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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 414 by mmeineke, Wed Mar 26 22:02:36 2003 UTC vs.
Revision 660 by tim, Thu Jul 31 19:59:34 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 12 | Line 14 | SimSetup::SimSetup(){
14		#include "mpiSimulation.hpp"
15		#endif
16
17	+	// some defines for ensemble and Forcefield  cases
18	+
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 27 | 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 64 | Line 99 | void SimSetup::createSim( void ){
99
100		void SimSetup::createSim( void ){
101
102	<	MakeStamps *the_stamps;
68	<	Globals* the_globals;
69	<	int i, j;
70	<
71	<	// get the stamps and globals;
72	<	the_stamps = stamps;
73	<	the_globals = globals;
74	<
75	<	// set the easy ones first
76	<	simnfo->target_temp = the_globals->getTargetTemp();
77	<	simnfo->dt = the_globals->getDt();
78	<	simnfo->run_time = the_globals->getRunTime();
79	<
80	<	// get the ones we know are there, yet still may need some work.
81	<	n_components = the_globals->getNComponents();
82	<	strcpy( force_field, the_globals->getForceField() );
83	<	strcpy( ensemble, the_globals->getEnsemble() );
84	<	strcpy( simnfo->ensemble, ensemble );
85	<
86	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
87	<	simnfo->usePBC = the_globals->getPBC();
88	<
89	<
90	<
91	<	if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF();
92	<	else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF();
93	<	else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
94	<	else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
95	<	else{
96	<	sprintf( painCave.errMsg,
97	<	"SimSetup Error. Unrecognized force field -> %s\n",
98	<	force_field );
99	<	painCave.isFatal = 1;
100	<	simError();
101	<	}
102	<
103	<	#ifdef IS_MPI
104	<	strcpy( checkPointMsg, "ForceField creation successful" );
105	<	MPIcheckPoint();
106	<	#endif // is_mpi
107	<
102	>	int i, j, k, globalAtomIndex;
103
104	<
110	<	// get the components and calculate the tot_nMol and indvidual n_mol
111	<	the_components = the_globals->getComponents();
112	<	components_nmol = new int[n_components];
113	<	comp_stamps = new MoleculeStamp*[n_components];
114	<
115	<	if( !the_globals->haveNMol() ){
116	<	// we don't have the total number of molecules, so we assume it is
117	<	// given in each component
118	<
119	<	tot_nmol = 0;
120	<	for( i=0; i<n_components; i++ ){
121	<
122	<	if( !the_components[i]->haveNMol() ){
123	<	// we have a problem
124	<	sprintf( painCave.errMsg,
125	<	"SimSetup Error. No global NMol or component NMol"
126	<	" given. Cannot calculate the number of atoms.\n" );
127	<	painCave.isFatal = 1;
128	<	simError();
129	<	}
130	<
131	<	tot_nmol += the_components[i]->getNMol();
132	<	components_nmol[i] = the_components[i]->getNMol();
133	<	}
134	<	}
135	<	else{
136	<	sprintf( painCave.errMsg,
137	<	"SimSetup error.\n"
138	<	"\tSorry, the ability to specify total"
139	<	" nMols and then give molfractions in the components\n"
140	<	"\tis not currently supported."
141	<	" Please give nMol in the components.\n" );
142	<	painCave.isFatal = 1;
143	<	simError();
144	<
145	<
146	<	//     tot_nmol = the_globals->getNMol();
147	<
148	<	//   //we have the total number of molecules, now we check for molfractions
149	<	//     for( i=0; i<n_components; i++ ){
150	<
151	<	//       if( !the_components[i]->haveMolFraction() ){
152	<
153	<	//  if( !the_components[i]->haveNMol() ){
154	<	//    //we have a problem
155	<	//    std::cerr << "SimSetup error. Neither molFraction nor "
156	<	//              << " nMol was given in component
157	<
158	<	}
159	<
160	<	#ifdef IS_MPI
161	<	strcpy( checkPointMsg, "Have the number of components" );
162	<	MPIcheckPoint();
163	<	#endif // is_mpi
164	<
165	<	// make an array of molecule stamps that match the components used.
166	<	// also extract the used stamps out into a separate linked list
167	<
168	<	simnfo->nComponents = n_components;
169	<	simnfo->componentsNmol = components_nmol;
170	<	simnfo->compStamps = comp_stamps;
171	<	simnfo->headStamp = new LinkedMolStamp();
104	>	// gather all of the information from the Bass file
105
106	<	char* id;
174	<	LinkedMolStamp* headStamp = simnfo->headStamp;
175	<	LinkedMolStamp* currentStamp = NULL;
176	<	for( i=0; i<n_components; i++ ){
106	>	gatherInfo();
107
108	<	id = the_components[i]->getType();
179	<	comp_stamps[i] = NULL;
180	<
181	<	// check to make sure the component isn't already in the list
108	>	// creation of complex system objects
109
110	<	comp_stamps[i] = headStamp->match( id );
184	<	if( comp_stamps[i] == NULL ){
185	<
186	<	// extract the component from the list;
187	<
188	<	currentStamp = the_stamps->extractMolStamp( id );
189	<	if( currentStamp == NULL ){
190	<	sprintf( painCave.errMsg,
191	<	"SimSetup error: Component \"%s\" was not found in the "
192	<	"list of declared molecules\n",
193	<	id );
194	<	painCave.isFatal = 1;
195	<	simError();
196	<	}
197	<
198	<	headStamp->add( currentStamp );
199	<	comp_stamps[i] = headStamp->match( id );
200	<	}
201	<	}
110	>	sysObjectsCreation();
111
112	<	#ifdef IS_MPI
204	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
205	<	MPIcheckPoint();
206	<	#endif // is_mpi
112	>	// check on the post processing info
113
114	+	finalInfoCheck();
115
116	+	// initialize the system coordinates
117
118	<
211	<	// caclulate the number of atoms, bonds, bends and torsions
212	<
213	<	tot_atoms = 0;
214	<	tot_bonds = 0;
215	<	tot_bends = 0;
216	<	tot_torsions = 0;
217	<	for( i=0; i<n_components; i++ ){
218	<
219	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
220	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
221	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
222	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
223	<	}
224	<
225	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
226	<
227	<	simnfo->n_atoms = tot_atoms;
228	<	simnfo->n_bonds = tot_bonds;
229	<	simnfo->n_bends = tot_bends;
230	<	simnfo->n_torsions = tot_torsions;
231	<	simnfo->n_SRI = tot_SRI;
232	<	simnfo->n_mol = tot_nmol;
233	<
118	>	initSystemCoords();
119
235	–	#ifdef IS_MPI
120
121	<	// divide the molecules among processors here.
238	<
239	<	mpiSim = new mpiSimulation( simnfo );
240	<
241	<
121	>	// make the output filenames
122
123	<	globalIndex = mpiSim->divideLabor();
124	<
125	<
246	<
247	<	// set up the local variables
123	>	makeOutNames();
124	>
125	>	// make the integrator
126
127	<	int localMol, allMol;
250	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
251	<
252	<	allMol = 0;
253	<	localMol = 0;
254	<	local_atoms = 0;
255	<	local_bonds = 0;
256	<	local_bends = 0;
257	<	local_torsions = 0;
258	<	for( i=0; i<n_components; i++ ){
259	<
260	<	for( j=0; j<components_nmol[i]; j++ ){
261	<
262	<	if( mpiSim->getMyMolStart() <= allMol &&
263	<	allMol <= mpiSim->getMyMolEnd() ){
264	<
265	<	local_atoms +=    comp_stamps[i]->getNAtoms();
266	<	local_bonds +=    comp_stamps[i]->getNBonds();
267	<	local_bends +=    comp_stamps[i]->getNBends();
268	<	local_torsions += comp_stamps[i]->getNTorsions();
269	<	localMol++;
270	<	}
271	<	allMol++;
272	<	}
273	<	}
274	<	local_SRI = local_bonds + local_bends + local_torsions;
275	<
276	<
277	<	simnfo->n_atoms = mpiSim->getMyNlocal();
278	<
279	<	if( local_atoms != simnfo->n_atoms ){
280	<	sprintf( painCave.errMsg,
281	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
282	<	" localAtom (%d) are note equal.\n",
283	<	simnfo->n_atoms,
284	<	local_atoms );
285	<	painCave.isFatal = 1;
286	<	simError();
287	<	}
288	<
289	<	simnfo->n_bonds = local_bonds;
290	<	simnfo->n_bends = local_bends;
291	<	simnfo->n_torsions = local_torsions;
292	<	simnfo->n_SRI = local_SRI;
293	<	simnfo->n_mol = localMol;
294	<
295	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
296	<	MPIcheckPoint();
297	<
298	<
299	<	#endif // is_mpi
300	<
301	<
302	<	// create the atom and short range interaction arrays
303	<
304	<	Atom::createArrays(simnfo->n_atoms);
305	<	the_atoms = new Atom*[simnfo->n_atoms];
306	<	the_molecules = new Molecule[simnfo->n_mol];
307	<
308	<
309	<	if( simnfo->n_SRI ){
310	<	Exclude::createArray(simnfo->n_SRI);
311	<	the_excludes = new Exclude*[simnfo->n_SRI];
312	<	simnfo->globalExcludes = new int;
313	<	simnfo->n_exclude = tot_SRI;
314	<	}
315	<	else{
316	<
317	<	Exclude::createArray( 1 );
318	<	the_excludes = new Exclude*;
319	<	the_excludes[0] = new Exclude(0);
320	<	the_excludes[0]->setPair( 0,0 );
321	<	simnfo->globalExcludes = new int;
322	<	simnfo->globalExcludes[0] = 0;
323	<	simnfo->n_exclude = 0;
324	<	}
325	<
326	<	// set the arrays into the SimInfo object
327	<
328	<	simnfo->atoms = the_atoms;
329	<	simnfo->sr_interactions = the_sris;
330	<	simnfo->nGlobalExcludes = 0;
331	<	simnfo->excludes = the_excludes;
332	<
333	<
334	<	// get some of the tricky things that may still be in the globals
335	<
127	>	makeIntegrator();
128
337	–	if( the_globals->haveBox() ){
338	–	simnfo->box_x = the_globals->getBox();
339	–	simnfo->box_y = the_globals->getBox();
340	–	simnfo->box_z = the_globals->getBox();
341	–	}
342	–	else if( the_globals->haveDensity() ){
343	–
344	–	double vol;
345	–	vol = (double)tot_nmol / the_globals->getDensity();
346	–	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
347	–	simnfo->box_y = simnfo->box_x;
348	–	simnfo->box_z = simnfo->box_x;
349	–	}
350	–	else{
351	–	if( !the_globals->haveBoxX() ){
352	–	sprintf( painCave.errMsg,
353	–	"SimSetup error, no periodic BoxX size given.\n" );
354	–	painCave.isFatal = 1;
355	–	simError();
356	–	}
357	–	simnfo->box_x = the_globals->getBoxX();
358	–
359	–	if( !the_globals->haveBoxY() ){
360	–	sprintf( painCave.errMsg,
361	–	"SimSetup error, no periodic BoxY size given.\n" );
362	–	painCave.isFatal = 1;
363	–	simError();
364	–	}
365	–	simnfo->box_y = the_globals->getBoxY();
366	–
367	–	if( !the_globals->haveBoxZ() ){
368	–	sprintf( painCave.errMsg,
369	–	"SimSetup error, no periodic BoxZ size given.\n" );
370	–	painCave.isFatal = 1;
371	–	simError();
372	–	}
373	–	simnfo->box_z = the_globals->getBoxZ();
374	–	}
375	–
129		#ifdef IS_MPI
130	<	strcpy( checkPointMsg, "Box size set up" );
378	<	MPIcheckPoint();
379	<	#endif // is_mpi
380	<
381	<
382	<	// initialize the arrays
383	<
384	<	the_ff->setSimInfo( simnfo );
385	<
386	<	makeAtoms();
387	<	simnfo->identArray = new int[simnfo->n_atoms];
388	<	for(i=0; i<simnfo->n_atoms; i++){
389	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
390	<	}
391	<
392	<	if( tot_bonds ){
393	<	makeBonds();
394	<	}
395	<
396	<	if( tot_bends ){
397	<	makeBends();
398	<	}
399	<
400	<	if( tot_torsions ){
401	<	makeTorsions();
402	<	}
403	<
404	<
405	<	if (the_globals->getUseRF() ) {
406	<	simnfo->useReactionField = 1;
407	<
408	<	if( !the_globals->haveECR() ){
409	<	sprintf( painCave.errMsg,
410	<	"SimSetup Warning: using default value of 1/2 the smallest "
411	<	"box length for the electrostaticCutoffRadius.\n"
412	<	"I hope you have a very fast processor!\n");
413	<	painCave.isFatal = 0;
414	<	simError();
415	<	double smallest;
416	<	smallest = simnfo->box_x;
417	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
418	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
419	<	simnfo->ecr = 0.5 * smallest;
420	<	} else {
421	<	simnfo->ecr        = the_globals->getECR();
422	<	}
423	<
424	<	if( !the_globals->haveEST() ){
425	<	sprintf( painCave.errMsg,
426	<	"SimSetup Warning: using default value of 0.05 * the "
427	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
428	<	);
429	<	painCave.isFatal = 0;
430	<	simError();
431	<	simnfo->est = 0.05 * simnfo->ecr;
432	<	} else {
433	<	simnfo->est        = the_globals->getEST();
434	<	}
435	<
436	<	if(!the_globals->haveDielectric() ){
437	<	sprintf( painCave.errMsg,
438	<	"SimSetup Error: You are trying to use Reaction Field without"
439	<	"setting a dielectric constant!\n"
440	<	);
441	<	painCave.isFatal = 1;
442	<	simError();
443	<	}
444	<	simnfo->dielectric = the_globals->getDielectric();
445	<	} else {
446	<	if (simnfo->n_dipoles) {
447	<
448	<	if( !the_globals->haveECR() ){
449	<	sprintf( painCave.errMsg,
450	<	"SimSetup Warning: using default value of 1/2 the smallest"
451	<	"box length for the electrostaticCutoffRadius.\n"
452	<	"I hope you have a very fast processor!\n");
453	<	painCave.isFatal = 0;
454	<	simError();
455	<	double smallest;
456	<	smallest = simnfo->box_x;
457	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
458	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
459	<	simnfo->ecr = 0.5 * smallest;
460	<	} else {
461	<	simnfo->ecr        = the_globals->getECR();
462	<	}
463	<
464	<	if( !the_globals->haveEST() ){
465	<	sprintf( painCave.errMsg,
466	<	"SimSetup Warning: using default value of 5% of the"
467	<	"electrostaticCutoffRadius for the "
468	<	"electrostaticSkinThickness\n"
469	<	);
470	<	painCave.isFatal = 0;
471	<	simError();
472	<	simnfo->est = 0.05 * simnfo->ecr;
473	<	} else {
474	<	simnfo->est        = the_globals->getEST();
475	<	}
476	<	}
477	<	}
478	<
479	<	#ifdef IS_MPI
480	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
481	<	MPIcheckPoint();
482	<	#endif // is_mpi
483	<
484	<	if( the_globals->haveInitialConfig() ){
485	<
486	<	InitializeFromFile* fileInit;
487	<	#ifdef IS_MPI // is_mpi
488	<	if( worldRank == 0 ){
489	<	#endif //is_mpi
490	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
491	<	#ifdef IS_MPI
492	<	}else fileInit = new InitializeFromFile( NULL );
130	>	mpiSim->mpiRefresh();
131		#endif
494	–	fileInit->read_xyz( simnfo ); // default velocities on
132
133	<	delete fileInit;
497	<	}
498	<	else{
133	>	// initialize the Fortran
134
135	<	#ifdef IS_MPI
501	<
502	<	// no init from bass
503	<
504	<	sprintf( painCave.errMsg,
505	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
506	<	painCave.isFatal;
507	<	simError();
508	<
509	<	#else
510	<
511	<	initFromBass();
512	<
513	<
514	<	#endif
515	<	}
516	<
517	<	#ifdef IS_MPI
518	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
519	<	MPIcheckPoint();
520	<	#endif // is_mpi
521	<
522	<
523	<
524	<
525	<
526	<
527	<
528	<	#ifdef IS_MPI
529	<	if( worldRank == 0 ){
530	<	#endif // is_mpi
531	<
532	<	if( the_globals->haveFinalConfig() ){
533	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
534	<	}
535	<	else{
536	<	strcpy( simnfo->finalName, inFileName );
537	<	char* endTest;
538	<	int nameLength = strlen( simnfo->finalName );
539	<	endTest = &(simnfo->finalName[nameLength - 5]);
540	<	if( !strcmp( endTest, ".bass" ) ){
541	<	strcpy( endTest, ".eor" );
542	<	}
543	<	else if( !strcmp( endTest, ".BASS" ) ){
544	<	strcpy( endTest, ".eor" );
545	<	}
546	<	else{
547	<	endTest = &(simnfo->finalName[nameLength - 4]);
548	<	if( !strcmp( endTest, ".bss" ) ){
549	<	strcpy( endTest, ".eor" );
550	<	}
551	<	else if( !strcmp( endTest, ".mdl" ) ){
552	<	strcpy( endTest, ".eor" );
553	<	}
554	<	else{
555	<	strcat( simnfo->finalName, ".eor" );
556	<	}
557	<	}
558	<	}
559	<
560	<	// make the sample and status out names
561	<
562	<	strcpy( simnfo->sampleName, inFileName );
563	<	char* endTest;
564	<	int nameLength = strlen( simnfo->sampleName );
565	<	endTest = &(simnfo->sampleName[nameLength - 5]);
566	<	if( !strcmp( endTest, ".bass" ) ){
567	<	strcpy( endTest, ".dump" );
568	<	}
569	<	else if( !strcmp( endTest, ".BASS" ) ){
570	<	strcpy( endTest, ".dump" );
571	<	}
572	<	else{
573	<	endTest = &(simnfo->sampleName[nameLength - 4]);
574	<	if( !strcmp( endTest, ".bss" ) ){
575	<	strcpy( endTest, ".dump" );
576	<	}
577	<	else if( !strcmp( endTest, ".mdl" ) ){
578	<	strcpy( endTest, ".dump" );
579	<	}
580	<	else{
581	<	strcat( simnfo->sampleName, ".dump" );
582	<	}
583	<	}
584	<
585	<	strcpy( simnfo->statusName, inFileName );
586	<	nameLength = strlen( simnfo->statusName );
587	<	endTest = &(simnfo->statusName[nameLength - 5]);
588	<	if( !strcmp( endTest, ".bass" ) ){
589	<	strcpy( endTest, ".stat" );
590	<	}
591	<	else if( !strcmp( endTest, ".BASS" ) ){
592	<	strcpy( endTest, ".stat" );
593	<	}
594	<	else{
595	<	endTest = &(simnfo->statusName[nameLength - 4]);
596	<	if( !strcmp( endTest, ".bss" ) ){
597	<	strcpy( endTest, ".stat" );
598	<	}
599	<	else if( !strcmp( endTest, ".mdl" ) ){
600	<	strcpy( endTest, ".stat" );
601	<	}
602	<	else{
603	<	strcat( simnfo->statusName, ".stat" );
604	<	}
605	<	}
606	<
607	<	#ifdef IS_MPI
608	<	}
609	<	#endif // is_mpi
610	<
611	<	// set the status, sample, and themal kick times
612	<
613	<	if( the_globals->haveSampleTime() ){
614	<	simnfo->sampleTime = the_globals->getSampleTime();
615	<	simnfo->statusTime = simnfo->sampleTime;
616	<	simnfo->thermalTime = simnfo->sampleTime;
617	<	}
618	<	else{
619	<	simnfo->sampleTime = the_globals->getRunTime();
620	<	simnfo->statusTime = simnfo->sampleTime;
621	<	simnfo->thermalTime = simnfo->sampleTime;
622	<	}
135	>	initFortran();
136
624	–	if( the_globals->haveStatusTime() ){
625	–	simnfo->statusTime = the_globals->getStatusTime();
626	–	}
137
628	–	if( the_globals->haveThermalTime() ){
629	–	simnfo->thermalTime = the_globals->getThermalTime();
630	–	}
138
632	–	// check for the temperature set flag
633	–
634	–	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
635	–
636	–
637	–	//   // make the longe range forces and the integrator
638	–
639	–	//   new AllLong( simnfo );
640	–
641	–	if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo, the_ff );
642	–	if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo, the_ff );
643	–	if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff );
644	–	if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
645	–
646	–
647	–
648	–	// initialize the Fortran
649	–
650	–	simnfo->refreshSim();
651	–
652	–	if( !strcmp( simnfo->mixingRule, "standard") ){
653	–	the_ff->initForceField( LB_MIXING_RULE );
654	–	}
655	–	else if( !strcmp( simnfo->mixingRule, "explicit") ){
656	–	the_ff->initForceField( EXPLICIT_MIXING_RULE );
657	–	}
658	–	else{
659	–	sprintf( painCave.errMsg,
660	–	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
661	–	simnfo->mixingRule );
662	–	painCave.isFatal = 1;
663	–	simError();
664	–	}
665	–
666	–
667	–	#ifdef IS_MPI
668	–	strcpy( checkPointMsg,
669	–	"Successfully intialized the mixingRule for Fortran." );
670	–	MPIcheckPoint();
671	–	#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 683 | Line 150 | void SimSetup::makeMolecules( void ){
150		BondStamp* currentBond;
151		BendStamp* currentBend;
152		TorsionStamp* currentTorsion;
153	+
154	+	bond_pair* theBonds;
155	+	bend_set* theBends;
156	+	torsion_set* theTorsions;
157	+
158
159		//init the forceField paramters
160
161		the_ff->readParams();
162
163
164	<	// init the molecules
164	>	// init the atoms
165
166	+	double ux, uy, uz, u, uSqr;
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 Torsions*[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 = theComponents[stampID]->getAtom( j );
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 740 | 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;
233		theBonds[j].b = currentBond->getB() + atomOffset;
234
235	<	exI = theBonds[i].a;
236	<	exJ = theBonds[i].b;
235	>	exI = theBonds[j].a;
236	>	exJ = theBonds[j].b;
237
238		// exclude_I must always be the smaller of the pair
239		if( exI > exJ ){
#	Line 775 | Line 249 | void SimSetup::makeMolecules( void ){
249
250		the_excludes[j+excludeOffset]->setPair( exI, exJ );
251		#else  // isn't MPI
252	+
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 790 | Line 265 | void SimSetup::makeMolecules( void ){
265
266		if( currentBend->haveExtras() ){
267
268	<	extras = current_bend->getExtras();
268	>	extras = currentBend->getExtras();
269		current_extra = extras;
270
271		while( current_extra != NULL ){
#	Line 812 | Line 287 | void SimSetup::makeMolecules( void ){
287
288		default:
289		sprintf( painCave.errMsg,
290	<	"SimSetup Error: ghostVectorSource was neiter a "
290	>	"SimSetup Error: ghostVectorSource was neither a "
291		"double nor an int.\n"
292		"-->Bend[%d] in %s\n",
293		j, comp_stamps[stampID]->getID() );
#	Line 864 | 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 894 | 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 );
384	<	atomOffset += info.nAtoms;
383	>	the_molecules[i].initialize( molInfo );
384	>
385	>
386	>	atomOffset += molInfo.nAtoms;
387	>	delete[] theBonds;
388	>	delete[] theBends;
389	>	delete[] theTorsions;
390		}
391
392	<	// clean up the forcefield
392	>	#ifdef IS_MPI
393	>	sprintf( checkPointMsg, "all molecules initialized succesfully" );
394	>	MPIcheckPoint();
395	>	#endif // is_mpi
396
397	+	// clean up the forcefield
398	+	the_ff->calcRcut();
399		the_ff->cleanMe();
400	+
401		}
402
403	+	void SimSetup::initFromBass( void ){
404
405	+	int i, j, k;
406	+	int n_cells;
407	+	double cellx, celly, cellz;
408	+	double temp1, temp2, temp3;
409	+	int n_per_extra;
410	+	int n_extra;
411	+	int have_extra, done;
412
413	<	void SimSetup::makeAtoms( void ){
413	>	temp1 = (double)tot_nmol / 4.0;
414	>	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
415	>	temp3 = ceil( temp2 );
416
417	<	int i, j, k, index;
418	<	double ux, uy, uz, uSqr, u;
419	<	AtomStamp* current_atom;
417	>	have_extra =0;
418	>	if( temp2 < temp3 ){ // we have a non-complete lattice
419	>	have_extra =1;
420
421	<	DirectionalAtom* dAtom;
422	<	int molIndex, molStart, molEnd, nMemb, lMolIndex;
421	>	n_cells = (int)temp3 - 1;
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 );
428
429	<	lMolIndex = 0;
430	<	molIndex = 0;
431	<	index = 0;
432	<	for( i=0; i<n_components; i++ ){
429	>	if( n_per_extra > 4){
430	>	sprintf( painCave.errMsg,
431	>	"SimSetup error. There has been an error in constructing"
432	>	" the non-complete lattice.\n" );
433	>	painCave.isFatal = 1;
434	>	simError();
435	>	}
436	>	}
437	>	else{
438	>	n_cells = (int)temp3;
439	>	cellx = info->boxL[0] / temp3;
440	>	celly = info->boxL[1] / temp3;
441	>	cellz = info->boxL[2] / temp3;
442	>	}
443
444	<	for( j=0; j<components_nmol[i]; j++ ){
444	>	current_mol = 0;
445	>	current_comp_mol = 0;
446	>	current_comp = 0;
447	>	current_atom_ndx = 0;
448
449	<	#ifdef IS_MPI
450	<	if( mpiSim->getMyMolStart() <= molIndex &&
451	<	molIndex <= mpiSim->getMyMolEnd() ){
938	<	#endif // is_mpi
449	>	for( i=0; i < n_cells ; i++ ){
450	>	for( j=0; j < n_cells; j++ ){
451	>	for( k=0; k < n_cells; k++ ){
452
453	<	molStart = index;
454	<	nMemb = comp_stamps[i]->getNAtoms();
455	<	for( k=0; k<comp_stamps[i]->getNAtoms(); k++ ){
456	<
457	<	current_atom = comp_stamps[i]->getAtom( k );
458	<	if( current_atom->haveOrientation() ){
459	<
460	<	dAtom = new DirectionalAtom(index);
461	<	simnfo->n_oriented++;
462	<	the_atoms[index] = dAtom;
463	<
464	<	ux = current_atom->getOrntX();
465	<	uy = current_atom->getOrntY();
466	<	uz = current_atom->getOrntZ();
467	<
468	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
469	<
470	<	u = sqrt( uSqr );
471	<	ux = ux / u;
472	<	uy = uy / u;
473	<	uz = uz / u;
474	<
475	<	dAtom->setSUx( ux );
476	<	dAtom->setSUy( uy );
477	<	dAtom->setSUz( uz );
453	>	makeElement( i * cellx,
454	>	j * celly,
455	>	k * cellz );
456	>
457	>	makeElement( i * cellx + 0.5 * cellx,
458	>	j * celly + 0.5 * celly,
459	>	k * cellz );
460	>
461	>	makeElement( i * cellx,
462	>	j * celly + 0.5 * celly,
463	>	k * cellz + 0.5 * cellz );
464	>
465	>	makeElement( i * cellx + 0.5 * cellx,
466	>	j * celly,
467	>	k * cellz + 0.5 * cellz );
468	>	}
469	>	}
470	>	}
471	>
472	>	if( have_extra ){
473	>	done = 0;
474	>
475	>	int start_ndx;
476	>	for( i=0; i < (n_cells+1) && !done; i++ ){
477	>	for( j=0; j < (n_cells+1) && !done; j++ ){
478	>
479	>	if( i < n_cells ){
480	>
481	>	if( j < n_cells ){
482	>	start_ndx = n_cells;
483		}
484	<	else{
967	<	the_atoms[index] = new GeneralAtom(index);
968	<	}
969	<	the_atoms[index]->setType( current_atom->getType() );
970	<	the_atoms[index]->setIndex( index );
971	<
972	<	// increment the index and repeat;
973	<	index++;
484	>	else start_ndx = 0;
485		}
486	<
976	<	molEnd = index -1;
977	<	the_molecules[lMolIndex].setNMembers( nMemb );
978	<	the_molecules[lMolIndex].setStartAtom( molStart );
979	<	the_molecules[lMolIndex].setEndAtom( molEnd );
980	<	the_molecules[lMolIndex].setStampID( i );
981	<	lMolIndex++;
486	>	else start_ndx = 0;
487
488	<	#ifdef IS_MPI
488	>	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
489	>
490	>	makeElement( i * cellx,
491	>	j * celly,
492	>	k * cellz );
493	>	done = ( current_mol >= tot_nmol );
494	>
495	>	if( !done && n_per_extra > 1 ){
496	>	makeElement( i * cellx + 0.5 * cellx,
497	>	j * celly + 0.5 * celly,
498	>	k * cellz );
499	>	done = ( current_mol >= tot_nmol );
500	>	}
501	>
502	>	if( !done && n_per_extra > 2){
503	>	makeElement( i * cellx,
504	>	j * celly + 0.5 * celly,
505	>	k * cellz + 0.5 * cellz );
506	>	done = ( current_mol >= tot_nmol );
507	>	}
508	>
509	>	if( !done && n_per_extra > 3){
510	>	makeElement( i * cellx + 0.5 * cellx,
511	>	j * celly,
512	>	k * cellz + 0.5 * cellz );
513	>	done = ( current_mol >= tot_nmol );
514	>	}
515	>	}
516		}
985	–	#endif //is_mpi
986	–
987	–	molIndex++;
517		}
518		}
519
991	–	#ifdef IS_MPI
992	–	for( i=0; i<mpiSim->getMyNlocal(); i++ ) the_atoms[i]->setGlobalIndex( globalIndex[i] );
993	–
994	–	delete[] globalIndex;
520
521	<	mpiSim->mpiRefresh();
522	<	#endif //IS_MPI
523	<
524	<	the_ff->initializeAtoms();
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
528	<	void SimSetup::makeBonds( void ){
528	>	void SimSetup::makeElement( double x, double y, double z ){
529
530	<	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
531	<	bond_pair* the_bonds;
532	<	BondStamp* current_bond;
530	>	int k;
531	>	AtomStamp* current_atom;
532	>	DirectionalAtom* dAtom;
533	>	double rotMat[3][3];
534
535	<	the_bonds = new bond_pair[tot_bonds];
1009	<	index = 0;
1010	<	offset = 0;
1011	<	molIndex = 0;
535	>	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
536
537	<	for( i=0; i<n_components; i++ ){
537	>	current_atom = comp_stamps[current_comp]->getAtom( k );
538	>	if( !current_atom->havePosition() ){
539	>	sprintf( painCave.errMsg,
540	>	"SimSetup:initFromBass error.\n"
541	>	"\tComponent %s, atom %s does not have a position specified.\n"
542	>	"\tThe initialization routine is unable to give a start"
543	>	" position.\n",
544	>	comp_stamps[current_comp]->getID(),
545	>	current_atom->getType() );
546	>	painCave.isFatal = 1;
547	>	simError();
548	>	}
549
550	<	for( j=0; j<components_nmol[i]; j++ ){
550	>	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
551	>	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
552	>	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
553
554	<	#ifdef IS_MPI
1018	<	if( mpiSim->getMyMolStart() <= molIndex &&
1019	<	molIndex <= mpiSim->getMyMolEnd() ){
1020	<	#endif // is_mpi
1021	<
1022	<	for( k=0; k<comp_stamps[i]->getNBonds(); k++ ){
1023	<
1024	<	current_bond = comp_stamps[i]->getBond( k );
1025	<	the_bonds[index].a = current_bond->getA() + offset;
1026	<	the_bonds[index].b = current_bond->getB() + offset;
554	>	if( the_atoms[current_atom_ndx]->isDirectional() ){
555
556	<	exI = the_bonds[index].a;
1029	<	exJ = the_bonds[index].b;
556	>	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
557
558	<	// exclude_I must always be the smaller of the pair
559	<	if( exI > exJ ){
560	<	tempEx = exI;
1034	<	exI = exJ;
1035	<	exJ = tempEx;
1036	<	}
558	>	rotMat[0][0] = 1.0;
559	>	rotMat[0][1] = 0.0;
560	>	rotMat[0][2] = 0.0;
561
562	<
563	<	#ifdef IS_MPI
562	>	rotMat[1][0] = 0.0;
563	>	rotMat[1][1] = 1.0;
564	>	rotMat[1][2] = 0.0;
565
566	<	the_excludes[index*2] =
567	<	the_atoms[exI]->getGlobalIndex() + 1;
568	<	the_excludes[index*2 + 1] =
1044	<	the_atoms[exJ]->getGlobalIndex() + 1;
566	>	rotMat[2][0] = 0.0;
567	>	rotMat[2][1] = 0.0;
568	>	rotMat[2][2] = 1.0;
569
570	<	#else  // isn't MPI
571	<
572	<	the_excludes[index*2] =     exI + 1;
573	<	the_excludes[index*2 + 1] = exJ + 1;
1050	<	// fortran index from 1 (hence the +1 in the indexing)
1051	<	#endif  //is_mpi
1052	<
1053	<	// increment the index and repeat;
1054	<	index++;
1055	<	}
1056	<	offset += comp_stamps[i]->getNAtoms();
1057	<
1058	<	#ifdef IS_MPI
1059	<	}
1060	<	#endif //is_mpi
1061	<
1062	<	molIndex++;
1063	<	}
570	>	dAtom->setA( rotMat );
571	>	}
572	>
573	>	current_atom_ndx++;
574		}
575
576	<	the_ff->initializeBonds( the_bonds );
577	<	}
576	>	current_mol++;
577	>	current_comp_mol++;
578
579	<	void SimSetup::makeBends( void ){
579	>	if( current_comp_mol >= components_nmol[current_comp] ){
580
581	<	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
582	<	bend_set* the_bends;
583	<	BendStamp* current_bend;
584	<	LinkedAssign* extras;
1075	<	LinkedAssign* current_extra;
1076	<
581	>	current_comp_mol = 0;
582	>	current_comp++;
583	>	}
584	>	}
585
1078	–	the_bends = new bend_set[tot_bends];
1079	–	index = 0;
1080	–	offset = 0;
1081	–	molIndex = 0;
1082	–	for( i=0; i<n_components; i++ ){
586
587	<	for( j=0; j<components_nmol[i]; j++ ){
587	>	void SimSetup::gatherInfo( void ){
588	>	int i,j,k;
589
590	<	#ifdef IS_MPI
591	<	if( mpiSim->getMyMolStart() <= molIndex &&
1088	<	molIndex <= mpiSim->getMyMolEnd() ){
1089	<	#endif // is_mpi
590	>	ensembleCase = -1;
591	>	ffCase = -1;
592
593	<	for( k=0; k<comp_stamps[i]->getNBends(); k++ ){
594	<
595	<	current_bend = comp_stamps[i]->getBend( k );
1094	<	the_bends[index].a = current_bend->getA() + offset;
1095	<	the_bends[index].b = current_bend->getB() + offset;
1096	<	the_bends[index].c = current_bend->getC() + offset;
1097	<
1098	<	if( current_bend->haveExtras() ){
1099	<
1100	<	extras = current_bend->getExtras();
1101	<	current_extra = extras;
1102	<
1103	<	while( current_extra != NULL ){
1104	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
1105	<
1106	<	switch( current_extra->getType() ){
1107	<
1108	<	case 0:
1109	<	the_bends[index].ghost =
1110	<	current_extra->getInt() + offset;
1111	<	the_bends[index].isGhost = 1;
1112	<	break;
1113	<
1114	<	case 1:
1115	<	the_bends[index].ghost =
1116	<	(int)current_extra->getDouble() + offset;
1117	<	the_bends[index].isGhost = 1;
1118	<	break;
1119	<
1120	<	default:
1121	<	sprintf( painCave.errMsg,
1122	<	"SimSetup Error: ghostVectorSource was neiter a "
1123	<	"double nor an int.\n"
1124	<	"-->Bend[%d] in %s\n",
1125	<	k, comp_stamps[i]->getID() );
1126	<	painCave.isFatal = 1;
1127	<	simError();
1128	<	}
1129	<	}
1130	<
1131	<	else{
1132	<
1133	<	sprintf( painCave.errMsg,
1134	<	"SimSetup Error: unhandled bend assignment:\n"
1135	<	"    -->%s in Bend[%d] in %s\n",
1136	<	current_extra->getlhs(),
1137	<	k, comp_stamps[i]->getID() );
1138	<	painCave.isFatal = 1;
1139	<	simError();
1140	<	}
1141	<
1142	<	current_extra = current_extra->getNext();
1143	<	}
1144	<	}
1145	<
1146	<	if( !the_bends[index].isGhost ){
1147	<
1148	<	exI = the_bends[index].a;
1149	<	exJ = the_bends[index].c;
1150	<	}
1151	<	else{
1152	<
1153	<	exI = the_bends[index].a;
1154	<	exJ = the_bends[index].b;
1155	<	}
1156	<
1157	<	// exclude_I must always be the smaller of the pair
1158	<	if( exI > exJ ){
1159	<	tempEx = exI;
1160	<	exI = exJ;
1161	<	exJ = tempEx;
1162	<	}
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
1165	–	#ifdef IS_MPI
603
604	<	the_excludes[(index + tot_bonds)*2] =
1168	<	the_atoms[exI]->getGlobalIndex() + 1;
1169	<	the_excludes[(index + tot_bonds)*2 + 1] =
1170	<	the_atoms[exJ]->getGlobalIndex() + 1;
1171	<
1172	<	#else  // isn't MPI
1173	<
1174	<	the_excludes[(index + tot_bonds)*2] =     exI + 1;
1175	<	the_excludes[(index + tot_bonds)*2 + 1] = exJ + 1;
1176	<	// fortran index from 1 (hence the +1 in the indexing)
1177	<	#endif  //is_mpi
1178	<
1179	<
1180	<	// increment the index and repeat;
1181	<	index++;
1182	<	}
1183	<	offset += comp_stamps[i]->getNAtoms();
1184	<
1185	<	#ifdef IS_MPI
1186	<	}
1187	<	#endif //is_mpi
604	>	// get the forceField
605
606	<	molIndex++;
607	<	}
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	<	#ifdef IS_MPI
1194	<	sprintf( checkPointMsg,
1195	<	"Successfully created the bends list.\n" );
1196	<	MPIcheckPoint();
1197	<	#endif // is_mpi
1198	<
619	>	// get the ensemble
620
621	<	the_ff->initializeBends( the_bends );
1201	<	}
621	>	strcpy( ensemble, globals->getEnsemble() );
622
623	<	void SimSetup::makeTorsions( void ){
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	<	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
632	<	torsion_set* the_torsions;
633	<	TorsionStamp* current_torsion;
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, "NPT"))
634	>	ensembleCase = NPTiZCONS_ENS;
635	>	else if( !strcasecmp( ensemble, "NPTfCONS"))  ensembleCase = NPTfZCONS_ENS;
636	>	else if( !strcasecmp( ensemble, "NPTimZCONS"))  ensembleCase = NPTimZCONS_ENS;
637	>	else if( !strcasecmp( ensemble, "NPTfmCONS"))  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	<	the_torsions = new torsion_set[tot_torsions];
1210	<	index = 0;
1211	<	offset = 0;
1212	<	molIndex = 0;
1213	<	for( i=0; i<n_components; i++ ){
651	>	// get the mixing rule
652
653	<	for( j=0; j<components_nmol[i]; j++ ){
654	<
1217	<	#ifdef IS_MPI
1218	<	if( mpiSim->getMyMolStart() <= molIndex &&
1219	<	molIndex <= mpiSim->getMyMolEnd() ){
1220	<	#endif // is_mpi
1221	<
1222	<	for( k=0; k<comp_stamps[i]->getNTorsions(); k++ ){
1223	<
1224	<	current_torsion = comp_stamps[i]->getTorsion( k );
1225	<	the_torsions[index].a = current_torsion->getA() + offset;
1226	<	the_torsions[index].b = current_torsion->getB() + offset;
1227	<	the_torsions[index].c = current_torsion->getC() + offset;
1228	<	the_torsions[index].d = current_torsion->getD() + offset;
1229	<
1230	<	exI = the_torsions[index].a;
1231	<	exJ = the_torsions[index].d;
1232	<
653	>	strcpy( info->mixingRule, globals->getMixingRule() );
654	>	info->usePBC = globals->getPBC();
655
656	<	// exclude_I must always be the smaller of the pair
657	<	if( exI > exJ ){
658	<	tempEx = exI;
659	<	exI = exJ;
660	<	exJ = tempEx;
1239	<	}
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	<	#ifdef IS_MPI
664	<
665	<	the_excludes[(index + tot_bonds + tot_bends)*2] =
1245	<	the_atoms[exI]->getGlobalIndex() + 1;
1246	<	the_excludes[(index + tot_bonds + tot_bends)*2 + 1] =
1247	<	the_atoms[exJ]->getGlobalIndex() + 1;
1248	<
1249	<	#else  // isn't MPI
1250	<
1251	<	the_excludes[(index + tot_bonds + tot_bends)*2] =     exI + 1;
1252	<	the_excludes[(index + tot_bonds + tot_bends)*2 + 1] = exJ + 1;
1253	<	// fortran indexes from 1 (hence the +1 in the indexing)
1254	<	#endif  //is_mpi
1255	<
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	<	// increment the index and repeat;
668	<	index++;
1259	<	}
1260	<	offset += comp_stamps[i]->getNAtoms();
667	>	tot_nmol = 0;
668	>	for( i=0; i<n_components; i++ ){
669
670	<	#ifdef IS_MPI
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		}
1264	–	#endif //is_mpi
678
679	<	molIndex++;
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	<	the_ff->initializeTorsions( the_torsions );
695	<	}
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	<	void SimSetup::initFromBass( void ){
707	>	if( globals->haveStatusTime() ){
708	>	info->statusTime = globals->getStatusTime();
709	>	}
710
711	<	int i, j, k;
712	<	int n_cells;
713	<	double cellx, celly, cellz;
1278	<	double temp1, temp2, temp3;
1279	<	int n_per_extra;
1280	<	int n_extra;
1281	<	int have_extra, done;
711	>	if( globals->haveThermalTime() ){
712	>	info->thermalTime = globals->getThermalTime();
713	>	}
714
715	<	temp1 = (double)tot_nmol / 4.0;
1284	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
1285	<	temp3 = ceil( temp2 );
715	>	// check for the temperature set flag
716
717	<	have_extra =0;
1288	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1289	<	have_extra =1;
717	>	if( globals->haveTempSet() ) info->setTemp = globals->getTempSet();
718
719	<	n_cells = (int)temp3 - 1;
1292	<	cellx = simnfo->box_x / temp3;
1293	<	celly = simnfo->box_y / temp3;
1294	<	cellz = simnfo->box_z / temp3;
1295	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1296	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1297	<	n_per_extra = (int)ceil( temp1 );
719	>	// get some of the tricky things that may still be in the globals
720
721	<	if( n_per_extra > 4){
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. There has been an error in constructing"
1302	<	" the non-complete lattice.\n" );
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		}
1307	–	else{
1308	–	n_cells = (int)temp3;
1309	–	cellx = simnfo->box_x / temp3;
1310	–	celly = simnfo->box_y / temp3;
1311	–	cellz = simnfo->box_z / temp3;
1312	–	}
766
1314	–	current_mol = 0;
1315	–	current_comp_mol = 0;
1316	–	current_comp = 0;
1317	–	current_atom_ndx = 0;
767
768	<	for( i=0; i < n_cells ; i++ ){
769	<	for( j=0; j < n_cells; j++ ){
770	<	for( k=0; k < n_cells; k++ ){
768	>
769	>	#ifdef IS_MPI
770	>	strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" );
771	>	MPIcheckPoint();
772	>	#endif // is_mpi
773
774	<	makeElement( i * cellx,
1324	<	j * celly,
1325	<	k * cellz );
774	>	}
775
1327	–	makeElement( i * cellx + 0.5 * cellx,
1328	–	j * celly + 0.5 * celly,
1329	–	k * cellz );
776
777	<	makeElement( i * cellx,
778	<	j * celly + 0.5 * celly,
779	<	k * cellz + 0.5 * cellz );
777	>	void SimSetup::finalInfoCheck( void ){
778	>	int index;
779	>	int usesDipoles;
780	>
781
782	<	makeElement( i * cellx + 0.5 * cellx,
783	<	j * celly,
784	<	k * cellz + 0.5 * cellz );
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	<	}
875	>	}
876
877	<	if( have_extra ){
878	<	done = 0;
877	>	#ifdef IS_MPI
878	>	strcpy( checkPointMsg, "post processing checks out" );
879	>	MPIcheckPoint();
880	>	#endif // is_mpi
881
882	<	int start_ndx;
1346	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1347	<	for( j=0; j < (n_cells+1) && !done; j++ ){
882	>	}
883
884	<	if( i < n_cells ){
884	>	void SimSetup::initSystemCoords( void ){
885
886	<	if( j < n_cells ){
887	<	start_ndx = n_cells;
888	<	}
889	<	else start_ndx = 0;
890	<	}
891	<	else start_ndx = 0;
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	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
898	>	delete fileInit;
899	>	}
900	>	else{
901
902	<	makeElement( i * cellx,
1361	<	j * celly,
1362	<	k * cellz );
1363	<	done = ( current_mol >= tot_nmol );
902	>	#ifdef IS_MPI
903
904	<	if( !done && n_per_extra > 1 ){
905	<	makeElement( i * cellx + 0.5 * cellx,
906	<	j * celly + 0.5 * celly,
907	<	k * cellz );
908	<	done = ( current_mol >= tot_nmol );
909	<	}
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	<	if( !done && n_per_extra > 2){
1373	<	makeElement( i * cellx,
1374	<	j * celly + 0.5 * celly,
1375	<	k * cellz + 0.5 * cellz );
1376	<	done = ( current_mol >= tot_nmol );
1377	<	}
913	>	initFromBass();
914
915	<	if( !done && n_per_extra > 3){
916	<	makeElement( i * cellx + 0.5 * cellx,
917	<	j * celly,
918	<	k * cellz + 0.5 * cellz );
919	<	done = ( current_mol >= tot_nmol );
920	<	}
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	<	for( i=0; i<simnfo->n_atoms; i++ ){
1015	<	simnfo->atoms[i]->set_vx( 0.0 );
1016	<	simnfo->atoms[i]->set_vy( 0.0 );
1017	<	simnfo->atoms[i]->set_vz( 0.0 );
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	<	}
1048	>
1049
1398	–	void SimSetup::makeElement( double x, double y, double z ){
1050
1051	<	int k;
1401	<	AtomStamp* current_atom;
1402	<	DirectionalAtom* dAtom;
1403	<	double rotMat[3][3];
1051	>	}
1052
1405	–	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
1053
1054	<	current_atom = comp_stamps[current_comp]->getAtom( k );
1408	<	if( !current_atom->havePosition() ){
1409	<	sprintf( painCave.errMsg,
1410	<	"SimSetup:initFromBass error.\n"
1411	<	"\tComponent %s, atom %s does not have a position specified.\n"
1412	<	"\tThe initialization routine is unable to give a start"
1413	<	" position.\n",
1414	<	comp_stamps[current_comp]->getID(),
1415	<	current_atom->getType() );
1416	<	painCave.isFatal = 1;
1417	<	simError();
1418	<	}
1054	>	void SimSetup::createFF( void ){
1055
1056	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
1421	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
1422	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
1056	>	switch( ffCase ){
1057
1058	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
1058	>	case FF_DUFF:
1059	>	the_ff = new DUFF();
1060	>	break;
1061
1062	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
1062	>	case FF_LJ:
1063	>	the_ff = new LJFF();
1064	>	break;
1065
1066	<	rotMat[0][0] = 1.0;
1067	<	rotMat[0][1] = 0.0;
1068	<	rotMat[0][2] = 0.0;
1066	>	case FF_EAM:
1067	>	the_ff = new EAM_FF();
1068	>	break;
1069
1070	<	rotMat[1][0] = 0.0;
1071	<	rotMat[1][1] = 1.0;
1072	<	rotMat[1][2] = 0.0;
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	<	rotMat[2][0] = 0.0;
1078	<	rotMat[2][1] = 0.0;
1079	<	rotMat[2][2] = 1.0;
1077	>	#ifdef IS_MPI
1078	>	strcpy( checkPointMsg, "ForceField creation successful" );
1079	>	MPIcheckPoint();
1080	>	#endif // is_mpi
1081
1082	<	dAtom->setA( rotMat );
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	<	current_atom_ndx++;
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	<	current_mol++;
1447	<	current_comp_mol++;
1153	>	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1154
1155	<	if( current_comp_mol >= components_nmol[current_comp] ){
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	<	current_comp_mol = 0;
1166	<	current_comp++;
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	+	cerr << "setting integrator" <<endl;
1332	+
1333	+	switch( ensembleCase ){
1334	+
1335	+	case NVE_ENS:
1336	+	new NVE<RealIntegrator>( info, the_ff );
1337	+	break;
1338	+
1339	+	case NVT_ENS:
1340	+	myNVT = new NVT<RealIntegrator>( info, the_ff );
1341	+	myNVT->setTargetTemp(globals->getTargetTemp());
1342	+
1343	+	if (globals->haveTauThermostat())
1344	+	myNVT->setTauThermostat(globals->getTauThermostat());
1345	+
1346	+	else {
1347	+	sprintf( painCave.errMsg,
1348	+	"SimSetup error: If you use the NVT\n"
1349	+	"    ensemble, you must set tauThermostat.\n");
1350	+	painCave.isFatal = 1;
1351	+	simError();
1352	+	}
1353	+	break;
1354	+
1355	+	case NPTi_ENS:
1356	+	myNPTi = new NPTi<RealIntegrator>( info, the_ff );
1357	+	myNPTi->setTargetTemp( globals->getTargetTemp() );
1358	+
1359	+	if (globals->haveTargetPressure())
1360	+	myNPTi->setTargetPressure(globals->getTargetPressure());
1361	+	else {
1362	+	sprintf( painCave.errMsg,
1363	+	"SimSetup error: If you use a constant pressure\n"
1364	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1365	+	painCave.isFatal = 1;
1366	+	simError();
1367	+	}
1368	+
1369	+	if( globals->haveTauThermostat() )
1370	+	myNPTi->setTauThermostat( globals->getTauThermostat() );
1371	+	else{
1372	+	sprintf( painCave.errMsg,
1373	+	"SimSetup error: If you use an NPT\n"
1374	+	"    ensemble, you must set tauThermostat.\n");
1375	+	painCave.isFatal = 1;
1376	+	simError();
1377	+	}
1378	+
1379	+	if( globals->haveTauBarostat() )
1380	+	myNPTi->setTauBarostat( globals->getTauBarostat() );
1381	+	else{
1382	+	sprintf( painCave.errMsg,
1383	+	"SimSetup error: If you use an NPT\n"
1384	+	"    ensemble, you must set tauBarostat.\n");
1385	+	painCave.isFatal = 1;
1386	+	simError();
1387	+	}
1388	+	break;
1389	+
1390	+	case NPTf_ENS:
1391	+	myNPTf = new NPTf<RealIntegrator>( info, the_ff );
1392	+	myNPTf->setTargetTemp( globals->getTargetTemp());
1393	+
1394	+	if (globals->haveTargetPressure())
1395	+	myNPTf->setTargetPressure(globals->getTargetPressure());
1396	+	else {
1397	+	sprintf( painCave.errMsg,
1398	+	"SimSetup error: If you use a constant pressure\n"
1399	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1400	+	painCave.isFatal = 1;
1401	+	simError();
1402	+	}
1403	+
1404	+	if( globals->haveTauThermostat() )
1405	+	myNPTf->setTauThermostat( globals->getTauThermostat() );
1406	+	else{
1407	+	sprintf( painCave.errMsg,
1408	+	"SimSetup error: If you use an NPT\n"
1409	+	"    ensemble, you must set tauThermostat.\n");
1410	+	painCave.isFatal = 1;
1411	+	simError();
1412	+	}
1413	+
1414	+	if( globals->haveTauBarostat() )
1415	+	myNPTf->setTauBarostat( globals->getTauBarostat() );
1416	+	else{
1417	+	sprintf( painCave.errMsg,
1418	+	"SimSetup error: If you use an NPT\n"
1419	+	"    ensemble, you must set tauBarostat.\n");
1420	+	painCave.isFatal = 1;
1421	+	simError();
1422	+	}
1423	+	break;
1424	+
1425	+	case NPTim_ENS:
1426	+	myNPTim = new NPTim<RealIntegrator>( info, the_ff );
1427	+	myNPTim->setTargetTemp( globals->getTargetTemp());
1428	+
1429	+	if (globals->haveTargetPressure())
1430	+	myNPTim->setTargetPressure(globals->getTargetPressure());
1431	+	else {
1432	+	sprintf( painCave.errMsg,
1433	+	"SimSetup error: If you use a constant pressure\n"
1434	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1435	+	painCave.isFatal = 1;
1436	+	simError();
1437	+	}
1438	+
1439	+	if( globals->haveTauThermostat() )
1440	+	myNPTim->setTauThermostat( globals->getTauThermostat() );
1441	+	else{
1442	+	sprintf( painCave.errMsg,
1443	+	"SimSetup error: If you use an NPT\n"
1444	+	"    ensemble, you must set tauThermostat.\n");
1445	+	painCave.isFatal = 1;
1446	+	simError();
1447	+	}
1448	+
1449	+	if( globals->haveTauBarostat() )
1450	+	myNPTim->setTauBarostat( globals->getTauBarostat() );
1451	+	else{
1452	+	sprintf( painCave.errMsg,
1453	+	"SimSetup error: If you use an NPT\n"
1454	+	"    ensemble, you must set tauBarostat.\n");
1455	+	painCave.isFatal = 1;
1456	+	simError();
1457	+	}
1458	+	break;
1459	+
1460	+	case NPTfm_ENS:
1461	+	myNPTfm = new NPTfm<RealIntegrator>( info, the_ff );
1462	+	myNPTfm->setTargetTemp( globals->getTargetTemp());
1463	+
1464	+	if (globals->haveTargetPressure())
1465	+	myNPTfm->setTargetPressure(globals->getTargetPressure());
1466	+	else {
1467	+	sprintf( painCave.errMsg,
1468	+	"SimSetup error: If you use a constant pressure\n"
1469	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1470	+	painCave.isFatal = 1;
1471	+	simError();
1472	+	}
1473	+
1474	+	if( globals->haveTauThermostat() )
1475	+	myNPTfm->setTauThermostat( globals->getTauThermostat() );
1476	+	else{
1477	+	sprintf( painCave.errMsg,
1478	+	"SimSetup error: If you use an NPT\n"
1479	+	"    ensemble, you must set tauThermostat.\n");
1480	+	painCave.isFatal = 1;
1481	+	simError();
1482	+	}
1483	+
1484	+	if( globals->haveTauBarostat() )
1485	+	myNPTfm->setTauBarostat( globals->getTauBarostat() );
1486	+	else{
1487	+	sprintf( painCave.errMsg,
1488	+	"SimSetup error: If you use an NPT\n"
1489	+	"    ensemble, you must set tauBarostat.\n");
1490	+	painCave.isFatal = 1;
1491	+	simError();
1492	+	}
1493	+	break;
1494	+
1495	+	case NVEZCONS_ENS:
1496	+
1497	+
1498	+	//setup index of z-constraint molecules, z-constraint sampel time
1499	+	//and z-constraint force output name. These parameter should be known
1500	+	//before constructing the z-constraint integrator
1501	+	setupZConstraint();
1502	+
1503	+	myNVEZCons = new ZConstraint<NVE<RealIntegrator> >( info, the_ff );
1504	+
1505	+	break;
1506	+
1507	+
1508	+	case NVTZCONS_ENS:
1509	+
1510	+	setupZConstraint();
1511	+
1512	+	myNVTZCons = new ZConstraint<NVT<RealIntegrator> >( info, the_ff );
1513	+	myNVTZCons->setTargetTemp(globals->getTargetTemp());
1514	+
1515	+	if (globals->haveTauThermostat())
1516	+	myNVTZCons->setTauThermostat(globals->getTauThermostat());
1517	+
1518	+	else {
1519	+	sprintf( painCave.errMsg,
1520	+	"SimSetup error: If you use the NVT\n"
1521	+	"    ensemble, you must set tauThermostat.\n");
1522	+	painCave.isFatal = 1;
1523	+	simError();
1524	+	}
1525	+	break;
1526	+
1527	+	case NPTiZCONS_ENS:
1528	+
1529	+	setupZConstraint();
1530	+
1531	+	myNPTiZCons = new ZConstraint<NPTi<RealIntegrator> >( info, the_ff );
1532	+	myNPTiZCons->setTargetTemp( globals->getTargetTemp() );
1533	+
1534	+	if (globals->haveTargetPressure())
1535	+	myNPTiZCons->setTargetPressure(globals->getTargetPressure());
1536	+	else {
1537	+	sprintf( painCave.errMsg,
1538	+	"SimSetup error: If you use a constant pressure\n"
1539	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1540	+	painCave.isFatal = 1;
1541	+	simError();
1542	+	}
1543	+
1544	+	if( globals->haveTauThermostat() )
1545	+	myNPTiZCons->setTauThermostat( globals->getTauThermostat() );
1546	+	else{
1547	+	sprintf( painCave.errMsg,
1548	+	"SimSetup error: If you use an NPT\n"
1549	+	"    ensemble, you must set tauThermostat.\n");
1550	+	painCave.isFatal = 1;
1551	+	simError();
1552	+	}
1553	+
1554	+	if( globals->haveTauBarostat() )
1555	+	myNPTiZCons->setTauBarostat( globals->getTauBarostat() );
1556	+	else{
1557	+	sprintf( painCave.errMsg,
1558	+	"SimSetup error: If you use an NPT\n"
1559	+	"    ensemble, you must set tauBarostat.\n");
1560	+	painCave.isFatal = 1;
1561	+	simError();
1562	+	}
1563	+
1564	+	break;
1565	+
1566	+	case NPTfZCONS_ENS:
1567	+
1568	+	setupZConstraint();
1569	+
1570	+	myNPTfZCons = new ZConstraint<NPTf<RealIntegrator> >( info, the_ff );
1571	+	myNPTfZCons->setTargetTemp( globals->getTargetTemp());
1572	+
1573	+	if (globals->haveTargetPressure())
1574	+	myNPTfZCons->setTargetPressure(globals->getTargetPressure());
1575	+	else {
1576	+	sprintf( painCave.errMsg,
1577	+	"SimSetup error: If you use a constant pressure\n"
1578	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1579	+	painCave.isFatal = 1;
1580	+	simError();
1581	+	}
1582	+
1583	+	if( globals->haveTauThermostat() )
1584	+	myNPTfZCons->setTauThermostat( globals->getTauThermostat() );
1585	+	else{
1586	+	sprintf( painCave.errMsg,
1587	+	"SimSetup error: If you use an NPT\n"
1588	+	"    ensemble, you must set tauThermostat.\n");
1589	+	painCave.isFatal = 1;
1590	+	simError();
1591	+	}
1592	+
1593	+	if( globals->haveTauBarostat() )
1594	+	myNPTfZCons->setTauBarostat( globals->getTauBarostat() );
1595	+	else{
1596	+	sprintf( painCave.errMsg,
1597	+	"SimSetup error: If you use an NPT\n"
1598	+	"    ensemble, you must set tauBarostat.\n");
1599	+	painCave.isFatal = 1;
1600	+	simError();
1601	+	}
1602	+
1603	+	break;
1604	+
1605	+	case NPTimZCONS_ENS:
1606	+
1607	+	setupZConstraint();
1608	+
1609	+	myNPTimZCons = new ZConstraint<NPTim<RealIntegrator> >( info, the_ff );
1610	+	myNPTimZCons->setTargetTemp( globals->getTargetTemp());
1611	+
1612	+	if (globals->haveTargetPressure())
1613	+	myNPTimZCons->setTargetPressure(globals->getTargetPressure());
1614	+	else {
1615	+	sprintf( painCave.errMsg,
1616	+	"SimSetup error: If you use a constant pressure\n"
1617	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1618	+	painCave.isFatal = 1;
1619	+	simError();
1620	+	}
1621	+
1622	+	if( globals->haveTauThermostat() )
1623	+	myNPTimZCons->setTauThermostat( globals->getTauThermostat() );
1624	+	else{
1625	+	sprintf( painCave.errMsg,
1626	+	"SimSetup error: If you use an NPT\n"
1627	+	"    ensemble, you must set tauThermostat.\n");
1628	+	painCave.isFatal = 1;
1629	+	simError();
1630	+	}
1631	+
1632	+	if( globals->haveTauBarostat() )
1633	+	myNPTimZCons->setTauBarostat( globals->getTauBarostat() );
1634	+	else{
1635	+	sprintf( painCave.errMsg,
1636	+	"SimSetup error: If you use an NPT\n"
1637	+	"    ensemble, you must set tauBarostat.\n");
1638	+	painCave.isFatal = 1;
1639	+	simError();
1640	+	}
1641	+
1642	+	break;
1643	+
1644	+	case NPTfmZCONS_ENS:
1645	+
1646	+	setupZConstraint();
1647	+
1648	+	myNPTfmZCons = new ZConstraint<NPTfm<RealIntegrator> >( info, the_ff );
1649	+	myNPTfmZCons->setTargetTemp( globals->getTargetTemp());
1650	+
1651	+	if (globals->haveTargetPressure())
1652	+	myNPTfmZCons->setTargetPressure(globals->getTargetPressure());
1653	+	else {
1654	+	sprintf( painCave.errMsg,
1655	+	"SimSetup error: If you use a constant pressure\n"
1656	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1657	+	painCave.isFatal = 1;
1658	+	simError();
1659	+	}
1660	+
1661	+	if( globals->haveTauThermostat() )
1662	+	myNPTfmZCons->setTauThermostat( globals->getTauThermostat() );
1663	+	else{
1664	+	sprintf( painCave.errMsg,
1665	+	"SimSetup error: If you use an NPT\n"
1666	+	"    ensemble, you must set tauThermostat.\n");
1667	+	painCave.isFatal = 1;
1668	+	simError();
1669	+	}
1670	+
1671	+	if( globals->haveTauBarostat() )
1672	+	myNPTfmZCons->setTauBarostat( globals->getTauBarostat() );
1673	+	else{
1674	+	sprintf( painCave.errMsg,
1675	+	"SimSetup error: If you use an NPT\n"
1676	+	"    ensemble, you must set tauBarostat.\n");
1677	+	painCave.isFatal = 1;
1678	+	simError();
1679	+	}
1680	+	break;
1681	+
1682	+
1683	+
1684	+	default:
1685	+	sprintf( painCave.errMsg,
1686	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1687	+	painCave.isFatal = 1;
1688	+	simError();
1689	+	}
1690	+
1691	+	}
1692	+
1693	+	void SimSetup::initFortran( void ){
1694	+
1695	+	info->refreshSim();
1696	+
1697	+	if( !strcmp( info->mixingRule, "standard") ){
1698	+	the_ff->initForceField( LB_MIXING_RULE );
1699	+	}
1700	+	else if( !strcmp( info->mixingRule, "explicit") ){
1701	+	the_ff->initForceField( EXPLICIT_MIXING_RULE );
1702	+	}
1703	+	else{
1704	+	sprintf( painCave.errMsg,
1705	+	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
1706	+	info->mixingRule );
1707	+	painCave.isFatal = 1;
1708	+	simError();
1709	+	}
1710	+
1711	+
1712	+	#ifdef IS_MPI
1713	+	strcpy( checkPointMsg,
1714	+	"Successfully intialized the mixingRule for Fortran." );
1715	+	MPIcheckPoint();
1716	+	#endif // is_mpi
1717	+
1718	+	}
1719	+
1720	+	void SimSetup::setupZConstraint()
1721	+	{
1722	+	if(globals->haveZConsTime()){
1723	+
1724	+	//add sample time of z-constraint  into SimInfo's property list
1725	+	DoubleData* zconsTimeProp = new DoubleData();
1726	+	zconsTimeProp->setID("zconstime");
1727	+	zconsTimeProp->setData(globals->getZConsTime());
1728	+	info->addProperty(zconsTimeProp);
1729	+	}
1730	+	else{
1731	+	sprintf( painCave.errMsg,
1732	+	"ZConstraint error: If you use an ZConstraint\n"
1733	+	" , you must set sample time.\n");
1734	+	painCave.isFatal = 1;
1735	+	simError();
1736	+	}
1737	+
1738	+	if(globals->haveIndexOfAllZConsMols()){
1739	+
1740	+	//add index of z-constraint molecules into SimInfo's property list
1741	+	vector<int> tempIndex = globals->getIndexOfAllZConsMols();
1742	+
1743	+	//sort the index
1744	+	sort(tempIndex.begin(), tempIndex.end());
1745	+
1746	+	IndexData* zconsIndex = new IndexData();
1747	+	zconsIndex->setID("zconsindex");
1748	+	zconsIndex->setIndexData(tempIndex);
1749	+	info->addProperty(zconsIndex);
1750	+	}
1751	+	else{
1752	+	sprintf( painCave.errMsg,
1753	+	"SimSetup error: If you use an ZConstraint\n"
1754	+	" , you must set index of z-constraint molecules.\n");
1755	+	painCave.isFatal = 1;
1756	+	simError();
1757	+
1758	+	}
1759	+
1760	+	//Determine the name of ouput file and add it into SimInfo's property list
1761	+	//Be careful, do not use inFileName, since it is a pointer which
1762	+	//point to a string at master node, and slave nodes do not contain that string
1763	+
1764	+	string zconsOutput(info->finalName);
1765	+
1766	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1767	+
1768	+	StringData* zconsFilename = new StringData();
1769	+	zconsFilename->setID("zconsfilename");
1770	+	zconsFilename->setData(zconsOutput);
1771	+
1772	+	info->addProperty(zconsFilename);
1773	+
1774	+	}

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