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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 561 by mmeineke, Fri Jun 20 20:29:36 2003 UTC vs.
Revision 661 by tim, Fri Aug 1 16:18:13 2003 UTC

#	Line 1 | Line 1
1	+	#include <algorithm>
2		#include <cstdlib>
3		#include <iostream>
4		#include <cmath>
5	+	#include <string>
6
7		#include "SimSetup.hpp"
8		#include "parse_me.h"
#	Line 14 | Line 16
16
17		// some defines for ensemble and Forcefield  cases
18
19	<	#define NVE_ENS 0
20	<	#define NVT_ENS 1
21	<	#define NPT_ENS 2
19	>	#define NVE_ENS        0
20	>	#define NVT_ENS        1
21	>	#define NPTi_ENS       2
22	>	#define NPTf_ENS       3
23	>	#define NPTim_ENS      4
24	>	#define NPTfm_ENS      5
25	>	#define NVEZCONS_ENS   6
26	>	#define NVTZCONS_ENS   7
27	>	#define NPTiZCONS_ENS  8
28	>	#define NPTfZCONS_ENS  9
29	>	#define NPTimZCONS_ENS 10
30	>	#define NPTfmZCONS_ENS 11
31
32		#define FF_DUFF 0
33		#define FF_LJ   1
34	+	#define FF_EAM  2
35
36	+	using namespace std;
37
38		SimSetup::SimSetup(){
39	+
40	+	isInfoArray = 0;
41	+	nInfo = 1;
42	+
43		stamps = new MakeStamps();
44		globals = new Globals();
45
46	+
47		#ifdef IS_MPI
48		strcpy( checkPointMsg, "SimSetup creation successful" );
49		MPIcheckPoint();
#	Line 37 | Line 55 | void SimSetup::parseFile( char* fileName ){
55		delete globals;
56		}
57
58	+	void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) {
59	+	info = the_info;
60	+	nInfo = theNinfo;
61	+	isInfoArray = 1;
62	+	}
63	+
64	+
65		void SimSetup::parseFile( char* fileName ){
66
67		#ifdef IS_MPI
#	Line 74 | Line 99 | void SimSetup::createSim( void ){
99
100		void SimSetup::createSim( void ){
101
77	–	MakeStamps *the_stamps;
78	–	Globals* the_globals;
102		int i, j, k, globalAtomIndex;
103
104	<	int ensembleCase;
82	<	int ffCase;
104	>	// gather all of the information from the Bass file
105
106	<	ensembleCase = -1;
85	<	ffCase = -1;
106	>	gatherInfo();
107
108	<	// get the stamps and globals;
88	<	the_stamps = stamps;
89	<	the_globals = globals;
108	>	// creation of complex system objects
109
110	<	// set the easy ones first
92	<	simnfo->target_temp = the_globals->getTargetTemp();
93	<	simnfo->dt = the_globals->getDt();
94	<	simnfo->run_time = the_globals->getRunTime();
110	>	sysObjectsCreation();
111
112	<	// get the ones we know are there, yet still may need some work.
97	<	n_components = the_globals->getNComponents();
98	<	strcpy( force_field, the_globals->getForceField() );
99	<
100	<	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
101	<	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
102	<	else{
103	<	sprintf( painCave.errMsg,
104	<	"SimSetup Error. Unrecognized force field -> %s\n",
105	<	force_field );
106	<	painCave.isFatal = 1;
107	<	simError();
108	<	}
109	<
110	<	// get the ensemble:
111	<	strcpy( ensemble, the_globals->getEnsemble() );
112	<
113	<	if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
114	<	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
115	<	else if( !strcasecmp( ensemble, "NPT" )) ensembleCase = NPT_ENS;
116	<	else{
117	<	sprintf( painCave.errMsg,
118	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
119	<	"reverting to NVE for this simulation.\n",
120	<	ensemble );
121	<	painCave.isFatal = 0;
122	<	simError();
123	<	strcpy( ensemble, "NVE" );
124	<	ensembleCase = NVE_ENS;
125	<	}
126	<	strcpy( simnfo->ensemble, ensemble );
127	<
128	<
129	<	//   if( !strcasecmp( ensemble, "NPT" ) ) {
130	<	//     the_extendedsystem = new ExtendedSystem( simnfo );
131	<	//     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
132	<	//     if (the_globals->haveTargetPressure())
133	<	//       the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
134	<	//     else {
135	<	//       sprintf( painCave.errMsg,
136	<	//                "SimSetup error: If you use the constant pressure\n"
137	<	//                "    ensemble, you must set targetPressure.\n"
138	<	//                "    This was found in the BASS file.\n");
139	<	//       painCave.isFatal = 1;
140	<	//       simError();
141	<	//     }
142	<
143	<	//     if (the_globals->haveTauThermostat())
144	<	//       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
145	<	//     else if (the_globals->haveQmass())
146	<	//       the_extendedsystem->setQmass(the_globals->getQmass());
147	<	//     else {
148	<	//       sprintf( painCave.errMsg,
149	<	//                "SimSetup error: If you use one of the constant temperature\n"
150	<	//                "    ensembles, you must set either tauThermostat or qMass.\n"
151	<	//                "    Neither of these was found in the BASS file.\n");
152	<	//       painCave.isFatal = 1;
153	<	//       simError();
154	<	//     }
155	<
156	<	//     if (the_globals->haveTauBarostat())
157	<	//       the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
158	<	//     else {
159	<	//       sprintf( painCave.errMsg,
160	<	//                "SimSetup error: If you use the constant pressure\n"
161	<	//                "    ensemble, you must set tauBarostat.\n"
162	<	//                "    This was found in the BASS file.\n");
163	<	//       painCave.isFatal = 1;
164	<	//       simError();
165	<	//     }
166	<
167	<	//   } else if ( !strcasecmp( ensemble, "NVT") ) {
168	<	//     the_extendedsystem = new ExtendedSystem( simnfo );
169	<	//     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
170	<
171	<	//     if (the_globals->haveTauThermostat())
172	<	//       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
173	<	//     else if (the_globals->haveQmass())
174	<	//       the_extendedsystem->setQmass(the_globals->getQmass());
175	<	//     else {
176	<	//       sprintf( painCave.errMsg,
177	<	//                "SimSetup error: If you use one of the constant temperature\n"
178	<	//                "    ensembles, you must set either tauThermostat or qMass.\n"
179	<	//                "    Neither of these was found in the BASS file.\n");
180	<	//       painCave.isFatal = 1;
181	<	//       simError();
182	<	//     }
183	<
184	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
185	<	simnfo->usePBC = the_globals->getPBC();
186	<
187	<	int usesDipoles = 0;
188	<	switch( ffCase ){
189	<
190	<	case FF_DUFF:
191	<	the_ff = new DUFF();
192	<	usesDipoles = 1;
193	<	break;
194	<
195	<	case FF_LJ:
196	<	the_ff = new LJFF();
197	<	break;
198	<
199	<	default:
200	<	sprintf( painCave.errMsg,
201	<	"SimSetup Error. Unrecognized force field in case statement.\n");
202	<	painCave.isFatal = 1;
203	<	simError();
204	<	}
205	<
206	<	#ifdef IS_MPI
207	<	strcpy( checkPointMsg, "ForceField creation successful" );
208	<	MPIcheckPoint();
209	<	#endif // is_mpi
210	<
211	<	// get the components and calculate the tot_nMol and indvidual n_mol
212	<	the_components = the_globals->getComponents();
213	<	components_nmol = new int[n_components];
214	<	comp_stamps = new MoleculeStamp*[n_components];
215	<
216	<	if( !the_globals->haveNMol() ){
217	<	// we don't have the total number of molecules, so we assume it is
218	<	// given in each component
219	<
220	<	tot_nmol = 0;
221	<	for( i=0; i<n_components; i++ ){
222	<
223	<	if( !the_components[i]->haveNMol() ){
224	<	// we have a problem
225	<	sprintf( painCave.errMsg,
226	<	"SimSetup Error. No global NMol or component NMol"
227	<	" given. Cannot calculate the number of atoms.\n" );
228	<	painCave.isFatal = 1;
229	<	simError();
230	<	}
231	<
232	<	tot_nmol += the_components[i]->getNMol();
233	<	components_nmol[i] = the_components[i]->getNMol();
234	<	}
235	<	}
236	<	else{
237	<	sprintf( painCave.errMsg,
238	<	"SimSetup error.\n"
239	<	"\tSorry, the ability to specify total"
240	<	" nMols and then give molfractions in the components\n"
241	<	"\tis not currently supported."
242	<	" Please give nMol in the components.\n" );
243	<	painCave.isFatal = 1;
244	<	simError();
245	<
246	<
247	<	//     tot_nmol = the_globals->getNMol();
248	<
249	<	//   //we have the total number of molecules, now we check for molfractions
250	<	//     for( i=0; i<n_components; i++ ){
251	<
252	<	//       if( !the_components[i]->haveMolFraction() ){
253	<
254	<	//  if( !the_components[i]->haveNMol() ){
255	<	//    //we have a problem
256	<	//    std::cerr << "SimSetup error. Neither molFraction nor "
257	<	//              << " nMol was given in component
258	<
259	<	}
260	<
261	<	#ifdef IS_MPI
262	<	strcpy( checkPointMsg, "Have the number of components" );
263	<	MPIcheckPoint();
264	<	#endif // is_mpi
265	<
266	<	// make an array of molecule stamps that match the components used.
267	<	// also extract the used stamps out into a separate linked list
268	<
269	<	simnfo->nComponents = n_components;
270	<	simnfo->componentsNmol = components_nmol;
271	<	simnfo->compStamps = comp_stamps;
272	<	simnfo->headStamp = new LinkedMolStamp();
112	>	// check on the post processing info
113
114	<	char* id;
275	<	LinkedMolStamp* headStamp = simnfo->headStamp;
276	<	LinkedMolStamp* currentStamp = NULL;
277	<	for( i=0; i<n_components; i++ ){
114	>	finalInfoCheck();
115
116	<	id = the_components[i]->getType();
280	<	comp_stamps[i] = NULL;
281	<
282	<	// check to make sure the component isn't already in the list
116	>	// initialize the system coordinates
117
118	<	comp_stamps[i] = headStamp->match( id );
285	<	if( comp_stamps[i] == NULL ){
286	<
287	<	// extract the component from the list;
288	<
289	<	currentStamp = the_stamps->extractMolStamp( id );
290	<	if( currentStamp == NULL ){
291	<	sprintf( painCave.errMsg,
292	<	"SimSetup error: Component \"%s\" was not found in the "
293	<	"list of declared molecules\n",
294	<	id );
295	<	painCave.isFatal = 1;
296	<	simError();
297	<	}
298	<
299	<	headStamp->add( currentStamp );
300	<	comp_stamps[i] = headStamp->match( id );
301	<	}
302	<	}
303	<
304	<	#ifdef IS_MPI
305	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
306	<	MPIcheckPoint();
307	<	#endif // is_mpi
118	>	initSystemCoords();
119
120
121	+	// make the output filenames
122
123	<
312	<	// caclulate the number of atoms, bonds, bends and torsions
313	<
314	<	tot_atoms = 0;
315	<	tot_bonds = 0;
316	<	tot_bends = 0;
317	<	tot_torsions = 0;
318	<	for( i=0; i<n_components; i++ ){
319	<
320	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
321	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
322	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
323	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
324	<	}
325	<
326	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
327	<
328	<	simnfo->n_atoms = tot_atoms;
329	<	simnfo->n_bonds = tot_bonds;
330	<	simnfo->n_bends = tot_bends;
331	<	simnfo->n_torsions = tot_torsions;
332	<	simnfo->n_SRI = tot_SRI;
333	<	simnfo->n_mol = tot_nmol;
334	<
335	<	simnfo->molMembershipArray = new int[tot_atoms];
336	<
337	<	#ifdef IS_MPI
338	<
339	<	// divide the molecules among processors here.
340	<
341	<	mpiSim = new mpiSimulation( simnfo );
342	<
343	<	globalIndex = mpiSim->divideLabor();
344	<
345	<	// set up the local variables
346	<
347	<	int localMol, allMol;
348	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
349	<
350	<	int* mol2proc = mpiSim->getMolToProcMap();
351	<	int* molCompType = mpiSim->getMolComponentType();
352	<
353	<	allMol = 0;
354	<	localMol = 0;
355	<	local_atoms = 0;
356	<	local_bonds = 0;
357	<	local_bends = 0;
358	<	local_torsions = 0;
359	<	globalAtomIndex = 0;
360	<
361	<
362	<	for( i=0; i<n_components; i++ ){
363	<
364	<	for( j=0; j<components_nmol[i]; j++ ){
365	<
366	<	if( mol2proc[allMol] == worldRank ){
367	<
368	<	local_atoms +=    comp_stamps[i]->getNAtoms();
369	<	local_bonds +=    comp_stamps[i]->getNBonds();
370	<	local_bends +=    comp_stamps[i]->getNBends();
371	<	local_torsions += comp_stamps[i]->getNTorsions();
372	<	localMol++;
373	<	}
374	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
375	<	simnfo->molMembershipArray[globalAtomIndex] = allMol;
376	<	globalAtomIndex++;
377	<	}
378	<
379	<	allMol++;
380	<	}
381	<	}
382	<	local_SRI = local_bonds + local_bends + local_torsions;
383	<
384	<	simnfo->n_atoms = mpiSim->getMyNlocal();
385	<
386	<	if( local_atoms != simnfo->n_atoms ){
387	<	sprintf( painCave.errMsg,
388	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
389	<	" localAtom (%d) are not equal.\n",
390	<	simnfo->n_atoms,
391	<	local_atoms );
392	<	painCave.isFatal = 1;
393	<	simError();
394	<	}
395	<
396	<	simnfo->n_bonds = local_bonds;
397	<	simnfo->n_bends = local_bends;
398	<	simnfo->n_torsions = local_torsions;
399	<	simnfo->n_SRI = local_SRI;
400	<	simnfo->n_mol = localMol;
401	<
402	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
403	<	MPIcheckPoint();
404	<
405	<
406	<	#endif // is_mpi
407	<
408	<
409	<	// create the atom and short range interaction arrays
410	<
411	<	Atom::createArrays(simnfo->n_atoms);
412	<	the_atoms = new Atom*[simnfo->n_atoms];
413	<	the_molecules = new Molecule[simnfo->n_mol];
414	<	int molIndex;
415	<
416	<	// initialize the molecule's stampID's
417	<
418	<	#ifdef IS_MPI
419	<
420	<
421	<	molIndex = 0;
422	<	for(i=0; i<mpiSim->getTotNmol(); i++){
423	<
424	<	if(mol2proc[i] == worldRank ){
425	<	the_molecules[molIndex].setStampID( molCompType[i] );
426	<	the_molecules[molIndex].setMyIndex( molIndex );
427	<	the_molecules[molIndex].setGlobalIndex( i );
428	<	molIndex++;
429	<	}
430	<	}
431	<
432	<	#else // is_mpi
433	<
434	<	molIndex = 0;
435	<	globalAtomIndex = 0;
436	<	for(i=0; i<n_components; i++){
437	<	for(j=0; j<components_nmol[i]; j++ ){
438	<	the_molecules[molIndex].setStampID( i );
439	<	the_molecules[molIndex].setMyIndex( molIndex );
440	<	the_molecules[molIndex].setGlobalIndex( molIndex );
441	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
442	<	simnfo->molMembershipArray[globalAtomIndex] = molIndex;
443	<	globalAtomIndex++;
444	<	}
445	<	molIndex++;
446	<	}
447	<	}
448	<
449	<
450	<	#endif // is_mpi
451	<
452	<
453	<	if( simnfo->n_SRI ){
454	<
455	<	Exclude::createArray(simnfo->n_SRI);
456	<	the_excludes = new Exclude*[simnfo->n_SRI];
457	<	for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
458	<	simnfo->globalExcludes = new int;
459	<	simnfo->n_exclude = simnfo->n_SRI;
460	<	}
461	<	else{
462	<
463	<	Exclude::createArray( 1 );
464	<	the_excludes = new Exclude*;
465	<	the_excludes[0] = new Exclude(0);
466	<	the_excludes[0]->setPair( 0,0 );
467	<	simnfo->globalExcludes = new int;
468	<	simnfo->globalExcludes[0] = 0;
469	<	simnfo->n_exclude = 0;
470	<	}
471	<
472	<	// set the arrays into the SimInfo object
473	<
474	<	simnfo->atoms = the_atoms;
475	<	simnfo->molecules = the_molecules;
476	<	simnfo->nGlobalExcludes = 0;
477	<	simnfo->excludes = the_excludes;
478	<
479	<
480	<	// get some of the tricky things that may still be in the globals
481	<
482	<
483	<	if( the_globals->haveBox() ){
484	<	simnfo->box_x = the_globals->getBox();
485	<	simnfo->box_y = the_globals->getBox();
486	<	simnfo->box_z = the_globals->getBox();
487	<	}
488	<	else if( the_globals->haveDensity() ){
489	<
490	<	double vol;
491	<	vol = (double)tot_nmol / the_globals->getDensity();
492	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
493	<	simnfo->box_y = simnfo->box_x;
494	<	simnfo->box_z = simnfo->box_x;
495	<	}
496	<	else{
497	<	if( !the_globals->haveBoxX() ){
498	<	sprintf( painCave.errMsg,
499	<	"SimSetup error, no periodic BoxX size given.\n" );
500	<	painCave.isFatal = 1;
501	<	simError();
502	<	}
503	<	simnfo->box_x = the_globals->getBoxX();
504	<
505	<	if( !the_globals->haveBoxY() ){
506	<	sprintf( painCave.errMsg,
507	<	"SimSetup error, no periodic BoxY size given.\n" );
508	<	painCave.isFatal = 1;
509	<	simError();
510	<	}
511	<	simnfo->box_y = the_globals->getBoxY();
512	<
513	<	if( !the_globals->haveBoxZ() ){
514	<	sprintf( painCave.errMsg,
515	<	"SimSetup error, no periodic BoxZ size given.\n" );
516	<	painCave.isFatal = 1;
517	<	simError();
518	<	}
519	<	simnfo->box_z = the_globals->getBoxZ();
520	<	}
521	<
522	<	#ifdef IS_MPI
523	<	strcpy( checkPointMsg, "Box size set up" );
524	<	MPIcheckPoint();
525	<	#endif // is_mpi
526	<
527	<
528	<	// initialize the arrays
529	<
530	<	the_ff->setSimInfo( simnfo );
531	<
532	<	makeMolecules();
533	<	simnfo->identArray = new int[simnfo->n_atoms];
534	<	for(i=0; i<simnfo->n_atoms; i++){
535	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
536	<	}
537	<
538	<	if (the_globals->getUseRF() ) {
539	<	simnfo->useReactionField = 1;
540	<
541	<	if( !the_globals->haveECR() ){
542	<	sprintf( painCave.errMsg,
543	<	"SimSetup Warning: using default value of 1/2 the smallest "
544	<	"box length for the electrostaticCutoffRadius.\n"
545	<	"I hope you have a very fast processor!\n");
546	<	painCave.isFatal = 0;
547	<	simError();
548	<	double smallest;
549	<	smallest = simnfo->box_x;
550	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
551	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
552	<	simnfo->ecr = 0.5 * smallest;
553	<	} else {
554	<	simnfo->ecr        = the_globals->getECR();
555	<	}
556	<
557	<	if( !the_globals->haveEST() ){
558	<	sprintf( painCave.errMsg,
559	<	"SimSetup Warning: using default value of 0.05 * the "
560	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
561	<	);
562	<	painCave.isFatal = 0;
563	<	simError();
564	<	simnfo->est = 0.05 * simnfo->ecr;
565	<	} else {
566	<	simnfo->est        = the_globals->getEST();
567	<	}
568	<
569	<	if(!the_globals->haveDielectric() ){
570	<	sprintf( painCave.errMsg,
571	<	"SimSetup Error: You are trying to use Reaction Field without"
572	<	"setting a dielectric constant!\n"
573	<	);
574	<	painCave.isFatal = 1;
575	<	simError();
576	<	}
577	<	simnfo->dielectric = the_globals->getDielectric();
578	<	} else {
579	<	if (usesDipoles) {
580	<
581	<	if( !the_globals->haveECR() ){
582	<	sprintf( painCave.errMsg,
583	<	"SimSetup Warning: using default value of 1/2 the smallest "
584	<	"box length for the electrostaticCutoffRadius.\n"
585	<	"I hope you have a very fast processor!\n");
586	<	painCave.isFatal = 0;
587	<	simError();
588	<	double smallest;
589	<	smallest = simnfo->box_x;
590	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
591	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
592	<	simnfo->ecr = 0.5 * smallest;
593	<	} else {
594	<	simnfo->ecr        = the_globals->getECR();
595	<	}
596	<
597	<	if( !the_globals->haveEST() ){
598	<	sprintf( painCave.errMsg,
599	<	"SimSetup Warning: using default value of 5%% of the "
600	<	"electrostaticCutoffRadius for the "
601	<	"electrostaticSkinThickness\n"
602	<	);
603	<	painCave.isFatal = 0;
604	<	simError();
605	<	simnfo->est = 0.05 * simnfo->ecr;
606	<	} else {
607	<	simnfo->est        = the_globals->getEST();
608	<	}
609	<	}
610	<	}
611	<
612	<	#ifdef IS_MPI
613	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
614	<	MPIcheckPoint();
615	<	#endif // is_mpi
616	<
617	<	if( the_globals->haveInitialConfig() ){
618	<
619	<	InitializeFromFile* fileInit;
620	<	#ifdef IS_MPI // is_mpi
621	<	if( worldRank == 0 ){
622	<	#endif //is_mpi
623	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
624	<	#ifdef IS_MPI
625	<	}else fileInit = new InitializeFromFile( NULL );
626	<	#endif
627	<	fileInit->read_xyz( simnfo ); // default velocities on
628	<
629	<	delete fileInit;
630	<	}
631	<	else{
632	<
633	<	#ifdef IS_MPI
634	<
635	<	// no init from bass
636	<
637	<	sprintf( painCave.errMsg,
638	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
639	<	painCave.isFatal;
640	<	simError();
641	<
642	<	#else
643	<
644	<	initFromBass();
645	<
646	<
647	<	#endif
648	<	}
649	<
650	<	#ifdef IS_MPI
651	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
652	<	MPIcheckPoint();
653	<	#endif // is_mpi
654	<
655	<
123	>	makeOutNames();
124
657	–
658	–
659	–
660	–
661	–	#ifdef IS_MPI
662	–	if( worldRank == 0 ){
663	–	#endif // is_mpi
664	–
665	–	if( the_globals->haveFinalConfig() ){
666	–	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
667	–	}
668	–	else{
669	–	strcpy( simnfo->finalName, inFileName );
670	–	char* endTest;
671	–	int nameLength = strlen( simnfo->finalName );
672	–	endTest = &(simnfo->finalName[nameLength - 5]);
673	–	if( !strcmp( endTest, ".bass" ) ){
674	–	strcpy( endTest, ".eor" );
675	–	}
676	–	else if( !strcmp( endTest, ".BASS" ) ){
677	–	strcpy( endTest, ".eor" );
678	–	}
679	–	else{
680	–	endTest = &(simnfo->finalName[nameLength - 4]);
681	–	if( !strcmp( endTest, ".bss" ) ){
682	–	strcpy( endTest, ".eor" );
683	–	}
684	–	else if( !strcmp( endTest, ".mdl" ) ){
685	–	strcpy( endTest, ".eor" );
686	–	}
687	–	else{
688	–	strcat( simnfo->finalName, ".eor" );
689	–	}
690	–	}
691	–	}
692	–
693	–	// make the sample and status out names
694	–
695	–	strcpy( simnfo->sampleName, inFileName );
696	–	char* endTest;
697	–	int nameLength = strlen( simnfo->sampleName );
698	–	endTest = &(simnfo->sampleName[nameLength - 5]);
699	–	if( !strcmp( endTest, ".bass" ) ){
700	–	strcpy( endTest, ".dump" );
701	–	}
702	–	else if( !strcmp( endTest, ".BASS" ) ){
703	–	strcpy( endTest, ".dump" );
704	–	}
705	–	else{
706	–	endTest = &(simnfo->sampleName[nameLength - 4]);
707	–	if( !strcmp( endTest, ".bss" ) ){
708	–	strcpy( endTest, ".dump" );
709	–	}
710	–	else if( !strcmp( endTest, ".mdl" ) ){
711	–	strcpy( endTest, ".dump" );
712	–	}
713	–	else{
714	–	strcat( simnfo->sampleName, ".dump" );
715	–	}
716	–	}
717	–
718	–	strcpy( simnfo->statusName, inFileName );
719	–	nameLength = strlen( simnfo->statusName );
720	–	endTest = &(simnfo->statusName[nameLength - 5]);
721	–	if( !strcmp( endTest, ".bass" ) ){
722	–	strcpy( endTest, ".stat" );
723	–	}
724	–	else if( !strcmp( endTest, ".BASS" ) ){
725	–	strcpy( endTest, ".stat" );
726	–	}
727	–	else{
728	–	endTest = &(simnfo->statusName[nameLength - 4]);
729	–	if( !strcmp( endTest, ".bss" ) ){
730	–	strcpy( endTest, ".stat" );
731	–	}
732	–	else if( !strcmp( endTest, ".mdl" ) ){
733	–	strcpy( endTest, ".stat" );
734	–	}
735	–	else{
736	–	strcat( simnfo->statusName, ".stat" );
737	–	}
738	–	}
739	–
740	–	#ifdef IS_MPI
741	–	}
742	–	#endif // is_mpi
743	–
744	–	// set the status, sample, and themal kick times
745	–
746	–	if( the_globals->haveSampleTime() ){
747	–	simnfo->sampleTime = the_globals->getSampleTime();
748	–	simnfo->statusTime = simnfo->sampleTime;
749	–	simnfo->thermalTime = simnfo->sampleTime;
750	–	}
751	–	else{
752	–	simnfo->sampleTime = the_globals->getRunTime();
753	–	simnfo->statusTime = simnfo->sampleTime;
754	–	simnfo->thermalTime = simnfo->sampleTime;
755	–	}
756	–
757	–	if( the_globals->haveStatusTime() ){
758	–	simnfo->statusTime = the_globals->getStatusTime();
759	–	}
760	–
761	–	if( the_globals->haveThermalTime() ){
762	–	simnfo->thermalTime = the_globals->getThermalTime();
763	–	}
764	–
765	–	// check for the temperature set flag
766	–
767	–	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
768	–
769	–
125		// make the integrator
126
127	+	makeIntegrator();
128
773	–	NVT* myNVT = NULL;
774	–	switch( ensembleCase ){
775	–
776	–	case NVE_ENS:
777	–	new NVE( simnfo, the_ff );
778	–	break;
779	–
780	–	case NVT_ENS:
781	–	myNVT = new NVT( simnfo, the_ff );
782	–	myNVT->setTargetTemp(the_globals->getTargetTemp());
783	–
784	–	if (the_globals->haveTauThermostat())
785	–	myNVT->setTauThermostat(the_globals->getTauThermostat());
786	–	else if (the_globals->haveQmass())
787	–	myNVT->setQmass(the_globals->getQmass());
788	–	else {
789	–	sprintf( painCave.errMsg,
790	–	"SimSetup error: If you use the NVT\n"
791	–	"    ensemble, you must set either tauThermostat or qMass.\n"
792	–	"    Neither of these was found in the BASS file.\n");
793	–	painCave.isFatal = 1;
794	–	simError();
795	–	}
796	–	break;
797	–
798	–	default:
799	–	sprintf( painCave.errMsg,
800	–	"SimSetup Error. Unrecognized ensemble in case statement.\n");
801	–	painCave.isFatal = 1;
802	–	simError();
803	–	}
804	–
805	–
129		#ifdef IS_MPI
130		mpiSim->mpiRefresh();
131		#endif
132
133		// initialize the Fortran
134
135	+	initFortran();
136
813	–	simnfo->refreshSim();
814	–
815	–	if( !strcmp( simnfo->mixingRule, "standard") ){
816	–	the_ff->initForceField( LB_MIXING_RULE );
817	–	}
818	–	else if( !strcmp( simnfo->mixingRule, "explicit") ){
819	–	the_ff->initForceField( EXPLICIT_MIXING_RULE );
820	–	}
821	–	else{
822	–	sprintf( painCave.errMsg,
823	–	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
824	–	simnfo->mixingRule );
825	–	painCave.isFatal = 1;
826	–	simError();
827	–	}
137
138
830	–	#ifdef IS_MPI
831	–	strcpy( checkPointMsg,
832	–	"Successfully intialized the mixingRule for Fortran." );
833	–	MPIcheckPoint();
834	–	#endif // is_mpi
139		}
140
141
142		void SimSetup::makeMolecules( void ){
143
144		int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
145	<	molInit info;
145	>	molInit molInfo;
146		DirectionalAtom* dAtom;
147		LinkedAssign* extras;
148		LinkedAssign* current_extra;
#	Line 863 | Line 167 | void SimSetup::makeMolecules( void ){
167
168		atomOffset = 0;
169		excludeOffset = 0;
170	<	for(i=0; i<simnfo->n_mol; i++){
170	>	for(i=0; i<info->n_mol; i++){
171
172		stampID = the_molecules[i].getStampID();
173
174	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
175	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
176	<	info.nBends    = comp_stamps[stampID]->getNBends();
177	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
178	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
174	>	molInfo.nAtoms    = comp_stamps[stampID]->getNAtoms();
175	>	molInfo.nBonds    = comp_stamps[stampID]->getNBonds();
176	>	molInfo.nBends    = comp_stamps[stampID]->getNBends();
177	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
178	>	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
179
180	<	info.myAtoms = &the_atoms[atomOffset];
181	<	info.myExcludes = &the_excludes[excludeOffset];
182	<	info.myBonds = new Bond*[info.nBonds];
183	<	info.myBends = new Bend*[info.nBends];
184	<	info.myTorsions = new Torsion*[info.nTorsions];
180	>	molInfo.myAtoms = &the_atoms[atomOffset];
181	>	molInfo.myExcludes = &the_excludes[excludeOffset];
182	>	molInfo.myBonds = new Bond*[molInfo.nBonds];
183	>	molInfo.myBends = new Bend*[molInfo.nBends];
184	>	molInfo.myTorsions = new Torsion*[molInfo.nTorsions];
185
186	<	theBonds = new bond_pair[info.nBonds];
187	<	theBends = new bend_set[info.nBends];
188	<	theTorsions = new torsion_set[info.nTorsions];
186	>	theBonds = new bond_pair[molInfo.nBonds];
187	>	theBends = new bend_set[molInfo.nBends];
188	>	theTorsions = new torsion_set[molInfo.nTorsions];
189
190		// make the Atoms
191
192	<	for(j=0; j<info.nAtoms; j++){
192	>	for(j=0; j<molInfo.nAtoms; j++){
193
194		currentAtom = comp_stamps[stampID]->getAtom( j );
195		if( currentAtom->haveOrientation() ){
196
197		dAtom = new DirectionalAtom(j + atomOffset);
198	<	simnfo->n_oriented++;
199	<	info.myAtoms[j] = dAtom;
198	>	info->n_oriented++;
199	>	molInfo.myAtoms[j] = dAtom;
200
201		ux = currentAtom->getOrntX();
202		uy = currentAtom->getOrntY();
#	Line 910 | Line 214 | void SimSetup::makeMolecules( void ){
214		dAtom->setSUz( uz );
215		}
216		else{
217	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
217	>	molInfo.myAtoms[j] = new GeneralAtom(j + atomOffset);
218		}
219	<	info.myAtoms[j]->setType( currentAtom->getType() );
219	>	molInfo.myAtoms[j]->setType( currentAtom->getType() );
220
221		#ifdef IS_MPI
222
223	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
223	>	molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
224
225		#endif // is_mpi
226		}
227
228		// make the bonds
229	<	for(j=0; j<info.nBonds; j++){
229	>	for(j=0; j<molInfo.nBonds; j++){
230
231		currentBond = comp_stamps[stampID]->getBond( j );
232		theBonds[j].a = currentBond->getA() + atomOffset;
#	Line 949 | Line 253 | void SimSetup::makeMolecules( void ){
253		the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
254		#endif  //is_mpi
255		}
256	<	excludeOffset += info.nBonds;
256	>	excludeOffset += molInfo.nBonds;
257
258		//make the bends
259	<	for(j=0; j<info.nBends; j++){
259	>	for(j=0; j<molInfo.nBends; j++){
260
261		currentBend = comp_stamps[stampID]->getBend( j );
262		theBends[j].a = currentBend->getA() + atomOffset;
#	Line 1035 | Line 339 | void SimSetup::makeMolecules( void ){
339		the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
340		#endif  //is_mpi
341		}
342	<	excludeOffset += info.nBends;
342	>	excludeOffset += molInfo.nBends;
343
344	<	for(j=0; j<info.nTorsions; j++){
344	>	for(j=0; j<molInfo.nTorsions; j++){
345
346		currentTorsion = comp_stamps[stampID]->getTorsion( j );
347		theTorsions[j].a = currentTorsion->getA() + atomOffset;
#	Line 1065 | Line 369 | void SimSetup::makeMolecules( void ){
369		the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
370		#endif  //is_mpi
371		}
372	<	excludeOffset += info.nTorsions;
372	>	excludeOffset += molInfo.nTorsions;
373
374
375		// send the arrays off to the forceField for init.
376
377	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
378	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
379	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
380	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
377	>	the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms );
378	>	the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds );
379	>	the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends );
380	>	the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions );
381
382
383	<	the_molecules[i].initialize( info );
383	>	the_molecules[i].initialize( molInfo );
384
385
386	<	atomOffset += info.nAtoms;
386	>	atomOffset += molInfo.nAtoms;
387		delete[] theBonds;
388		delete[] theBends;
389		delete[] theTorsions;
#	Line 1115 | Line 419 | void SimSetup::initFromBass( void ){
419		have_extra =1;
420
421		n_cells = (int)temp3 - 1;
422	<	cellx = simnfo->box_x / temp3;
423	<	celly = simnfo->box_y / temp3;
424	<	cellz = simnfo->box_z / temp3;
422	>	cellx = info->boxL[0] / temp3;
423	>	celly = info->boxL[1] / temp3;
424	>	cellz = info->boxL[2] / temp3;
425		n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
426		temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
427		n_per_extra = (int)ceil( temp1 );
#	Line 1132 | Line 436 | void SimSetup::initFromBass( void ){
436		}
437		else{
438		n_cells = (int)temp3;
439	<	cellx = simnfo->box_x / temp3;
440	<	celly = simnfo->box_y / temp3;
441	<	cellz = simnfo->box_z / temp3;
439	>	cellx = info->boxL[0] / temp3;
440	>	celly = info->boxL[1] / temp3;
441	>	cellz = info->boxL[2] / temp3;
442		}
443
444		current_mol = 0;
#	Line 1214 | Line 518 | void SimSetup::initFromBass( void ){
518		}
519
520
521	<	for( i=0; i<simnfo->n_atoms; i++ ){
522	<	simnfo->atoms[i]->set_vx( 0.0 );
523	<	simnfo->atoms[i]->set_vy( 0.0 );
524	<	simnfo->atoms[i]->set_vz( 0.0 );
521	>	for( i=0; i<info->n_atoms; i++ ){
522	>	info->atoms[i]->set_vx( 0.0 );
523	>	info->atoms[i]->set_vy( 0.0 );
524	>	info->atoms[i]->set_vz( 0.0 );
525		}
526		}
527
#	Line 1276 | Line 580 | void SimSetup::makeElement( double x, double y, double
580
581		current_comp_mol = 0;
582		current_comp++;
583	+	}
584	+	}
585	+
586	+
587	+	void SimSetup::gatherInfo( void ){
588	+	int i,j,k;
589	+
590	+	ensembleCase = -1;
591	+	ffCase = -1;
592	+
593	+	// get the stamps and globals;
594	+	stamps = stamps;
595	+	globals = globals;
596	+
597	+	// set the easy ones first
598	+	info->target_temp = globals->getTargetTemp();
599	+	info->dt = globals->getDt();
600	+	info->run_time = globals->getRunTime();
601	+	n_components = globals->getNComponents();
602	+
603	+
604	+	// get the forceField
605	+
606	+	strcpy( force_field, globals->getForceField() );
607	+
608	+	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
609	+	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
610	+	else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM;
611	+	else{
612	+	sprintf( painCave.errMsg,
613	+	"SimSetup Error. Unrecognized force field -> %s\n",
614	+	force_field );
615	+	painCave.isFatal = 1;
616	+	simError();
617	+	}
618	+
619	+	// get the ensemble
620	+
621	+	strcpy( ensemble, globals->getEnsemble() );
622	+
623	+	if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
624	+	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
625	+	else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
626	+	ensembleCase = NPTi_ENS;
627	+	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
628	+	else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
629	+	else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
630	+
631	+	else if( !strcasecmp( ensemble, "NVEZCONS")) ensembleCase = NVEZCONS_ENS;
632	+	else if( !strcasecmp( ensemble, "NVTZCONS"))  ensembleCase = NVTZCONS_ENS;
633	+	else if( !strcasecmp( ensemble, "NPTiZCONS") || !strcasecmp( ensemble, "NPTZCONS"))
634	+	ensembleCase = NPTiZCONS_ENS;
635	+	else if( !strcasecmp( ensemble, "NPTfZCONS"))  ensembleCase = NPTfZCONS_ENS;
636	+	else if( !strcasecmp( ensemble, "NPTimZCONS"))  ensembleCase = NPTimZCONS_ENS;
637	+	else if( !strcasecmp( ensemble, "NPTfmZCONS"))  ensembleCase = NPTfmZCONS_ENS;
638	+
639	+	else{
640	+	sprintf( painCave.errMsg,
641	+	"SimSetup Warning. Unrecognized Ensemble -> %s, "
642	+	"reverting to NVE for this simulation.\n",
643	+	ensemble );
644	+	painCave.isFatal = 0;
645	+	simError();
646	+	strcpy( ensemble, "NVE" );
647	+	ensembleCase = NVE_ENS;
648	+	}
649	+	strcpy( info->ensemble, ensemble );
650	+
651	+	// get the mixing rule
652	+
653	+	strcpy( info->mixingRule, globals->getMixingRule() );
654	+	info->usePBC = globals->getPBC();
655	+
656	+
657	+	// get the components and calculate the tot_nMol and indvidual n_mol
658	+
659	+	the_components = globals->getComponents();
660	+	components_nmol = new int[n_components];
661	+
662	+
663	+	if( !globals->haveNMol() ){
664	+	// we don't have the total number of molecules, so we assume it is
665	+	// given in each component
666	+
667	+	tot_nmol = 0;
668	+	for( i=0; i<n_components; i++ ){
669	+
670	+	if( !the_components[i]->haveNMol() ){
671	+	// we have a problem
672	+	sprintf( painCave.errMsg,
673	+	"SimSetup Error. No global NMol or component NMol"
674	+	" given. Cannot calculate the number of atoms.\n" );
675	+	painCave.isFatal = 1;
676	+	simError();
677	+	}
678	+
679	+	tot_nmol += the_components[i]->getNMol();
680	+	components_nmol[i] = the_components[i]->getNMol();
681	+	}
682	+	}
683	+	else{
684	+	sprintf( painCave.errMsg,
685	+	"SimSetup error.\n"
686	+	"\tSorry, the ability to specify total"
687	+	" nMols and then give molfractions in the components\n"
688	+	"\tis not currently supported."
689	+	" Please give nMol in the components.\n" );
690	+	painCave.isFatal = 1;
691	+	simError();
692	+	}
693	+
694	+	// set the status, sample, and thermal kick times
695	+
696	+	if( globals->haveSampleTime() ){
697	+	info->sampleTime = globals->getSampleTime();
698	+	info->statusTime = info->sampleTime;
699	+	info->thermalTime = info->sampleTime;
700	+	}
701	+	else{
702	+	info->sampleTime = globals->getRunTime();
703	+	info->statusTime = info->sampleTime;
704	+	info->thermalTime = info->sampleTime;
705	+	}
706	+
707	+	if( globals->haveStatusTime() ){
708	+	info->statusTime = globals->getStatusTime();
709	+	}
710	+
711	+	if( globals->haveThermalTime() ){
712	+	info->thermalTime = globals->getThermalTime();
713	+	}
714	+
715	+	// check for the temperature set flag
716	+
717	+	if( globals->haveTempSet() ) info->setTemp = globals->getTempSet();
718	+
719	+	// get some of the tricky things that may still be in the globals
720	+
721	+	double boxVector[3];
722	+	if( globals->haveBox() ){
723	+	boxVector[0] = globals->getBox();
724	+	boxVector[1] = globals->getBox();
725	+	boxVector[2] = globals->getBox();
726	+
727	+	info->setBox( boxVector );
728	+	}
729	+	else if( globals->haveDensity() ){
730	+
731	+	double vol;
732	+	vol = (double)tot_nmol / globals->getDensity();
733	+	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
734	+	boxVector[1] = boxVector[0];
735	+	boxVector[2] = boxVector[0];
736	+
737	+	info->setBox( boxVector );
738	+	}
739	+	else{
740	+	if( !globals->haveBoxX() ){
741	+	sprintf( painCave.errMsg,
742	+	"SimSetup error, no periodic BoxX size given.\n" );
743	+	painCave.isFatal = 1;
744	+	simError();
745	+	}
746	+	boxVector[0] = globals->getBoxX();
747	+
748	+	if( !globals->haveBoxY() ){
749	+	sprintf( painCave.errMsg,
750	+	"SimSetup error, no periodic BoxY size given.\n" );
751	+	painCave.isFatal = 1;
752	+	simError();
753	+	}
754	+	boxVector[1] = globals->getBoxY();
755	+
756	+	if( !globals->haveBoxZ() ){
757	+	sprintf( painCave.errMsg,
758	+	"SimSetup error, no periodic BoxZ size given.\n" );
759	+	painCave.isFatal = 1;
760	+	simError();
761	+	}
762	+	boxVector[2] = globals->getBoxZ();
763	+
764	+	info->setBox( boxVector );
765	+	}
766	+
767	+
768	+
769	+	#ifdef IS_MPI
770	+	strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" );
771	+	MPIcheckPoint();
772	+	#endif // is_mpi
773	+
774	+	}
775	+
776	+
777	+	void SimSetup::finalInfoCheck( void ){
778	+	int index;
779	+	int usesDipoles;
780	+
781	+
782	+	// check electrostatic parameters
783	+
784	+	index = 0;
785	+	usesDipoles = 0;
786	+	while( (index < info->n_atoms) && !usesDipoles ){
787	+	usesDipoles = ((info->atoms)[index])->hasDipole();
788	+	index++;
789	+	}
790	+
791	+	#ifdef IS_MPI
792	+	int myUse = usesDipoles;
793	+	MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD );
794	+	#endif //is_mpi
795	+
796	+	double theEcr, theEst;
797	+
798	+	if (globals->getUseRF() ) {
799	+	info->useReactionField = 1;
800	+
801	+	if( !globals->haveECR() ){
802	+	sprintf( painCave.errMsg,
803	+	"SimSetup Warning: using default value of 1/2 the smallest "
804	+	"box length for the electrostaticCutoffRadius.\n"
805	+	"I hope you have a very fast processor!\n");
806	+	painCave.isFatal = 0;
807	+	simError();
808	+	double smallest;
809	+	smallest = info->boxL[0];
810	+	if (info->boxL[1] <= smallest) smallest = info->boxL[1];
811	+	if (info->boxL[2] <= smallest) smallest = info->boxL[2];
812	+	theEcr = 0.5 * smallest;
813	+	} else {
814	+	theEcr = globals->getECR();
815	+	}
816	+
817	+	if( !globals->haveEST() ){
818	+	sprintf( painCave.errMsg,
819	+	"SimSetup Warning: using default value of 0.05 * the "
820	+	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
821	+	);
822	+	painCave.isFatal = 0;
823	+	simError();
824	+	theEst = 0.05 * theEcr;
825	+	} else {
826	+	theEst= globals->getEST();
827	+	}
828	+
829	+	info->setEcr( theEcr, theEst );
830	+
831	+	if(!globals->haveDielectric() ){
832	+	sprintf( painCave.errMsg,
833	+	"SimSetup Error: You are trying to use Reaction Field without"
834	+	"setting a dielectric constant!\n"
835	+	);
836	+	painCave.isFatal = 1;
837	+	simError();
838	+	}
839	+	info->dielectric = globals->getDielectric();
840	+	}
841	+	else {
842	+	if (usesDipoles) {
843	+
844	+	if( !globals->haveECR() ){
845	+	sprintf( painCave.errMsg,
846	+	"SimSetup Warning: using default value of 1/2 the smallest "
847	+	"box length for the electrostaticCutoffRadius.\n"
848	+	"I hope you have a very fast processor!\n");
849	+	painCave.isFatal = 0;
850	+	simError();
851	+	double smallest;
852	+	smallest = info->boxL[0];
853	+	if (info->boxL[1] <= smallest) smallest = info->boxL[1];
854	+	if (info->boxL[2] <= smallest) smallest = info->boxL[2];
855	+	theEcr = 0.5 * smallest;
856	+	} else {
857	+	theEcr = globals->getECR();
858	+	}
859	+
860	+	if( !globals->haveEST() ){
861	+	sprintf( painCave.errMsg,
862	+	"SimSetup Warning: using default value of 0.05 * the "
863	+	"electrostaticCutoffRadius for the "
864	+	"electrostaticSkinThickness\n"
865	+	);
866	+	painCave.isFatal = 0;
867	+	simError();
868	+	theEst = 0.05 * theEcr;
869	+	} else {
870	+	theEst= globals->getEST();
871	+	}
872	+
873	+	info->setEcr( theEcr, theEst );
874	+	}
875	+	}
876	+
877	+	#ifdef IS_MPI
878	+	strcpy( checkPointMsg, "post processing checks out" );
879	+	MPIcheckPoint();
880	+	#endif // is_mpi
881	+
882	+	}
883	+
884	+	void SimSetup::initSystemCoords( void ){
885	+
886	+	if( globals->haveInitialConfig() ){
887	+
888	+	InitializeFromFile* fileInit;
889	+	#ifdef IS_MPI // is_mpi
890	+	if( worldRank == 0 ){
891	+	#endif //is_mpi
892	+	fileInit = new InitializeFromFile( globals->getInitialConfig() );
893	+	#ifdef IS_MPI
894	+	}else fileInit = new InitializeFromFile( NULL );
895	+	#endif
896	+	fileInit->readInit( info ); // default velocities on
897	+
898	+	delete fileInit;
899	+	}
900	+	else{
901	+
902	+	#ifdef IS_MPI
903	+
904	+	// no init from bass
905	+
906	+	sprintf( painCave.errMsg,
907	+	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
908	+	painCave.isFatal;
909	+	simError();
910	+
911	+	#else
912	+
913	+	initFromBass();
914	+
915	+
916	+	#endif
917	+	}
918	+
919	+	#ifdef IS_MPI
920	+	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
921	+	MPIcheckPoint();
922	+	#endif // is_mpi
923	+
924	+	}
925	+
926	+
927	+	void SimSetup::makeOutNames( void ){
928	+
929	+	#ifdef IS_MPI
930	+	if( worldRank == 0 ){
931	+	#endif // is_mpi
932	+
933	+	if( globals->haveFinalConfig() ){
934	+	strcpy( info->finalName, globals->getFinalConfig() );
935	+	}
936	+	else{
937	+	strcpy( info->finalName, inFileName );
938	+	char* endTest;
939	+	int nameLength = strlen( info->finalName );
940	+	endTest = &(info->finalName[nameLength - 5]);
941	+	if( !strcmp( endTest, ".bass" ) ){
942	+	strcpy( endTest, ".eor" );
943	+	}
944	+	else if( !strcmp( endTest, ".BASS" ) ){
945	+	strcpy( endTest, ".eor" );
946	+	}
947	+	else{
948	+	endTest = &(info->finalName[nameLength - 4]);
949	+	if( !strcmp( endTest, ".bss" ) ){
950	+	strcpy( endTest, ".eor" );
951	+	}
952	+	else if( !strcmp( endTest, ".mdl" ) ){
953	+	strcpy( endTest, ".eor" );
954	+	}
955	+	else{
956	+	strcat( info->finalName, ".eor" );
957	+	}
958	+	}
959	+	}
960	+
961	+	// make the sample and status out names
962	+
963	+	strcpy( info->sampleName, inFileName );
964	+	char* endTest;
965	+	int nameLength = strlen( info->sampleName );
966	+	endTest = &(info->sampleName[nameLength - 5]);
967	+	if( !strcmp( endTest, ".bass" ) ){
968	+	strcpy( endTest, ".dump" );
969	+	}
970	+	else if( !strcmp( endTest, ".BASS" ) ){
971	+	strcpy( endTest, ".dump" );
972	+	}
973	+	else{
974	+	endTest = &(info->sampleName[nameLength - 4]);
975	+	if( !strcmp( endTest, ".bss" ) ){
976	+	strcpy( endTest, ".dump" );
977	+	}
978	+	else if( !strcmp( endTest, ".mdl" ) ){
979	+	strcpy( endTest, ".dump" );
980	+	}
981	+	else{
982	+	strcat( info->sampleName, ".dump" );
983	+	}
984	+	}
985	+
986	+	strcpy( info->statusName, inFileName );
987	+	nameLength = strlen( info->statusName );
988	+	endTest = &(info->statusName[nameLength - 5]);
989	+	if( !strcmp( endTest, ".bass" ) ){
990	+	strcpy( endTest, ".stat" );
991	+	}
992	+	else if( !strcmp( endTest, ".BASS" ) ){
993	+	strcpy( endTest, ".stat" );
994	+	}
995	+	else{
996	+	endTest = &(info->statusName[nameLength - 4]);
997	+	if( !strcmp( endTest, ".bss" ) ){
998	+	strcpy( endTest, ".stat" );
999	+	}
1000	+	else if( !strcmp( endTest, ".mdl" ) ){
1001	+	strcpy( endTest, ".stat" );
1002	+	}
1003	+	else{
1004	+	strcat( info->statusName, ".stat" );
1005	+	}
1006	+	}
1007	+
1008	+	#ifdef IS_MPI
1009	+	}
1010	+	#endif // is_mpi
1011	+
1012	+	}
1013	+
1014	+
1015	+	void SimSetup::sysObjectsCreation( void ){
1016	+
1017	+	int i;
1018	+
1019	+	// create the forceField
1020	+
1021	+	createFF();
1022	+
1023	+	// extract componentList
1024	+
1025	+	compList();
1026	+
1027	+	// calc the number of atoms, bond, bends, and torsions
1028	+
1029	+	calcSysValues();
1030	+
1031	+	#ifdef IS_MPI
1032	+	// divide the molecules among the processors
1033	+
1034	+	mpiMolDivide();
1035	+	#endif //is_mpi
1036	+
1037	+	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1038	+
1039	+	makeSysArrays();
1040	+
1041	+	// make and initialize the molecules (all but atomic coordinates)
1042	+
1043	+	makeMolecules();
1044	+	info->identArray = new int[info->n_atoms];
1045	+	for(i=0; i<info->n_atoms; i++){
1046	+	info->identArray[i] = the_atoms[i]->getIdent();
1047	+	}
1048	+
1049	+
1050	+
1051	+	}
1052	+
1053	+
1054	+	void SimSetup::createFF( void ){
1055	+
1056	+	switch( ffCase ){
1057	+
1058	+	case FF_DUFF:
1059	+	the_ff = new DUFF();
1060	+	break;
1061	+
1062	+	case FF_LJ:
1063	+	the_ff = new LJFF();
1064	+	break;
1065	+
1066	+	case FF_EAM:
1067	+	the_ff = new EAM_FF();
1068	+	break;
1069	+
1070	+	default:
1071	+	sprintf( painCave.errMsg,
1072	+	"SimSetup Error. Unrecognized force field in case statement.\n");
1073	+	painCave.isFatal = 1;
1074	+	simError();
1075	+	}
1076	+
1077	+	#ifdef IS_MPI
1078	+	strcpy( checkPointMsg, "ForceField creation successful" );
1079	+	MPIcheckPoint();
1080	+	#endif // is_mpi
1081	+
1082	+	}
1083	+
1084	+
1085	+	void SimSetup::compList( void ){
1086	+
1087	+	int i;
1088	+
1089	+	comp_stamps = new MoleculeStamp*[n_components];
1090	+
1091	+	// make an array of molecule stamps that match the components used.
1092	+	// also extract the used stamps out into a separate linked list
1093	+
1094	+	info->nComponents = n_components;
1095	+	info->componentsNmol = components_nmol;
1096	+	info->compStamps = comp_stamps;
1097	+	info->headStamp = new LinkedMolStamp();
1098	+
1099	+	char* id;
1100	+	LinkedMolStamp* headStamp = info->headStamp;
1101	+	LinkedMolStamp* currentStamp = NULL;
1102	+	for( i=0; i<n_components; i++ ){
1103	+
1104	+	id = the_components[i]->getType();
1105	+	comp_stamps[i] = NULL;
1106	+
1107	+	// check to make sure the component isn't already in the list
1108	+
1109	+	comp_stamps[i] = headStamp->match( id );
1110	+	if( comp_stamps[i] == NULL ){
1111	+
1112	+	// extract the component from the list;
1113	+
1114	+	currentStamp = stamps->extractMolStamp( id );
1115	+	if( currentStamp == NULL ){
1116	+	sprintf( painCave.errMsg,
1117	+	"SimSetup error: Component \"%s\" was not found in the "
1118	+	"list of declared molecules\n",
1119	+	id );
1120	+	painCave.isFatal = 1;
1121	+	simError();
1122	+	}
1123	+
1124	+	headStamp->add( currentStamp );
1125	+	comp_stamps[i] = headStamp->match( id );
1126	+	}
1127	+	}
1128	+
1129	+	#ifdef IS_MPI
1130	+	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
1131	+	MPIcheckPoint();
1132	+	#endif // is_mpi
1133	+
1134	+
1135	+	}
1136	+
1137	+	void SimSetup::calcSysValues( void ){
1138	+	int i, j, k;
1139	+
1140	+
1141	+	tot_atoms = 0;
1142	+	tot_bonds = 0;
1143	+	tot_bends = 0;
1144	+	tot_torsions = 0;
1145	+	for( i=0; i<n_components; i++ ){
1146	+
1147	+	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
1148	+	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
1149	+	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
1150	+	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1151	+	}
1152	+
1153	+	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1154	+
1155	+	info->n_atoms = tot_atoms;
1156	+	info->n_bonds = tot_bonds;
1157	+	info->n_bends = tot_bends;
1158	+	info->n_torsions = tot_torsions;
1159	+	info->n_SRI = tot_SRI;
1160	+	info->n_mol = tot_nmol;
1161	+
1162	+	info->molMembershipArray = new int[tot_atoms];
1163	+	}
1164	+
1165	+
1166	+	#ifdef IS_MPI
1167	+
1168	+	void SimSetup::mpiMolDivide( void ){
1169	+
1170	+	int i, j, k;
1171	+	int localMol, allMol;
1172	+	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1173	+
1174	+	mpiSim = new mpiSimulation( info );
1175	+
1176	+	globalIndex = mpiSim->divideLabor();
1177	+
1178	+	// set up the local variables
1179	+
1180	+	mol2proc = mpiSim->getMolToProcMap();
1181	+	molCompType = mpiSim->getMolComponentType();
1182	+
1183	+	allMol = 0;
1184	+	localMol = 0;
1185	+	local_atoms = 0;
1186	+	local_bonds = 0;
1187	+	local_bends = 0;
1188	+	local_torsions = 0;
1189	+	globalAtomIndex = 0;
1190	+
1191	+
1192	+	for( i=0; i<n_components; i++ ){
1193	+
1194	+	for( j=0; j<components_nmol[i]; j++ ){
1195	+
1196	+	if( mol2proc[allMol] == worldRank ){
1197	+
1198	+	local_atoms +=    comp_stamps[i]->getNAtoms();
1199	+	local_bonds +=    comp_stamps[i]->getNBonds();
1200	+	local_bends +=    comp_stamps[i]->getNBends();
1201	+	local_torsions += comp_stamps[i]->getNTorsions();
1202	+	localMol++;
1203	+	}
1204	+	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1205	+	info->molMembershipArray[globalAtomIndex] = allMol;
1206	+	globalAtomIndex++;
1207	+	}
1208	+
1209	+	allMol++;
1210	+	}
1211	+	}
1212	+	local_SRI = local_bonds + local_bends + local_torsions;
1213	+
1214	+	info->n_atoms = mpiSim->getMyNlocal();
1215	+
1216	+	if( local_atoms != info->n_atoms ){
1217	+	sprintf( painCave.errMsg,
1218	+	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1219	+	" localAtom (%d) are not equal.\n",
1220	+	info->n_atoms,
1221	+	local_atoms );
1222	+	painCave.isFatal = 1;
1223	+	simError();
1224	+	}
1225	+
1226	+	info->n_bonds = local_bonds;
1227	+	info->n_bends = local_bends;
1228	+	info->n_torsions = local_torsions;
1229	+	info->n_SRI = local_SRI;
1230	+	info->n_mol = localMol;
1231	+
1232	+	strcpy( checkPointMsg, "Passed nlocal consistency check." );
1233	+	MPIcheckPoint();
1234	+	}
1235	+
1236	+	#endif // is_mpi
1237	+
1238	+
1239	+	void SimSetup::makeSysArrays( void ){
1240	+	int i, j, k;
1241	+
1242	+
1243	+	// create the atom and short range interaction arrays
1244	+
1245	+	Atom::createArrays(info->n_atoms);
1246	+	the_atoms = new Atom*[info->n_atoms];
1247	+	the_molecules = new Molecule[info->n_mol];
1248	+	int molIndex;
1249	+
1250	+	// initialize the molecule's stampID's
1251	+
1252	+	#ifdef IS_MPI
1253	+
1254	+
1255	+	molIndex = 0;
1256	+	for(i=0; i<mpiSim->getTotNmol(); i++){
1257	+
1258	+	if(mol2proc[i] == worldRank ){
1259	+	the_molecules[molIndex].setStampID( molCompType[i] );
1260	+	the_molecules[molIndex].setMyIndex( molIndex );
1261	+	the_molecules[molIndex].setGlobalIndex( i );
1262	+	molIndex++;
1263	+	}
1264		}
1265	+
1266	+	#else // is_mpi
1267	+
1268	+	molIndex = 0;
1269	+	globalAtomIndex = 0;
1270	+	for(i=0; i<n_components; i++){
1271	+	for(j=0; j<components_nmol[i]; j++ ){
1272	+	the_molecules[molIndex].setStampID( i );
1273	+	the_molecules[molIndex].setMyIndex( molIndex );
1274	+	the_molecules[molIndex].setGlobalIndex( molIndex );
1275	+	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1276	+	info->molMembershipArray[globalAtomIndex] = molIndex;
1277	+	globalAtomIndex++;
1278	+	}
1279	+	molIndex++;
1280	+	}
1281	+	}
1282	+
1283	+
1284	+	#endif // is_mpi
1285	+
1286	+
1287	+	if( info->n_SRI ){
1288	+
1289	+	Exclude::createArray(info->n_SRI);
1290	+	the_excludes = new Exclude*[info->n_SRI];
1291	+	for( int ex=0; ex<info->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
1292	+	info->globalExcludes = new int;
1293	+	info->n_exclude = info->n_SRI;
1294	+	}
1295	+	else{
1296	+
1297	+	Exclude::createArray( 1 );
1298	+	the_excludes = new Exclude*;
1299	+	the_excludes[0] = new Exclude(0);
1300	+	the_excludes[0]->setPair( 0,0 );
1301	+	info->globalExcludes = new int;
1302	+	info->globalExcludes[0] = 0;
1303	+	info->n_exclude = 0;
1304	+	}
1305	+
1306	+	// set the arrays into the SimInfo object
1307	+
1308	+	info->atoms = the_atoms;
1309	+	info->molecules = the_molecules;
1310	+	info->nGlobalExcludes = 0;
1311	+	info->excludes = the_excludes;
1312	+
1313	+	the_ff->setSimInfo( info );
1314	+
1315		}
1316	+
1317	+	void SimSetup::makeIntegrator( void ){
1318	+
1319	+	NVT<RealIntegrator>*  myNVT = NULL;
1320	+	NPTi<RealIntegrator>* myNPTi = NULL;
1321	+	NPTf<RealIntegrator>* myNPTf = NULL;
1322	+	NPTim<RealIntegrator>* myNPTim = NULL;
1323	+	NPTfm<RealIntegrator>* myNPTfm = NULL;
1324	+	ZConstraint<NVE<RealIntegrator> >* myNVEZCons = NULL;
1325	+	ZConstraint<NVT<RealIntegrator> >* myNVTZCons = NULL;
1326	+	ZConstraint<NPTi<RealIntegrator> >* myNPTiZCons = NULL;
1327	+	ZConstraint<NPTf<RealIntegrator> >* myNPTfZCons = NULL;
1328	+	ZConstraint<NPTim<RealIntegrator> >* myNPTimZCons = NULL;
1329	+	ZConstraint<NPTfm<RealIntegrator> >* myNPTfmZCons = NULL;
1330	+
1331	+	switch( ensembleCase ){
1332	+
1333	+	case NVE_ENS:
1334	+	new NVE<RealIntegrator>( info, the_ff );
1335	+	break;
1336	+
1337	+	case NVT_ENS:
1338	+	myNVT = new NVT<RealIntegrator>( info, the_ff );
1339	+	myNVT->setTargetTemp(globals->getTargetTemp());
1340	+
1341	+	if (globals->haveTauThermostat())
1342	+	myNVT->setTauThermostat(globals->getTauThermostat());
1343	+
1344	+	else {
1345	+	sprintf( painCave.errMsg,
1346	+	"SimSetup error: If you use the NVT\n"
1347	+	"    ensemble, you must set tauThermostat.\n");
1348	+	painCave.isFatal = 1;
1349	+	simError();
1350	+	}
1351	+	break;
1352	+
1353	+	case NPTi_ENS:
1354	+	myNPTi = new NPTi<RealIntegrator>( info, the_ff );
1355	+	myNPTi->setTargetTemp( globals->getTargetTemp() );
1356	+
1357	+	if (globals->haveTargetPressure())
1358	+	myNPTi->setTargetPressure(globals->getTargetPressure());
1359	+	else {
1360	+	sprintf( painCave.errMsg,
1361	+	"SimSetup error: If you use a constant pressure\n"
1362	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1363	+	painCave.isFatal = 1;
1364	+	simError();
1365	+	}
1366	+
1367	+	if( globals->haveTauThermostat() )
1368	+	myNPTi->setTauThermostat( globals->getTauThermostat() );
1369	+	else{
1370	+	sprintf( painCave.errMsg,
1371	+	"SimSetup error: If you use an NPT\n"
1372	+	"    ensemble, you must set tauThermostat.\n");
1373	+	painCave.isFatal = 1;
1374	+	simError();
1375	+	}
1376	+
1377	+	if( globals->haveTauBarostat() )
1378	+	myNPTi->setTauBarostat( globals->getTauBarostat() );
1379	+	else{
1380	+	sprintf( painCave.errMsg,
1381	+	"SimSetup error: If you use an NPT\n"
1382	+	"    ensemble, you must set tauBarostat.\n");
1383	+	painCave.isFatal = 1;
1384	+	simError();
1385	+	}
1386	+	break;
1387	+
1388	+	case NPTf_ENS:
1389	+	myNPTf = new NPTf<RealIntegrator>( info, the_ff );
1390	+	myNPTf->setTargetTemp( globals->getTargetTemp());
1391	+
1392	+	if (globals->haveTargetPressure())
1393	+	myNPTf->setTargetPressure(globals->getTargetPressure());
1394	+	else {
1395	+	sprintf( painCave.errMsg,
1396	+	"SimSetup error: If you use a constant pressure\n"
1397	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1398	+	painCave.isFatal = 1;
1399	+	simError();
1400	+	}
1401	+
1402	+	if( globals->haveTauThermostat() )
1403	+	myNPTf->setTauThermostat( globals->getTauThermostat() );
1404	+	else{
1405	+	sprintf( painCave.errMsg,
1406	+	"SimSetup error: If you use an NPT\n"
1407	+	"    ensemble, you must set tauThermostat.\n");
1408	+	painCave.isFatal = 1;
1409	+	simError();
1410	+	}
1411	+
1412	+	if( globals->haveTauBarostat() )
1413	+	myNPTf->setTauBarostat( globals->getTauBarostat() );
1414	+	else{
1415	+	sprintf( painCave.errMsg,
1416	+	"SimSetup error: If you use an NPT\n"
1417	+	"    ensemble, you must set tauBarostat.\n");
1418	+	painCave.isFatal = 1;
1419	+	simError();
1420	+	}
1421	+	break;
1422	+
1423	+	case NPTim_ENS:
1424	+	myNPTim = new NPTim<RealIntegrator>( info, the_ff );
1425	+	myNPTim->setTargetTemp( globals->getTargetTemp());
1426	+
1427	+	if (globals->haveTargetPressure())
1428	+	myNPTim->setTargetPressure(globals->getTargetPressure());
1429	+	else {
1430	+	sprintf( painCave.errMsg,
1431	+	"SimSetup error: If you use a constant pressure\n"
1432	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1433	+	painCave.isFatal = 1;
1434	+	simError();
1435	+	}
1436	+
1437	+	if( globals->haveTauThermostat() )
1438	+	myNPTim->setTauThermostat( globals->getTauThermostat() );
1439	+	else{
1440	+	sprintf( painCave.errMsg,
1441	+	"SimSetup error: If you use an NPT\n"
1442	+	"    ensemble, you must set tauThermostat.\n");
1443	+	painCave.isFatal = 1;
1444	+	simError();
1445	+	}
1446	+
1447	+	if( globals->haveTauBarostat() )
1448	+	myNPTim->setTauBarostat( globals->getTauBarostat() );
1449	+	else{
1450	+	sprintf( painCave.errMsg,
1451	+	"SimSetup error: If you use an NPT\n"
1452	+	"    ensemble, you must set tauBarostat.\n");
1453	+	painCave.isFatal = 1;
1454	+	simError();
1455	+	}
1456	+	break;
1457	+
1458	+	case NPTfm_ENS:
1459	+	myNPTfm = new NPTfm<RealIntegrator>( info, the_ff );
1460	+	myNPTfm->setTargetTemp( globals->getTargetTemp());
1461	+
1462	+	if (globals->haveTargetPressure())
1463	+	myNPTfm->setTargetPressure(globals->getTargetPressure());
1464	+	else {
1465	+	sprintf( painCave.errMsg,
1466	+	"SimSetup error: If you use a constant pressure\n"
1467	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1468	+	painCave.isFatal = 1;
1469	+	simError();
1470	+	}
1471	+
1472	+	if( globals->haveTauThermostat() )
1473	+	myNPTfm->setTauThermostat( globals->getTauThermostat() );
1474	+	else{
1475	+	sprintf( painCave.errMsg,
1476	+	"SimSetup error: If you use an NPT\n"
1477	+	"    ensemble, you must set tauThermostat.\n");
1478	+	painCave.isFatal = 1;
1479	+	simError();
1480	+	}
1481	+
1482	+	if( globals->haveTauBarostat() )
1483	+	myNPTfm->setTauBarostat( globals->getTauBarostat() );
1484	+	else{
1485	+	sprintf( painCave.errMsg,
1486	+	"SimSetup error: If you use an NPT\n"
1487	+	"    ensemble, you must set tauBarostat.\n");
1488	+	painCave.isFatal = 1;
1489	+	simError();
1490	+	}
1491	+	break;
1492	+
1493	+	case NVEZCONS_ENS:
1494	+
1495	+
1496	+	//setup index of z-constraint molecules, z-constraint sampel time
1497	+	//and z-constraint force output name. These parameter should be known
1498	+	//before constructing the z-constraint integrator
1499	+	setupZConstraint();
1500	+
1501	+	myNVEZCons = new ZConstraint<NVE<RealIntegrator> >( info, the_ff );
1502	+
1503	+	break;
1504	+
1505	+
1506	+	case NVTZCONS_ENS:
1507	+
1508	+	setupZConstraint();
1509	+
1510	+	myNVTZCons = new ZConstraint<NVT<RealIntegrator> >( info, the_ff );
1511	+	myNVTZCons->setTargetTemp(globals->getTargetTemp());
1512	+
1513	+	if (globals->haveTauThermostat())
1514	+	myNVTZCons->setTauThermostat(globals->getTauThermostat());
1515	+
1516	+	else {
1517	+	sprintf( painCave.errMsg,
1518	+	"SimSetup error: If you use the NVT\n"
1519	+	"    ensemble, you must set tauThermostat.\n");
1520	+	painCave.isFatal = 1;
1521	+	simError();
1522	+	}
1523	+	break;
1524	+
1525	+	case NPTiZCONS_ENS:
1526	+
1527	+	setupZConstraint();
1528	+
1529	+	myNPTiZCons = new ZConstraint<NPTi<RealIntegrator> >( info, the_ff );
1530	+	myNPTiZCons->setTargetTemp( globals->getTargetTemp() );
1531	+
1532	+	if (globals->haveTargetPressure())
1533	+	myNPTiZCons->setTargetPressure(globals->getTargetPressure());
1534	+	else {
1535	+	sprintf( painCave.errMsg,
1536	+	"SimSetup error: If you use a constant pressure\n"
1537	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1538	+	painCave.isFatal = 1;
1539	+	simError();
1540	+	}
1541	+
1542	+	if( globals->haveTauThermostat() )
1543	+	myNPTiZCons->setTauThermostat( globals->getTauThermostat() );
1544	+	else{
1545	+	sprintf( painCave.errMsg,
1546	+	"SimSetup error: If you use an NPT\n"
1547	+	"    ensemble, you must set tauThermostat.\n");
1548	+	painCave.isFatal = 1;
1549	+	simError();
1550	+	}
1551	+
1552	+	if( globals->haveTauBarostat() )
1553	+	myNPTiZCons->setTauBarostat( globals->getTauBarostat() );
1554	+	else{
1555	+	sprintf( painCave.errMsg,
1556	+	"SimSetup error: If you use an NPT\n"
1557	+	"    ensemble, you must set tauBarostat.\n");
1558	+	painCave.isFatal = 1;
1559	+	simError();
1560	+	}
1561	+
1562	+	break;
1563	+
1564	+	case NPTfZCONS_ENS:
1565	+
1566	+	setupZConstraint();
1567	+
1568	+	myNPTfZCons = new ZConstraint<NPTf<RealIntegrator> >( info, the_ff );
1569	+	myNPTfZCons->setTargetTemp( globals->getTargetTemp());
1570	+
1571	+	if (globals->haveTargetPressure())
1572	+	myNPTfZCons->setTargetPressure(globals->getTargetPressure());
1573	+	else {
1574	+	sprintf( painCave.errMsg,
1575	+	"SimSetup error: If you use a constant pressure\n"
1576	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1577	+	painCave.isFatal = 1;
1578	+	simError();
1579	+	}
1580	+
1581	+	if( globals->haveTauThermostat() )
1582	+	myNPTfZCons->setTauThermostat( globals->getTauThermostat() );
1583	+	else{
1584	+	sprintf( painCave.errMsg,
1585	+	"SimSetup error: If you use an NPT\n"
1586	+	"    ensemble, you must set tauThermostat.\n");
1587	+	painCave.isFatal = 1;
1588	+	simError();
1589	+	}
1590	+
1591	+	if( globals->haveTauBarostat() )
1592	+	myNPTfZCons->setTauBarostat( globals->getTauBarostat() );
1593	+	else{
1594	+	sprintf( painCave.errMsg,
1595	+	"SimSetup error: If you use an NPT\n"
1596	+	"    ensemble, you must set tauBarostat.\n");
1597	+	painCave.isFatal = 1;
1598	+	simError();
1599	+	}
1600	+
1601	+	break;
1602	+
1603	+	case NPTimZCONS_ENS:
1604	+
1605	+	setupZConstraint();
1606	+
1607	+	myNPTimZCons = new ZConstraint<NPTim<RealIntegrator> >( info, the_ff );
1608	+	myNPTimZCons->setTargetTemp( globals->getTargetTemp());
1609	+
1610	+	if (globals->haveTargetPressure())
1611	+	myNPTimZCons->setTargetPressure(globals->getTargetPressure());
1612	+	else {
1613	+	sprintf( painCave.errMsg,
1614	+	"SimSetup error: If you use a constant pressure\n"
1615	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1616	+	painCave.isFatal = 1;
1617	+	simError();
1618	+	}
1619	+
1620	+	if( globals->haveTauThermostat() )
1621	+	myNPTimZCons->setTauThermostat( globals->getTauThermostat() );
1622	+	else{
1623	+	sprintf( painCave.errMsg,
1624	+	"SimSetup error: If you use an NPT\n"
1625	+	"    ensemble, you must set tauThermostat.\n");
1626	+	painCave.isFatal = 1;
1627	+	simError();
1628	+	}
1629	+
1630	+	if( globals->haveTauBarostat() )
1631	+	myNPTimZCons->setTauBarostat( globals->getTauBarostat() );
1632	+	else{
1633	+	sprintf( painCave.errMsg,
1634	+	"SimSetup error: If you use an NPT\n"
1635	+	"    ensemble, you must set tauBarostat.\n");
1636	+	painCave.isFatal = 1;
1637	+	simError();
1638	+	}
1639	+
1640	+	break;
1641	+
1642	+	case NPTfmZCONS_ENS:
1643	+
1644	+	setupZConstraint();
1645	+
1646	+	myNPTfmZCons = new ZConstraint<NPTfm<RealIntegrator> >( info, the_ff );
1647	+	myNPTfmZCons->setTargetTemp( globals->getTargetTemp());
1648	+
1649	+	if (globals->haveTargetPressure())
1650	+	myNPTfmZCons->setTargetPressure(globals->getTargetPressure());
1651	+	else {
1652	+	sprintf( painCave.errMsg,
1653	+	"SimSetup error: If you use a constant pressure\n"
1654	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1655	+	painCave.isFatal = 1;
1656	+	simError();
1657	+	}
1658	+
1659	+	if( globals->haveTauThermostat() )
1660	+	myNPTfmZCons->setTauThermostat( globals->getTauThermostat() );
1661	+	else{
1662	+	sprintf( painCave.errMsg,
1663	+	"SimSetup error: If you use an NPT\n"
1664	+	"    ensemble, you must set tauThermostat.\n");
1665	+	painCave.isFatal = 1;
1666	+	simError();
1667	+	}
1668	+
1669	+	if( globals->haveTauBarostat() )
1670	+	myNPTfmZCons->setTauBarostat( globals->getTauBarostat() );
1671	+	else{
1672	+	sprintf( painCave.errMsg,
1673	+	"SimSetup error: If you use an NPT\n"
1674	+	"    ensemble, you must set tauBarostat.\n");
1675	+	painCave.isFatal = 1;
1676	+	simError();
1677	+	}
1678	+	break;
1679	+
1680	+
1681	+
1682	+	default:
1683	+	sprintf( painCave.errMsg,
1684	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1685	+	painCave.isFatal = 1;
1686	+	simError();
1687	+	}
1688	+
1689	+	}
1690	+
1691	+	void SimSetup::initFortran( void ){
1692	+
1693	+	info->refreshSim();
1694	+
1695	+	if( !strcmp( info->mixingRule, "standard") ){
1696	+	the_ff->initForceField( LB_MIXING_RULE );
1697	+	}
1698	+	else if( !strcmp( info->mixingRule, "explicit") ){
1699	+	the_ff->initForceField( EXPLICIT_MIXING_RULE );
1700	+	}
1701	+	else{
1702	+	sprintf( painCave.errMsg,
1703	+	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
1704	+	info->mixingRule );
1705	+	painCave.isFatal = 1;
1706	+	simError();
1707	+	}
1708	+
1709	+
1710	+	#ifdef IS_MPI
1711	+	strcpy( checkPointMsg,
1712	+	"Successfully intialized the mixingRule for Fortran." );
1713	+	MPIcheckPoint();
1714	+	#endif // is_mpi
1715	+
1716	+	}
1717	+
1718	+	void SimSetup::setupZConstraint()
1719	+	{
1720	+	if(globals->haveZConsTime()){
1721	+
1722	+	//add sample time of z-constraint  into SimInfo's property list
1723	+	DoubleData* zconsTimeProp = new DoubleData();
1724	+	zconsTimeProp->setID("zconstime");
1725	+	zconsTimeProp->setData(globals->getZConsTime());
1726	+	info->addProperty(zconsTimeProp);
1727	+	}
1728	+	else{
1729	+	sprintf( painCave.errMsg,
1730	+	"ZConstraint error: If you use an ZConstraint\n"
1731	+	" , you must set sample time.\n");
1732	+	painCave.isFatal = 1;
1733	+	simError();
1734	+	}
1735	+
1736	+	if(globals->haveIndexOfAllZConsMols()){
1737	+
1738	+	//add index of z-constraint molecules into SimInfo's property list
1739	+	vector<int> tempIndex = globals->getIndexOfAllZConsMols();
1740	+
1741	+	//sort the index
1742	+	sort(tempIndex.begin(), tempIndex.end());
1743	+
1744	+	IndexData* zconsIndex = new IndexData();
1745	+	zconsIndex->setID("zconsindex");
1746	+	zconsIndex->setIndexData(tempIndex);
1747	+	info->addProperty(zconsIndex);
1748	+	}
1749	+	else{
1750	+	sprintf( painCave.errMsg,
1751	+	"SimSetup error: If you use an ZConstraint\n"
1752	+	" , you must set index of z-constraint molecules.\n");
1753	+	painCave.isFatal = 1;
1754	+	simError();
1755	+
1756	+	}
1757	+
1758	+	//Determine the name of ouput file and add it into SimInfo's property list
1759	+	//Be careful, do not use inFileName, since it is a pointer which
1760	+	//point to a string at master node, and slave nodes do not contain that string
1761	+
1762	+	string zconsOutput(info->finalName);
1763	+
1764	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1765	+
1766	+	StringData* zconsFilename = new StringData();
1767	+	zconsFilename->setID("zconsfilename");
1768	+	zconsFilename->setData(zconsOutput);
1769	+
1770	+	info->addProperty(zconsFilename);
1771	+
1772	+	}

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