1609	+	}
1610	+
1611	+	theInfo.addProperty(zconsForcePolicy);
1612	+
1613	+	//Determine the name of ouput file and add it into SimInfo's property list
1614	+	//Be careful, do not use inFileName, since it is a pointer which
1615	+	//point to a string at master node, and slave nodes do not contain that string
1616	+
1617	+	string zconsOutput(theInfo.finalName);
1618	+
1619	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1620	+
1621	+	StringData* zconsFilename = new StringData();
1622	+	zconsFilename->setID(ZCONSFILENAME_ID);
1623	+	zconsFilename->setData(zconsOutput);
1624	+
1625	+	theInfo.addProperty(zconsFilename);
1626	+
1627	+	//setup index, pos and other parameters of z-constraint molecules
1628	+	nZConstraints = globals->getNzConstraints();
1629	+	theInfo.nZconstraints = nZConstraints;
1630	+
1631	+	zconStamp = globals->getZconStamp();
1632	+	ZConsParaItem tempParaItem;
1633	+
1634	+	ZConsParaData* zconsParaData = new ZConsParaData();
1635	+	zconsParaData->setID(ZCONSPARADATA_ID);
1636	+
1637	+	for (int i = 0; i < nZConstraints; i++){
1638	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1639	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1640	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1641	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1642	+
1643	+	zconsParaData->addItem(tempParaItem);
1644	+	}
1645	+
1646	+	//check the uniqueness of index
1647	+	if(!zconsParaData->isIndexUnique()){
1648	+	sprintf(painCave.errMsg,
1649	+	"ZConstraint Error: molIndex is not unique\n");
1650	+	painCave.isFatal = 1;
1651	+	simError();
1652	+	}
1653	+
1654	+	//sort the parameters by index of molecules
1655	+	zconsParaData->sortByIndex();
1656	+
1657	+	//push data into siminfo, therefore, we can retrieve later
1658	+	theInfo.addProperty(zconsParaData);
1659	+	}

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