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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 489 by mmeineke, Thu Apr 10 20:08:56 2003 UTC vs.
Revision 670 by mmeineke, Thu Aug 7 21:47:18 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 62 | Line 97 | void SimSetup::createSim( void ){
97
98		#endif // is_mpi
99
100	<	void SimSetup::createSim( void ){
100	>	void SimSetup::createSim(void){
101
102	<	MakeStamps *the_stamps;
103	<	Globals* the_globals;
104	<	ExtendedSystem* the_extendedsystem;
105	<	int i, j;
102	>	int i, j, k, globalAtomIndex;
103	>
104	>	// gather all of the information from the Bass file
105	>
106	>	gatherInfo();
107
108	<	// get the stamps and globals;
73	<	the_stamps = stamps;
74	<	the_globals = globals;
108	>	// creation of complex system objects
109
110	<	// set the easy ones first
77	<	simnfo->target_temp = the_globals->getTargetTemp();
78	<	simnfo->dt = the_globals->getDt();
79	<	simnfo->run_time = the_globals->getRunTime();
110	>	sysObjectsCreation();
111
112	<	// get the ones we know are there, yet still may need some work.
113	<	n_components = the_globals->getNComponents();
114	<	strcpy( force_field, the_globals->getForceField() );
112	>	// check on the post processing info
113	>
114	>	finalInfoCheck();
115
116	<	// get the ensemble and set up an extended system if we need it:
86	<	strcpy( ensemble, the_globals->getEnsemble() );
87	<	if( !strcasecmp( ensemble, "NPT" ) ) {
88	<	the_extendedsystem = new ExtendedSystem( simnfo );
89	<	the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
90	<	if (the_globals->haveTargetPressure())
91	<	the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
92	<	else {
93	<	sprintf( painCave.errMsg,
94	<	"SimSetup error: If you use the constant pressure\n"
95	<	"    ensemble, you must set targetPressure.\n"
96	<	"    This was found in the BASS file.\n");
97	<	painCave.isFatal = 1;
98	<	simError();
99	<	}
116	>	// initialize the system coordinates
117
118	<	if (the_globals->haveTauThermostat())
102	<	the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
103	<	else if (the_globals->haveQmass())
104	<	the_extendedsystem->setQmass(the_globals->getQmass());
105	<	else {
106	<	sprintf( painCave.errMsg,
107	<	"SimSetup error: If you use one of the constant temperature\n"
108	<	"    ensembles, you must set either tauThermostat or qMass.\n"
109	<	"    Neither of these was found in the BASS file.\n");
110	<	painCave.isFatal = 1;
111	<	simError();
112	<	}
118	>	if( !isInfoArray ) initSystemCoords();
119
120	<	if (the_globals->haveTauBarostat())
121	<	the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
122	<	else {
120	>	// make the output filenames
121	>
122	>	makeOutNames();
123	>
124	>	// make the integrator
125	>
126	>	makeIntegrator();
127	>
128	>	#ifdef IS_MPI
129	>	mpiSim->mpiRefresh();
130	>	#endif
131	>
132	>	// initialize the Fortran
133	>
134	>	initFortran();
135	>
136	>
137	>
138	>	}
139	>
140	>
141	>	void SimSetup::makeMolecules( void ){
142	>
143	>	int k,l;
144	>	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
145	>	molInit molInfo;
146	>	DirectionalAtom* dAtom;
147	>	LinkedAssign* extras;
148	>	LinkedAssign* current_extra;
149	>	AtomStamp* currentAtom;
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 atoms
165	>
166	>	double ux, uy, uz, u, uSqr;
167	>
168	>	for(k=0; k<nInfo; k++){
169	>
170	>	the_ff->setSimInfo( &(info[k]) );
171	>
172	>	atomOffset = 0;
173	>	excludeOffset = 0;
174	>	for(i=0; i<info[k].n_mol; i++){
175	>
176	>	stampID = info[k].molecules[i].getStampID();
177	>
178	>	molInfo.nAtoms    = comp_stamps[stampID]->getNAtoms();
179	>	molInfo.nBonds    = comp_stamps[stampID]->getNBonds();
180	>	molInfo.nBends    = comp_stamps[stampID]->getNBends();
181	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
182	>	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
183	>
184	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
185	>	molInfo.myExcludes = &(info[k].excludes[excludeOffset]);
186	>	molInfo.myBonds = new Bond*[molInfo.nBonds];
187	>	molInfo.myBends = new Bend*[molInfo.nBends];
188	>	molInfo.myTorsions = new Torsion*[molInfo.nTorsions];
189	>
190	>	theBonds = new bond_pair[molInfo.nBonds];
191	>	theBends = new bend_set[molInfo.nBends];
192	>	theTorsions = new torsion_set[molInfo.nTorsions];
193	>
194	>	// make the Atoms
195	>
196	>	for(j=0; j<molInfo.nAtoms; j++){
197	>
198	>	currentAtom = comp_stamps[stampID]->getAtom( j );
199	>	if( currentAtom->haveOrientation() ){
200	>
201	>	dAtom = new DirectionalAtom( (j + atomOffset),
202	>	info[k].getConfiguration() );
203	>	info[k].n_oriented++;
204	>	molInfo.myAtoms[j] = dAtom;
205	>
206	>	ux = currentAtom->getOrntX();
207	>	uy = currentAtom->getOrntY();
208	>	uz = currentAtom->getOrntZ();
209	>
210	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
211	>
212	>	u = sqrt( uSqr );
213	>	ux = ux / u;
214	>	uy = uy / u;
215	>	uz = uz / u;
216	>
217	>	dAtom->setSUx( ux );
218	>	dAtom->setSUy( uy );
219	>	dAtom->setSUz( uz );
220	>	}
221	>	else{
222	>	molInfo.myAtoms[j] = new GeneralAtom( (j + atomOffset),
223	>	info[k].getConfiguration() );
224	>	}
225	>	molInfo.myAtoms[j]->setType( currentAtom->getType() );
226	>
227	>	#ifdef IS_MPI
228	>
229	>	molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
230	>
231	>	#endif // is_mpi
232	>	}
233	>
234	>	// make the bonds
235	>	for(j=0; j<molInfo.nBonds; j++){
236	>
237	>	currentBond = comp_stamps[stampID]->getBond( j );
238	>	theBonds[j].a = currentBond->getA() + atomOffset;
239	>	theBonds[j].b = currentBond->getB() + atomOffset;
240	>
241	>	exI = theBonds[j].a;
242	>	exJ = theBonds[j].b;
243	>
244	>	// exclude_I must always be the smaller of the pair
245	>	if( exI > exJ ){
246	>	tempEx = exI;
247	>	exI = exJ;
248	>	exJ = tempEx;
249	>	}
250	>	#ifdef IS_MPI
251	>	tempEx = exI;
252	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
253	>	tempEx = exJ;
254	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
255	>
256	>	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
257	>	#else  // isn't MPI
258	>
259	>	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
260	>	#endif  //is_mpi
261	>	}
262	>	excludeOffset += molInfo.nBonds;
263	>
264	>	//make the bends
265	>	for(j=0; j<molInfo.nBends; j++){
266	>
267	>	currentBend = comp_stamps[stampID]->getBend( j );
268	>	theBends[j].a = currentBend->getA() + atomOffset;
269	>	theBends[j].b = currentBend->getB() + atomOffset;
270	>	theBends[j].c = currentBend->getC() + atomOffset;
271	>
272	>	if( currentBend->haveExtras() ){
273	>
274	>	extras = currentBend->getExtras();
275	>	current_extra = extras;
276	>
277	>	while( current_extra != NULL ){
278	>	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
279	>
280	>	switch( current_extra->getType() ){
281	>
282	>	case 0:
283	>	theBends[j].ghost =
284	>	current_extra->getInt() + atomOffset;
285	>	theBends[j].isGhost = 1;
286	>	break;
287	>
288	>	case 1:
289	>	theBends[j].ghost =
290	>	(int)current_extra->getDouble() + atomOffset;
291	>	theBends[j].isGhost = 1;
292	>	break;
293	>
294	>	default:
295	>	sprintf( painCave.errMsg,
296	>	"SimSetup Error: ghostVectorSource was neither a "
297	>	"double nor an int.\n"
298	>	"-->Bend[%d] in %s\n",
299	>	j, comp_stamps[stampID]->getID() );
300	>	painCave.isFatal = 1;
301	>	simError();
302	>	}
303	>	}
304	>
305	>	else{
306	>
307	>	sprintf( painCave.errMsg,
308	>	"SimSetup Error: unhandled bend assignment:\n"
309	>	"    -->%s in Bend[%d] in %s\n",
310	>	current_extra->getlhs(),
311	>	j, comp_stamps[stampID]->getID() );
312	>	painCave.isFatal = 1;
313	>	simError();
314	>	}
315	>
316	>	current_extra = current_extra->getNext();
317	>	}
318	>	}
319	>
320	>	if( !theBends[j].isGhost ){
321	>
322	>	exI = theBends[j].a;
323	>	exJ = theBends[j].c;
324	>	}
325	>	else{
326	>
327	>	exI = theBends[j].a;
328	>	exJ = theBends[j].b;
329	>	}
330	>
331	>	// exclude_I must always be the smaller of the pair
332	>	if( exI > exJ ){
333	>	tempEx = exI;
334	>	exI = exJ;
335	>	exJ = tempEx;
336	>	}
337	>	#ifdef IS_MPI
338	>	tempEx = exI;
339	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
340	>	tempEx = exJ;
341	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
342	>
343	>	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
344	>	#else  // isn't MPI
345	>	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
346	>	#endif  //is_mpi
347	>	}
348	>	excludeOffset += molInfo.nBends;
349	>
350	>	for(j=0; j<molInfo.nTorsions; j++){
351	>
352	>	currentTorsion = comp_stamps[stampID]->getTorsion( j );
353	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
354	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
355	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
356	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
357	>
358	>	exI = theTorsions[j].a;
359	>	exJ = theTorsions[j].d;
360	>
361	>	// exclude_I must always be the smaller of the pair
362	>	if( exI > exJ ){
363	>	tempEx = exI;
364	>	exI = exJ;
365	>	exJ = tempEx;
366	>	}
367	>	#ifdef IS_MPI
368	>	tempEx = exI;
369	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
370	>	tempEx = exJ;
371	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
372	>
373	>	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
374	>	#else  // isn't MPI
375	>	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
376	>	#endif  //is_mpi
377	>	}
378	>	excludeOffset += molInfo.nTorsions;
379	>
380	>
381	>	// send the arrays off to the forceField for init.
382	>
383	>	the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms );
384	>	the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds );
385	>	the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends );
386	>	the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions );
387	>
388	>
389	>	info[k].molecules[i].initialize( molInfo );
390	>
391	>
392	>	atomOffset += molInfo.nAtoms;
393	>	delete[] theBonds;
394	>	delete[] theBends;
395	>	delete[] theTorsions;
396	>	}
397	>	}
398	>
399	>	#ifdef IS_MPI
400	>	sprintf( checkPointMsg, "all molecules initialized succesfully" );
401	>	MPIcheckPoint();
402	>	#endif // is_mpi
403	>
404	>	// clean up the forcefield
405	>
406	>	the_ff->calcRcut();
407	>	the_ff->cleanMe();
408	>
409	>	}
410	>
411	>	void SimSetup::initFromBass( void ){
412	>
413	>	int i, j, k;
414	>	int n_cells;
415	>	double cellx, celly, cellz;
416	>	double temp1, temp2, temp3;
417	>	int n_per_extra;
418	>	int n_extra;
419	>	int have_extra, done;
420	>
421	>	double vel[3];
422	>	vel[0] = 0.0;
423	>	vel[1] = 0.0;
424	>	vel[2] = 0.0;
425	>
426	>	temp1 = (double)tot_nmol / 4.0;
427	>	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
428	>	temp3 = ceil( temp2 );
429	>
430	>	have_extra =0;
431	>	if( temp2 < temp3 ){ // we have a non-complete lattice
432	>	have_extra =1;
433	>
434	>	n_cells = (int)temp3 - 1;
435	>	cellx = info[0].boxL[0] / temp3;
436	>	celly = info[0].boxL[1] / temp3;
437	>	cellz = info[0].boxL[2] / temp3;
438	>	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
439	>	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
440	>	n_per_extra = (int)ceil( temp1 );
441	>
442	>	if( n_per_extra > 4){
443		sprintf( painCave.errMsg,
444	<	"SimSetup error: If you use the constant pressure\n"
445	<	"    ensemble, you must set tauBarostat.\n"
120	<	"    This was found in the BASS file.\n");
444	>	"SimSetup error. There has been an error in constructing"
445	>	" the non-complete lattice.\n" );
446		painCave.isFatal = 1;
447		simError();
448		}
449	+	}
450	+	else{
451	+	n_cells = (int)temp3;
452	+	cellx = info[0].boxL[0] / temp3;
453	+	celly = info[0].boxL[1] / temp3;
454	+	cellz = info[0].boxL[2] / temp3;
455	+	}
456
457	<	} else if ( !strcasecmp( ensemble, "NVT") ) {
458	<	the_extendedsystem = new ExtendedSystem( simnfo );
459	<	the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
457	>	current_mol = 0;
458	>	current_comp_mol = 0;
459	>	current_comp = 0;
460	>	current_atom_ndx = 0;
461
462	<	if (the_globals->haveTauThermostat())
463	<	the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
464	<	else if (the_globals->haveQmass())
465	<	the_extendedsystem->setQmass(the_globals->getQmass());
466	<	else {
462	>	for( i=0; i < n_cells ; i++ ){
463	>	for( j=0; j < n_cells; j++ ){
464	>	for( k=0; k < n_cells; k++ ){
465	>
466	>	makeElement( i * cellx,
467	>	j * celly,
468	>	k * cellz );
469	>
470	>	makeElement( i * cellx + 0.5 * cellx,
471	>	j * celly + 0.5 * celly,
472	>	k * cellz );
473	>
474	>	makeElement( i * cellx,
475	>	j * celly + 0.5 * celly,
476	>	k * cellz + 0.5 * cellz );
477	>
478	>	makeElement( i * cellx + 0.5 * cellx,
479	>	j * celly,
480	>	k * cellz + 0.5 * cellz );
481	>	}
482	>	}
483	>	}
484	>
485	>	if( have_extra ){
486	>	done = 0;
487	>
488	>	int start_ndx;
489	>	for( i=0; i < (n_cells+1) && !done; i++ ){
490	>	for( j=0; j < (n_cells+1) && !done; j++ ){
491	>
492	>	if( i < n_cells ){
493	>
494	>	if( j < n_cells ){
495	>	start_ndx = n_cells;
496	>	}
497	>	else start_ndx = 0;
498	>	}
499	>	else start_ndx = 0;
500	>
501	>	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
502	>
503	>	makeElement( i * cellx,
504	>	j * celly,
505	>	k * cellz );
506	>	done = ( current_mol >= tot_nmol );
507	>
508	>	if( !done && n_per_extra > 1 ){
509	>	makeElement( i * cellx + 0.5 * cellx,
510	>	j * celly + 0.5 * celly,
511	>	k * cellz );
512	>	done = ( current_mol >= tot_nmol );
513	>	}
514	>
515	>	if( !done && n_per_extra > 2){
516	>	makeElement( i * cellx,
517	>	j * celly + 0.5 * celly,
518	>	k * cellz + 0.5 * cellz );
519	>	done = ( current_mol >= tot_nmol );
520	>	}
521	>
522	>	if( !done && n_per_extra > 3){
523	>	makeElement( i * cellx + 0.5 * cellx,
524	>	j * celly,
525	>	k * cellz + 0.5 * cellz );
526	>	done = ( current_mol >= tot_nmol );
527	>	}
528	>	}
529	>	}
530	>	}
531	>	}
532	>
533	>	for( i=0; i<info[0].n_atoms; i++ ){
534	>	info[0].atoms[i]->setVel( vel );
535	>	}
536	>	}
537	>
538	>	void SimSetup::makeElement( double x, double y, double z ){
539	>
540	>	int k;
541	>	AtomStamp* current_atom;
542	>	DirectionalAtom* dAtom;
543	>	double rotMat[3][3];
544	>	double pos[3];
545	>
546	>	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
547	>
548	>	current_atom = comp_stamps[current_comp]->getAtom( k );
549	>	if( !current_atom->havePosition() ){
550		sprintf( painCave.errMsg,
551	<	"SimSetup error: If you use one of the constant temperature\n"
552	<	"    ensembles, you must set either tauThermostat or qMass.\n"
553	<	"    Neither of these was found in the BASS file.\n");
551	>	"SimSetup:initFromBass error.\n"
552	>	"\tComponent %s, atom %s does not have a position specified.\n"
553	>	"\tThe initialization routine is unable to give a start"
554	>	" position.\n",
555	>	comp_stamps[current_comp]->getID(),
556	>	current_atom->getType() );
557		painCave.isFatal = 1;
558		simError();
559		}
560	+
561	+	pos[0] = x + current_atom->getPosX();
562	+	pos[1] = y + current_atom->getPosY();
563	+	pos[2] = z + current_atom->getPosZ();
564	+
565	+	info[0].atoms[current_atom_ndx]->setPos( pos );
566
567	<	} else if ( !strcasecmp( ensemble, "NVE") ) {
143	<	} else {
144	<	sprintf( painCave.errMsg,
145	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
146	<	"reverting to NVE for this simulation.\n",
147	<	ensemble );
148	<	painCave.isFatal = 0;
149	<	simError();
150	<	strcpy( ensemble, "NVE" );
151	<	}
152	<	strcpy( simnfo->ensemble, ensemble );
567	>	if( info[0].atoms[current_atom_ndx]->isDirectional() ){
568
569	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
570	<	simnfo->usePBC = the_globals->getPBC();
571	<
572	<	int usesDipoles = 0;
573	<	if( !strcmp( force_field, "TraPPE_Ex" ) ){
574	<	the_ff = new TraPPE_ExFF();
575	<	usesDipoles = 1;
569	>	dAtom = (DirectionalAtom *)info[0].atoms[current_atom_ndx];
570	>
571	>	rotMat[0][0] = 1.0;
572	>	rotMat[0][1] = 0.0;
573	>	rotMat[0][2] = 0.0;
574	>
575	>	rotMat[1][0] = 0.0;
576	>	rotMat[1][1] = 1.0;
577	>	rotMat[1][2] = 0.0;
578	>
579	>	rotMat[2][0] = 0.0;
580	>	rotMat[2][1] = 0.0;
581	>	rotMat[2][2] = 1.0;
582	>
583	>	dAtom->setA( rotMat );
584	>	}
585	>
586	>	current_atom_ndx++;
587		}
588	<	else if( !strcasecmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
588	>
589	>	current_mol++;
590	>	current_comp_mol++;
591	>
592	>	if( current_comp_mol >= components_nmol[current_comp] ){
593	>
594	>	current_comp_mol = 0;
595	>	current_comp++;
596	>	}
597	>	}
598	>
599	>
600	>	void SimSetup::gatherInfo( void ){
601	>	int i,j,k;
602	>
603	>	ensembleCase = -1;
604	>	ffCase = -1;
605	>
606	>	// set the easy ones first
607	>
608	>	for( i=0; i<nInfo; i++){
609	>	info[i].target_temp = globals->getTargetTemp();
610	>	info[i].dt = globals->getDt();
611	>	info[i].run_time = globals->getRunTime();
612	>	}
613	>	n_components = globals->getNComponents();
614	>
615	>
616	>	// get the forceField
617	>
618	>	strcpy( force_field, globals->getForceField() );
619	>
620	>	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
621	>	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
622	>	else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM;
623		else{
624		sprintf( painCave.errMsg,
625		"SimSetup Error. Unrecognized force field -> %s\n",
#	Line 168 | Line 628 | void SimSetup::createSim( void ){
628		simError();
629		}
630
631	<	#ifdef IS_MPI
172	<	strcpy( checkPointMsg, "ForceField creation successful" );
173	<	MPIcheckPoint();
174	<	#endif // is_mpi
631	>	// get the ensemble
632
633	+	strcpy( ensemble, globals->getEnsemble() );
634	+
635	+	if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
636	+	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
637	+	else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
638	+	ensembleCase = NPTi_ENS;
639	+	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
640	+	else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
641	+	else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
642	+
643	+	else if( !strcasecmp( ensemble, "NVEZCONS")) ensembleCase = NVEZCONS_ENS;
644	+	else if( !strcasecmp( ensemble, "NVTZCONS"))  ensembleCase = NVTZCONS_ENS;
645	+	else if( !strcasecmp( ensemble, "NPTiZCONS") || !strcasecmp( ensemble, "NPTZCONS"))
646	+	ensembleCase = NPTiZCONS_ENS;
647	+	else if( !strcasecmp( ensemble, "NPTfZCONS"))  ensembleCase = NPTfZCONS_ENS;
648	+	else if( !strcasecmp( ensemble, "NPTimZCONS"))  ensembleCase = NPTimZCONS_ENS;
649	+	else if( !strcasecmp( ensemble, "NPTfmZCONS"))  ensembleCase = NPTfmZCONS_ENS;
650
651	+	else{
652	+	sprintf( painCave.errMsg,
653	+	"SimSetup Warning. Unrecognized Ensemble -> %s, "
654	+	"reverting to NVE for this simulation.\n",
655	+	ensemble );
656	+	painCave.isFatal = 0;
657	+	simError();
658	+	strcpy( ensemble, "NVE" );
659	+	ensembleCase = NVE_ENS;
660	+	}
661	+
662	+	for(i=0; i<nInfo; i++){
663	+
664	+	strcpy( info[i].ensemble, ensemble );
665
666	+	// get the mixing rule
667	+
668	+	strcpy( info[i].mixingRule, globals->getMixingRule() );
669	+	info[i].usePBC = globals->getPBC();
670	+	}
671	+
672		// get the components and calculate the tot_nMol and indvidual n_mol
673	<	the_components = the_globals->getComponents();
673	>
674	>	the_components = globals->getComponents();
675		components_nmol = new int[n_components];
181	–	comp_stamps = new MoleculeStamp*[n_components];
676
677	<	if( !the_globals->haveNMol() ){
677	>
678	>	if( !globals->haveNMol() ){
679		// we don't have the total number of molecules, so we assume it is
680		// given in each component
681
#	Line 209 | Line 704 | void SimSetup::createSim( void ){
704		" Please give nMol in the components.\n" );
705		painCave.isFatal = 1;
706		simError();
212	–
213	–
214	–	//     tot_nmol = the_globals->getNMol();
215	–
216	–	//   //we have the total number of molecules, now we check for molfractions
217	–	//     for( i=0; i<n_components; i++ ){
218	–
219	–	//       if( !the_components[i]->haveMolFraction() ){
220	–
221	–	//  if( !the_components[i]->haveNMol() ){
222	–	//    //we have a problem
223	–	//    std::cerr << "SimSetup error. Neither molFraction nor "
224	–	//              << " nMol was given in component
225	–
707		}
708
709	<	#ifdef IS_MPI
229	<	strcpy( checkPointMsg, "Have the number of components" );
230	<	MPIcheckPoint();
231	<	#endif // is_mpi
232	<
233	<	// make an array of molecule stamps that match the components used.
234	<	// also extract the used stamps out into a separate linked list
235	<
236	<	simnfo->nComponents = n_components;
237	<	simnfo->componentsNmol = components_nmol;
238	<	simnfo->compStamps = comp_stamps;
239	<	simnfo->headStamp = new LinkedMolStamp();
709	>	// set the status, sample, and thermal kick times
710
711	<	char* id;
242	<	LinkedMolStamp* headStamp = simnfo->headStamp;
243	<	LinkedMolStamp* currentStamp = NULL;
244	<	for( i=0; i<n_components; i++ ){
711	>	for(i=0; i<nInfo; i++){
712
713	<	id = the_components[i]->getType();
714	<	comp_stamps[i] = NULL;
713	>	if( globals->haveSampleTime() ){
714	>	info[i].sampleTime = globals->getSampleTime();
715	>	info[i].statusTime = info[i].sampleTime;
716	>	info[i].thermalTime = info[i].sampleTime;
717	>	}
718	>	else{
719	>	info[i].sampleTime = globals->getRunTime();
720	>	info[i].statusTime = info[i].sampleTime;
721	>	info[i].thermalTime = info[i].sampleTime;
722	>	}
723
724	<	// check to make sure the component isn't already in the list
724	>	if( globals->haveStatusTime() ){
725	>	info[i].statusTime = globals->getStatusTime();
726	>	}
727	>
728	>	if( globals->haveThermalTime() ){
729	>	info[i].thermalTime = globals->getThermalTime();
730	>	}
731
732	<	comp_stamps[i] = headStamp->match( id );
733	<	if( comp_stamps[i] == NULL ){
732	>	// check for the temperature set flag
733	>
734	>	if( globals->haveTempSet() ) info[i].setTemp = globals->getTempSet();
735	>
736	>	// get some of the tricky things that may still be in the globals
737	>
738	>	double boxVector[3];
739	>	if( globals->haveBox() ){
740	>	boxVector[0] = globals->getBox();
741	>	boxVector[1] = globals->getBox();
742	>	boxVector[2] = globals->getBox();
743
744	<	// extract the component from the list;
744	>	info[i].setBox( boxVector );
745	>	}
746	>	else if( globals->haveDensity() ){
747
748	<	currentStamp = the_stamps->extractMolStamp( id );
749	<	if( currentStamp == NULL ){
748	>	double vol;
749	>	vol = (double)tot_nmol / globals->getDensity();
750	>	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
751	>	boxVector[1] = boxVector[0];
752	>	boxVector[2] = boxVector[0];
753	>
754	>	info[i].setBox( boxVector );
755	>	}
756	>	else{
757	>	if( !globals->haveBoxX() ){
758		sprintf( painCave.errMsg,
759	<	"SimSetup error: Component \"%s\" was not found in the "
260	<	"list of declared molecules\n",
261	<	id );
759	>	"SimSetup error, no periodic BoxX size given.\n" );
760		painCave.isFatal = 1;
761		simError();
762		}
763	+	boxVector[0] = globals->getBoxX();
764
765	<	headStamp->add( currentStamp );
766	<	comp_stamps[i] = headStamp->match( id );
765	>	if( !globals->haveBoxY() ){
766	>	sprintf( painCave.errMsg,
767	>	"SimSetup error, no periodic BoxY size given.\n" );
768	>	painCave.isFatal = 1;
769	>	simError();
770	>	}
771	>	boxVector[1] = globals->getBoxY();
772	>
773	>	if( !globals->haveBoxZ() ){
774	>	sprintf( painCave.errMsg,
775	>	"SimSetup error, no periodic BoxZ size given.\n" );
776	>	painCave.isFatal = 1;
777	>	simError();
778	>	}
779	>	boxVector[2] = globals->getBoxZ();
780	>
781	>	info[i].setBox( boxVector );
782		}
269	–	}
783
784	+	}
785	+
786		#ifdef IS_MPI
787	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
787	>	strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" );
788		MPIcheckPoint();
789		#endif // is_mpi
275	–
790
791	+	}
792
793
794	<	// caclulate the number of atoms, bonds, bends and torsions
794	>	void SimSetup::finalInfoCheck( void ){
795	>	int index;
796	>	int usesDipoles;
797	>	int i;
798
799	<	tot_atoms = 0;
800	<	tot_bonds = 0;
283	<	tot_bends = 0;
284	<	tot_torsions = 0;
285	<	for( i=0; i<n_components; i++ ){
799	>	for(i=0; i<nInfo; i++){
800	>	// check electrostatic parameters
801
802	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
803	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
804	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
805	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
806	<	}
807	<
808	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
294	<
295	<	simnfo->n_atoms = tot_atoms;
296	<	simnfo->n_bonds = tot_bonds;
297	<	simnfo->n_bends = tot_bends;
298	<	simnfo->n_torsions = tot_torsions;
299	<	simnfo->n_SRI = tot_SRI;
300	<	simnfo->n_mol = tot_nmol;
301	<
302	<
802	>	index = 0;
803	>	usesDipoles = 0;
804	>	while( (index < info[i].n_atoms) && !usesDipoles ){
805	>	usesDipoles = (info[i].atoms[index])->hasDipole();
806	>	index++;
807	>	}
808	>
809		#ifdef IS_MPI
810	<
811	<	// divide the molecules among processors here.
810	>	int myUse = usesDipoles;
811	>	MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD );
812	>	#endif //is_mpi
813	>
814	>	double theEcr, theEst;
815
816	<	mpiSim = new mpiSimulation( simnfo );
817	<
818	<
816	>	if (globals->getUseRF() ) {
817	>	info[i].useReactionField = 1;
818	>
819	>	if( !globals->haveECR() ){
820	>	sprintf( painCave.errMsg,
821	>	"SimSetup Warning: using default value of 1/2 the smallest "
822	>	"box length for the electrostaticCutoffRadius.\n"
823	>	"I hope you have a very fast processor!\n");
824	>	painCave.isFatal = 0;
825	>	simError();
826	>	double smallest;
827	>	smallest = info[i].boxL[0];
828	>	if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1];
829	>	if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2];
830	>	theEcr = 0.5 * smallest;
831	>	} else {
832	>	theEcr = globals->getECR();
833	>	}
834	>
835	>	if( !globals->haveEST() ){
836	>	sprintf( painCave.errMsg,
837	>	"SimSetup Warning: using default value of 0.05 * the "
838	>	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
839	>	);
840	>	painCave.isFatal = 0;
841	>	simError();
842	>	theEst = 0.05 * theEcr;
843	>	} else {
844	>	theEst= globals->getEST();
845	>	}
846	>
847	>	info[i].setEcr( theEcr, theEst );
848	>
849	>	if(!globals->haveDielectric() ){
850	>	sprintf( painCave.errMsg,
851	>	"SimSetup Error: You are trying to use Reaction Field without"
852	>	"setting a dielectric constant!\n"
853	>	);
854	>	painCave.isFatal = 1;
855	>	simError();
856	>	}
857	>	info[i].dielectric = globals->getDielectric();
858	>	}
859	>	else {
860	>	if (usesDipoles) {
861	>
862	>	if( !globals->haveECR() ){
863	>	sprintf( painCave.errMsg,
864	>	"SimSetup Warning: using default value of 1/2 the smallest "
865	>	"box length for the electrostaticCutoffRadius.\n"
866	>	"I hope you have a very fast processor!\n");
867	>	painCave.isFatal = 0;
868	>	simError();
869	>	double smallest;
870	>	smallest = info[i].boxL[0];
871	>	if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1];
872	>	if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2];
873	>	theEcr = 0.5 * smallest;
874	>	} else {
875	>	theEcr = globals->getECR();
876	>	}
877	>
878	>	if( !globals->haveEST() ){
879	>	sprintf( painCave.errMsg,
880	>	"SimSetup Warning: using default value of 0.05 * the "
881	>	"electrostaticCutoffRadius for the "
882	>	"electrostaticSkinThickness\n"
883	>	);
884	>	painCave.isFatal = 0;
885	>	simError();
886	>	theEst = 0.05 * theEcr;
887	>	} else {
888	>	theEst= globals->getEST();
889	>	}
890	>
891	>	info[i].setEcr( theEcr, theEst );
892	>	}
893	>	}
894	>	}
895
896	<	globalIndex = mpiSim->divideLabor();
896	>	#ifdef IS_MPI
897	>	strcpy( checkPointMsg, "post processing checks out" );
898	>	MPIcheckPoint();
899	>	#endif // is_mpi
900
901	<	// set up the local variables
314	<
315	<	int localMol, allMol;
316	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
901	>	}
902
903	<	int* mol2proc = mpiSim->getMolToProcMap();
904	<	int* molCompType = mpiSim->getMolComponentType();
903	>	void SimSetup::initSystemCoords( void ){
904	>	int i;
905
906	<	allMol = 0;
322	<	localMol = 0;
323	<	local_atoms = 0;
324	<	local_bonds = 0;
325	<	local_bends = 0;
326	<	local_torsions = 0;
327	<	for( i=0; i<n_components; i++ ){
906	>	std::cerr << "Setting atom Coords\n";
907
908	<	for( j=0; j<components_nmol[i]; j++ ){
330	<
331	<	if( mol2proc[allMol] == worldRank ){
332	<
333	<	local_atoms +=    comp_stamps[i]->getNAtoms();
334	<	local_bonds +=    comp_stamps[i]->getNBonds();
335	<	local_bends +=    comp_stamps[i]->getNBends();
336	<	local_torsions += comp_stamps[i]->getNTorsions();
337	<	localMol++;
338	<	}
339	<	allMol++;
340	<	}
341	<	}
342	<	local_SRI = local_bonds + local_bends + local_torsions;
908	>	(info[0].getConfiguration())->createArrays( info[0].n_atoms );
909
910	<
345	<	simnfo->n_atoms = mpiSim->getMyNlocal();
910	>	for(i=0; i<info[0].n_atoms; i++) info[0].atoms[i]->setCoords();
911
912	<	if( local_atoms != simnfo->n_atoms ){
912	>	if( globals->haveInitialConfig() ){
913	>
914	>	InitializeFromFile* fileInit;
915	>	#ifdef IS_MPI // is_mpi
916	>	if( worldRank == 0 ){
917	>	#endif //is_mpi
918	>	fileInit = new InitializeFromFile( globals->getInitialConfig() );
919	>	#ifdef IS_MPI
920	>	}else fileInit = new InitializeFromFile( NULL );
921	>	#endif
922	>	fileInit->readInit( info ); // default velocities on
923	>
924	>	delete fileInit;
925	>	}
926	>	else{
927	>
928	>	#ifdef IS_MPI
929	>
930	>	// no init from bass
931	>
932		sprintf( painCave.errMsg,
933	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
934	<	" localAtom (%d) are not equal.\n",
351	<	simnfo->n_atoms,
352	<	local_atoms );
353	<	painCave.isFatal = 1;
933	>	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
934	>	painCave.isFatal;
935		simError();
936	+
937	+	#else
938	+
939	+	initFromBass();
940	+
941	+
942	+	#endif
943		}
356	–
357	–	simnfo->n_bonds = local_bonds;
358	–	simnfo->n_bends = local_bends;
359	–	simnfo->n_torsions = local_torsions;
360	–	simnfo->n_SRI = local_SRI;
361	–	simnfo->n_mol = localMol;
362	–
363	–	strcpy( checkPointMsg, "Passed nlocal consistency check." );
364	–	MPIcheckPoint();
944
945	<
945	>	#ifdef IS_MPI
946	>	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
947	>	MPIcheckPoint();
948		#endif // is_mpi
949
950	+	}
951
370	–	// create the atom and short range interaction arrays
952
953	<	Atom::createArrays(simnfo->n_atoms);
373	<	the_atoms = new Atom*[simnfo->n_atoms];
374	<	the_molecules = new Molecule[simnfo->n_mol];
375	<	int molIndex;
376	<
377	<	// initialize the molecule's stampID's
378	<
379	<	#ifdef IS_MPI
953	>	void SimSetup::makeOutNames( void ){
954
955	+	int k;
956
382	–	molIndex = 0;
383	–	for(i=0; i<mpiSim->getTotNmol(); i++){
384	–
385	–	if(mol2proc[i] == worldRank ){
386	–	the_molecules[molIndex].setStampID( molCompType[i] );
387	–	the_molecules[molIndex].setMyIndex( molIndex );
388	–	the_molecules[molIndex].setGlobalIndex( i );
389	–	molIndex++;
390	–	}
391	–	}
392	–
393	–	#else // is_mpi
957
958	<	molIndex = 0;
396	<	for(i=0; i<n_components; i++){
397	<	for(j=0; j<components_nmol[i]; j++ ){
398	<	the_molecules[molIndex].setStampID( i );
399	<	the_molecules[molIndex].setMyIndex( molIndex );
400	<	the_molecules[molIndex].setGlobalIndex( molIndex );
401	<	molIndex++;
402	<	}
403	<	}
404	<
958	>	for(k=0; k<nInfo; k++){
959
960	+	#ifdef IS_MPI
961	+	if( worldRank == 0 ){
962		#endif // is_mpi
963	<
964	<
965	<	if( simnfo->n_SRI ){
966	<
967	<	Exclude::createArray(simnfo->n_SRI);
968	<	the_excludes = new Exclude*[simnfo->n_SRI];
969	<	for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
970	<	simnfo->globalExcludes = new int;
971	<	simnfo->n_exclude = simnfo->n_SRI;
963	>
964	>	if( globals->haveFinalConfig() ){
965	>	strcpy( info[k].finalName, globals->getFinalConfig() );
966	>	}
967	>	else{
968	>	strcpy( info[k].finalName, inFileName );
969	>	char* endTest;
970	>	int nameLength = strlen( info[k].finalName );
971	>	endTest = &(info[k].finalName[nameLength - 5]);
972	>	if( !strcmp( endTest, ".bass" ) ){
973	>	strcpy( endTest, ".eor" );
974	>	}
975	>	else if( !strcmp( endTest, ".BASS" ) ){
976	>	strcpy( endTest, ".eor" );
977	>	}
978	>	else{
979	>	endTest = &(info[k].finalName[nameLength - 4]);
980	>	if( !strcmp( endTest, ".bss" ) ){
981	>	strcpy( endTest, ".eor" );
982	>	}
983	>	else if( !strcmp( endTest, ".mdl" ) ){
984	>	strcpy( endTest, ".eor" );
985	>	}
986	>	else{
987	>	strcat( info[k].finalName, ".eor" );
988	>	}
989	>	}
990	>	}
991	>
992	>	// make the sample and status out names
993	>
994	>	strcpy( info[k].sampleName, inFileName );
995	>	char* endTest;
996	>	int nameLength = strlen( info[k].sampleName );
997	>	endTest = &(info[k].sampleName[nameLength - 5]);
998	>	if( !strcmp( endTest, ".bass" ) ){
999	>	strcpy( endTest, ".dump" );
1000	>	}
1001	>	else if( !strcmp( endTest, ".BASS" ) ){
1002	>	strcpy( endTest, ".dump" );
1003	>	}
1004	>	else{
1005	>	endTest = &(info[k].sampleName[nameLength - 4]);
1006	>	if( !strcmp( endTest, ".bss" ) ){
1007	>	strcpy( endTest, ".dump" );
1008	>	}
1009	>	else if( !strcmp( endTest, ".mdl" ) ){
1010	>	strcpy( endTest, ".dump" );
1011	>	}
1012	>	else{
1013	>	strcat( info[k].sampleName, ".dump" );
1014	>	}
1015	>	}
1016	>
1017	>	strcpy( info[k].statusName, inFileName );
1018	>	nameLength = strlen( info[k].statusName );
1019	>	endTest = &(info[k].statusName[nameLength - 5]);
1020	>	if( !strcmp( endTest, ".bass" ) ){
1021	>	strcpy( endTest, ".stat" );
1022	>	}
1023	>	else if( !strcmp( endTest, ".BASS" ) ){
1024	>	strcpy( endTest, ".stat" );
1025	>	}
1026	>	else{
1027	>	endTest = &(info[k].statusName[nameLength - 4]);
1028	>	if( !strcmp( endTest, ".bss" ) ){
1029	>	strcpy( endTest, ".stat" );
1030	>	}
1031	>	else if( !strcmp( endTest, ".mdl" ) ){
1032	>	strcpy( endTest, ".stat" );
1033	>	}
1034	>	else{
1035	>	strcat( info[k].statusName, ".stat" );
1036	>	}
1037	>	}
1038	>
1039	>	#ifdef IS_MPI
1040	>	}
1041	>	#endif // is_mpi
1042		}
1043	<	else{
418	<
419	<	Exclude::createArray( 1 );
420	<	the_excludes = new Exclude*;
421	<	the_excludes[0] = new Exclude(0);
422	<	the_excludes[0]->setPair( 0,0 );
423	<	simnfo->globalExcludes = new int;
424	<	simnfo->globalExcludes[0] = 0;
425	<	simnfo->n_exclude = 0;
426	<	}
1043	>	}
1044
428	–	// set the arrays into the SimInfo object
1045
1046	<	simnfo->atoms = the_atoms;
1047	<	simnfo->molecules = the_molecules;
1048	<	simnfo->nGlobalExcludes = 0;
1049	<	simnfo->excludes = the_excludes;
1046	>	void SimSetup::sysObjectsCreation( void ){
1047	>
1048	>	int i,k;
1049	>
1050	>	// create the forceField
1051	>
1052	>	createFF();
1053
1054	+	// extract componentList
1055
1056	<	// get some of the tricky things that may still be in the globals
1056	>	compList();
1057
1058	+	// calc the number of atoms, bond, bends, and torsions
1059	+
1060	+	calcSysValues();
1061	+
1062	+	#ifdef IS_MPI
1063	+	// divide the molecules among the processors
1064
1065	<	if( the_globals->haveBox() ){
1066	<	simnfo->box_x = the_globals->getBox();
1067	<	simnfo->box_y = the_globals->getBox();
1068	<	simnfo->box_z = the_globals->getBox();
1069	<	}
1070	<	else if( the_globals->haveDensity() ){
1065	>	mpiMolDivide();
1066	>	#endif //is_mpi
1067	>
1068	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1069	>
1070	>	makeSysArrays();
1071
1072	<	double vol;
1073	<	vol = (double)tot_nmol / the_globals->getDensity();
1074	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
1075	<	simnfo->box_y = simnfo->box_x;
1076	<	simnfo->box_z = simnfo->box_x;
1077	<	}
1078	<	else{
1079	<	if( !the_globals->haveBoxX() ){
454	<	sprintf( painCave.errMsg,
455	<	"SimSetup error, no periodic BoxX size given.\n" );
456	<	painCave.isFatal = 1;
457	<	simError();
1072	>	// make and initialize the molecules (all but atomic coordinates)
1073	>
1074	>	makeMolecules();
1075	>
1076	>	for(k=0; k<nInfo; k++){
1077	>	info[k].identArray = new int[info[k].n_atoms];
1078	>	for(i=0; i<info[k].n_atoms; i++){
1079	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1080		}
1081	<	simnfo->box_x = the_globals->getBoxX();
1081	>	}
1082	>	}
1083
461	–	if( !the_globals->haveBoxY() ){
462	–	sprintf( painCave.errMsg,
463	–	"SimSetup error, no periodic BoxY size given.\n" );
464	–	painCave.isFatal = 1;
465	–	simError();
466	–	}
467	–	simnfo->box_y = the_globals->getBoxY();
1084
1085	<	if( !the_globals->haveBoxZ() ){
1086	<	sprintf( painCave.errMsg,
1087	<	"SimSetup error, no periodic BoxZ size given.\n" );
1088	<	painCave.isFatal = 1;
1089	<	simError();
1090	<	}
1091	<	simnfo->box_z = the_globals->getBoxZ();
1085	>	void SimSetup::createFF( void ){
1086	>
1087	>	switch( ffCase ){
1088	>
1089	>	case FF_DUFF:
1090	>	the_ff = new DUFF();
1091	>	break;
1092	>
1093	>	case FF_LJ:
1094	>	the_ff = new LJFF();
1095	>	break;
1096	>
1097	>	case FF_EAM:
1098	>	the_ff = new EAM_FF();
1099	>	break;
1100	>
1101	>	default:
1102	>	sprintf( painCave.errMsg,
1103	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1104	>	painCave.isFatal = 1;
1105	>	simError();
1106		}
1107
1108		#ifdef IS_MPI
1109	<	strcpy( checkPointMsg, "Box size set up" );
1109	>	strcpy( checkPointMsg, "ForceField creation successful" );
1110		MPIcheckPoint();
1111		#endif // is_mpi
1112
1113	+	}
1114
484	–	// initialize the arrays
1115
1116	<	the_ff->setSimInfo( simnfo );
1116	>	void SimSetup::compList( void ){
1117
1118	<	makeMolecules();
1119	<	simnfo->identArray = new int[simnfo->n_atoms];
1120	<	simnfo->molMembershipArray = new int[simnfo->n_atoms];
1121	<	for(i=0; i<simnfo->n_atoms; i++){
1122	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
493	<	}
494	<	for(i=0; i< simnfo->n_mol; i++) {
495	<	the_molecules[i].atomicRollCall(simnfo->molMembershipArray);
496	<	}
1118	>	int i;
1119	>	char* id;
1120	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1121	>	LinkedMolStamp* currentStamp = NULL;
1122	>	comp_stamps = new MoleculeStamp*[n_components];
1123
1124	<	if (the_globals->getUseRF() ) {
1125	<	simnfo->useReactionField = 1;
1124	>	// make an array of molecule stamps that match the components used.
1125	>	// also extract the used stamps out into a separate linked list
1126
1127	<	if( !the_globals->haveECR() ){
1128	<	sprintf( painCave.errMsg,
1129	<	"SimSetup Warning: using default value of 1/2 the smallest "
1130	<	"box length for the electrostaticCutoffRadius.\n"
1131	<	"I hope you have a very fast processor!\n");
1132	<	painCave.isFatal = 0;
1133	<	simError();
508	<	double smallest;
509	<	smallest = simnfo->box_x;
510	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
511	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
512	<	simnfo->ecr = 0.5 * smallest;
513	<	} else {
514	<	simnfo->ecr        = the_globals->getECR();
515	<	}
1127	>	for(i=0; i<nInfo; i++){
1128	>	info[i].nComponents = n_components;
1129	>	info[i].componentsNmol = components_nmol;
1130	>	info[i].compStamps = comp_stamps;
1131	>	info[i].headStamp = headStamp;
1132	>	}
1133	>
1134
1135	<	if( !the_globals->haveEST() ){
1136	<	sprintf( painCave.errMsg,
1137	<	"SimSetup Warning: using default value of 0.05 * the "
1138	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
521	<	);
522	<	painCave.isFatal = 0;
523	<	simError();
524	<	simnfo->est = 0.05 * simnfo->ecr;
525	<	} else {
526	<	simnfo->est        = the_globals->getEST();
527	<	}
1135	>	for( i=0; i<n_components; i++ ){
1136	>
1137	>	id = the_components[i]->getType();
1138	>	comp_stamps[i] = NULL;
1139
1140	<	if(!the_globals->haveDielectric() ){
1141	<	sprintf( painCave.errMsg,
1142	<	"SimSetup Error: You are trying to use Reaction Field without"
1143	<	"setting a dielectric constant!\n"
533	<	);
534	<	painCave.isFatal = 1;
535	<	simError();
536	<	}
537	<	simnfo->dielectric = the_globals->getDielectric();
538	<	} else {
539	<	if (usesDipoles) {
1140	>	// check to make sure the component isn't already in the list
1141	>
1142	>	comp_stamps[i] = headStamp->match( id );
1143	>	if( comp_stamps[i] == NULL ){
1144
1145	<	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	<	}
1145	>	// extract the component from the list;
1146
1147	<	if( !the_globals->haveEST() ){
1148	<	sprintf( painCave.errMsg,
1149	<	"SimSetup Warning: using default value of 5%% of the "
1150	<	"electrostaticCutoffRadius for the "
1151	<	"electrostaticSkinThickness\n"
1152	<	);
1153	<	painCave.isFatal = 0;
1154	<	simError();
565	<	simnfo->est = 0.05 * simnfo->ecr;
566	<	} else {
567	<	simnfo->est        = the_globals->getEST();
1147	>	currentStamp = stamps->extractMolStamp( id );
1148	>	if( currentStamp == NULL ){
1149	>	sprintf( painCave.errMsg,
1150	>	"SimSetup error: Component \"%s\" was not found in the "
1151	>	"list of declared molecules\n",
1152	>	id );
1153	>	painCave.isFatal = 1;
1154	>	simError();
1155		}
1156	+
1157	+	headStamp->add( currentStamp );
1158	+	comp_stamps[i] = headStamp->match( id );
1159		}
1160	<	}
1160	>	}
1161
1162		#ifdef IS_MPI
1163	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
1163	>	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
1164		MPIcheckPoint();
1165		#endif // is_mpi
1166
577	–	if( the_globals->haveInitialConfig() ){
578	–
579	–	InitializeFromFile* fileInit;
580	–	#ifdef IS_MPI // is_mpi
581	–	if( worldRank == 0 ){
582	–	#endif //is_mpi
583	–	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
584	–	#ifdef IS_MPI
585	–	}else fileInit = new InitializeFromFile( NULL );
586	–	#endif
587	–	fileInit->read_xyz( simnfo ); // default velocities on
1167
1168	<	delete fileInit;
590	<	}
591	<	else{
1168	>	}
1169
1170	<	#ifdef IS_MPI
1171	<
595	<	// no init from bass
1170	>	void SimSetup::calcSysValues( void ){
1171	>	int i, j, k;
1172
1173	<	sprintf( painCave.errMsg,
598	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
599	<	painCave.isFatal;
600	<	simError();
1173	>	int *molMembershipArray;
1174
1175	<	#else
1175	>	tot_atoms = 0;
1176	>	tot_bonds = 0;
1177	>	tot_bends = 0;
1178	>	tot_torsions = 0;
1179	>	for( i=0; i<n_components; i++ ){
1180	>
1181	>	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
1182	>	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
1183	>	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
1184	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1185	>	}
1186	>
1187	>	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1188	>	molMembershipArray = new int[tot_atoms];
1189	>
1190	>	for(i=0; i<nInfo; i++){
1191	>	info[i].n_atoms = tot_atoms;
1192	>	info[i].n_bonds = tot_bonds;
1193	>	info[i].n_bends = tot_bends;
1194	>	info[i].n_torsions = tot_torsions;
1195	>	info[i].n_SRI = tot_SRI;
1196	>	info[i].n_mol = tot_nmol;
1197	>
1198	>	info[i].molMembershipArray = molMembershipArray;
1199	>	}
1200	>	}
1201
604	–	initFromBass();
605	–
606	–
607	–	#endif
608	–	}
609	–
1202		#ifdef IS_MPI
611	–	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
612	–	MPIcheckPoint();
613	–	#endif // is_mpi
1203
1204	+	void SimSetup::mpiMolDivide( void ){
1205	+
1206	+	int i, j, k;
1207	+	int localMol, allMol;
1208	+	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1209
1210	<
617	<
1210	>	mpiSim = new mpiSimulation( info );
1211
1212	+	globalIndex = mpiSim->divideLabor();
1213
1214	+	// set up the local variables
1215
1216	<	#ifdef IS_MPI
1217	<	if( worldRank == 0 ){
623	<	#endif // is_mpi
624	<
625	<	if( the_globals->haveFinalConfig() ){
626	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
627	<	}
628	<	else{
629	<	strcpy( simnfo->finalName, inFileName );
630	<	char* endTest;
631	<	int nameLength = strlen( simnfo->finalName );
632	<	endTest = &(simnfo->finalName[nameLength - 5]);
633	<	if( !strcmp( endTest, ".bass" ) ){
634	<	strcpy( endTest, ".eor" );
635	<	}
636	<	else if( !strcmp( endTest, ".BASS" ) ){
637	<	strcpy( endTest, ".eor" );
638	<	}
639	<	else{
640	<	endTest = &(simnfo->finalName[nameLength - 4]);
641	<	if( !strcmp( endTest, ".bss" ) ){
642	<	strcpy( endTest, ".eor" );
643	<	}
644	<	else if( !strcmp( endTest, ".mdl" ) ){
645	<	strcpy( endTest, ".eor" );
646	<	}
647	<	else{
648	<	strcat( simnfo->finalName, ".eor" );
649	<	}
650	<	}
651	<	}
652	<
653	<	// make the sample and status out names
654	<
655	<	strcpy( simnfo->sampleName, inFileName );
656	<	char* endTest;
657	<	int nameLength = strlen( simnfo->sampleName );
658	<	endTest = &(simnfo->sampleName[nameLength - 5]);
659	<	if( !strcmp( endTest, ".bass" ) ){
660	<	strcpy( endTest, ".dump" );
661	<	}
662	<	else if( !strcmp( endTest, ".BASS" ) ){
663	<	strcpy( endTest, ".dump" );
664	<	}
665	<	else{
666	<	endTest = &(simnfo->sampleName[nameLength - 4]);
667	<	if( !strcmp( endTest, ".bss" ) ){
668	<	strcpy( endTest, ".dump" );
669	<	}
670	<	else if( !strcmp( endTest, ".mdl" ) ){
671	<	strcpy( endTest, ".dump" );
672	<	}
673	<	else{
674	<	strcat( simnfo->sampleName, ".dump" );
675	<	}
676	<	}
677	<
678	<	strcpy( simnfo->statusName, inFileName );
679	<	nameLength = strlen( simnfo->statusName );
680	<	endTest = &(simnfo->statusName[nameLength - 5]);
681	<	if( !strcmp( endTest, ".bass" ) ){
682	<	strcpy( endTest, ".stat" );
683	<	}
684	<	else if( !strcmp( endTest, ".BASS" ) ){
685	<	strcpy( endTest, ".stat" );
686	<	}
687	<	else{
688	<	endTest = &(simnfo->statusName[nameLength - 4]);
689	<	if( !strcmp( endTest, ".bss" ) ){
690	<	strcpy( endTest, ".stat" );
691	<	}
692	<	else if( !strcmp( endTest, ".mdl" ) ){
693	<	strcpy( endTest, ".stat" );
694	<	}
695	<	else{
696	<	strcat( simnfo->statusName, ".stat" );
697	<	}
698	<	}
699	<
700	<	#ifdef IS_MPI
701	<	}
702	<	#endif // is_mpi
1216	>	mol2proc = mpiSim->getMolToProcMap();
1217	>	molCompType = mpiSim->getMolComponentType();
1218
1219	<	// set the status, sample, and themal kick times
1220	<
1221	<	if( the_globals->haveSampleTime() ){
1222	<	simnfo->sampleTime = the_globals->getSampleTime();
1223	<	simnfo->statusTime = simnfo->sampleTime;
1224	<	simnfo->thermalTime = simnfo->sampleTime;
1225	<	}
711	<	else{
712	<	simnfo->sampleTime = the_globals->getRunTime();
713	<	simnfo->statusTime = simnfo->sampleTime;
714	<	simnfo->thermalTime = simnfo->sampleTime;
715	<	}
1219	>	allMol = 0;
1220	>	localMol = 0;
1221	>	local_atoms = 0;
1222	>	local_bonds = 0;
1223	>	local_bends = 0;
1224	>	local_torsions = 0;
1225	>	globalAtomIndex = 0;
1226
717	–	if( the_globals->haveStatusTime() ){
718	–	simnfo->statusTime = the_globals->getStatusTime();
719	–	}
1227
1228	<	if( the_globals->haveThermalTime() ){
722	<	simnfo->thermalTime = the_globals->getThermalTime();
723	<	}
1228	>	for( i=0; i<n_components; i++ ){
1229
1230	<	// check for the temperature set flag
1230	>	for( j=0; j<components_nmol[i]; j++ ){
1231	>
1232	>	if( mol2proc[allMol] == worldRank ){
1233	>
1234	>	local_atoms +=    comp_stamps[i]->getNAtoms();
1235	>	local_bonds +=    comp_stamps[i]->getNBonds();
1236	>	local_bends +=    comp_stamps[i]->getNBends();
1237	>	local_torsions += comp_stamps[i]->getNTorsions();
1238	>	localMol++;
1239	>	}
1240	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1241	>	info[0].molMembershipArray[globalAtomIndex] = allMol;
1242	>	globalAtomIndex++;
1243	>	}
1244
1245	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
1246	<
729	<
730	<	//   // make the longe range forces and the integrator
731	<
732	<	//   new AllLong( simnfo );
733	<
734	<
735	<	if( !strcmp( force_field, "TraPPE_Ex" ) ){
736	<	new Symplectic(simnfo, the_ff, the_extendedsystem);
1245	>	allMol++;
1246	>	}
1247		}
1248	<	else if( !strcmp( force_field, "LJ" ) ){
739	<	new Verlet( *simnfo, the_ff, the_extendedsystem );
740	<	}
741	<	else {
742	<	std::cerr << "I'm a bug.\n";
743	<	fprintf( stderr, "Ima bug. stderr %s\n", force_field);
744	<	}
745	<	#ifdef IS_MPI
746	<	mpiSim->mpiRefresh();
747	<	#endif
748	<
749	<	// initialize the Fortran
750	<
751	<
752	<	simnfo->refreshSim();
1248	>	local_SRI = local_bonds + local_bends + local_torsions;
1249
1250	<	if( !strcmp( simnfo->mixingRule, "standard") ){
1251	<	the_ff->initForceField( LB_MIXING_RULE );
1252	<	}
757	<	else if( !strcmp( simnfo->mixingRule, "explicit") ){
758	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
759	<	}
760	<	else{
1250	>	info[0].n_atoms = mpiSim->getMyNlocal();
1251	>
1252	>	if( local_atoms != info[0].n_atoms ){
1253		sprintf( painCave.errMsg,
1254	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
1255	<	simnfo->mixingRule );
1254	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1255	>	" localAtom (%d) are not equal.\n",
1256	>	info[0].n_atoms,
1257	>	local_atoms );
1258		painCave.isFatal = 1;
1259		simError();
1260		}
1261
1262	+	info[0].n_bonds = local_bonds;
1263	+	info[0].n_bends = local_bends;
1264	+	info[0].n_torsions = local_torsions;
1265	+	info[0].n_SRI = local_SRI;
1266	+	info[0].n_mol = localMol;
1267
1268	<	#ifdef IS_MPI
770	<	strcpy( checkPointMsg,
771	<	"Successfully intialized the mixingRule for Fortran." );
1268	>	strcpy( checkPointMsg, "Passed nlocal consistency check." );
1269		MPIcheckPoint();
773	–	#endif // is_mpi
1270		}
1271	+
1272	+	#endif // is_mpi
1273
1274
1275	<	void SimSetup::makeMolecules( void ){
1275	>	void SimSetup::makeSysArrays( void ){
1276	>	int i, j, k, l;
1277
1278	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
1279	<	molInit info;
1280	<	DirectionalAtom* dAtom;
782	<	LinkedAssign* extras;
783	<	LinkedAssign* current_extra;
784	<	AtomStamp* currentAtom;
785	<	BondStamp* currentBond;
786	<	BendStamp* currentBend;
787	<	TorsionStamp* currentTorsion;
1278	>	Atom** the_atoms;
1279	>	Molecule* the_molecules;
1280	>	Exclude** the_excludes;
1281
789	–	bond_pair* theBonds;
790	–	bend_set* theBends;
791	–	torsion_set* theTorsions;
792	–
1282
1283	<	//init the forceField paramters
795	<
796	<	the_ff->readParams();
797	<
798	<
799	<	// init the atoms
800	<
801	<	double ux, uy, uz, u, uSqr;
802	<
803	<	atomOffset = 0;
804	<	excludeOffset = 0;
805	<	for(i=0; i<simnfo->n_mol; i++){
1283	>	for(l=0; l<nInfo; l++){
1284
1285	<	stampID = the_molecules[i].getStampID();
1285	>	// create the atom and short range interaction arrays
1286	>
1287	>	the_atoms = new Atom*[info[l].n_atoms];
1288	>	the_molecules = new Molecule[info[l].n_mol];
1289	>	int molIndex;
1290
1291	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
810	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
811	<	info.nBends    = comp_stamps[stampID]->getNBends();
812	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
813	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
814	<
815	<	info.myAtoms = &the_atoms[atomOffset];
816	<	info.myExcludes = &the_excludes[excludeOffset];
817	<	info.myBonds = new Bond*[info.nBonds];
818	<	info.myBends = new Bend*[info.nBends];
819	<	info.myTorsions = new Torsion*[info.nTorsions];
820	<
821	<	theBonds = new bond_pair[info.nBonds];
822	<	theBends = new bend_set[info.nBends];
823	<	theTorsions = new torsion_set[info.nTorsions];
1291	>	// initialize the molecule's stampID's
1292
1293	<	// make the Atoms
1293	>	#ifdef IS_MPI
1294
1295	<	for(j=0; j<info.nAtoms; j++){
1296	<
1297	<	currentAtom = comp_stamps[stampID]->getAtom( j );
1298	<	if( currentAtom->haveOrientation() ){
1299	<
1300	<	dAtom = new DirectionalAtom(j + atomOffset);
1301	<	simnfo->n_oriented++;
1302	<	info.myAtoms[j] = dAtom;
1303	<
836	<	ux = currentAtom->getOrntX();
837	<	uy = currentAtom->getOrntY();
838	<	uz = currentAtom->getOrntZ();
839	<
840	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
841	<
842	<	u = sqrt( uSqr );
843	<	ux = ux / u;
844	<	uy = uy / u;
845	<	uz = uz / u;
846	<
847	<	dAtom->setSUx( ux );
848	<	dAtom->setSUy( uy );
849	<	dAtom->setSUz( uz );
1295	>
1296	>	molIndex = 0;
1297	>	for(i=0; i<mpiSim->getTotNmol(); i++){
1298	>
1299	>	if(mol2proc[i] == worldRank ){
1300	>	the_molecules[molIndex].setStampID( molCompType[i] );
1301	>	the_molecules[molIndex].setMyIndex( molIndex );
1302	>	the_molecules[molIndex].setGlobalIndex( i );
1303	>	molIndex++;
1304		}
1305	<	else{
1306	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
1305	>	}
1306	>
1307	>	#else // is_mpi
1308	>
1309	>	molIndex = 0;
1310	>	globalAtomIndex = 0;
1311	>	for(i=0; i<n_components; i++){
1312	>	for(j=0; j<components_nmol[i]; j++ ){
1313	>	the_molecules[molIndex].setStampID( i );
1314	>	the_molecules[molIndex].setMyIndex( molIndex );
1315	>	the_molecules[molIndex].setGlobalIndex( molIndex );
1316	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1317	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1318	>	globalAtomIndex++;
1319	>	}
1320	>	molIndex++;
1321		}
1322	<	info.myAtoms[j]->setType( currentAtom->getType() );
1322	>	}
1323
856	–	#ifdef IS_MPI
857	–
858	–	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
859	–
860	–	#endif // is_mpi
861	–	}
1324
1325	<	// make the bonds
864	<	for(j=0; j<info.nBonds; j++){
865	<
866	<	currentBond = comp_stamps[stampID]->getBond( j );
867	<	theBonds[j].a = currentBond->getA() + atomOffset;
868	<	theBonds[j].b = currentBond->getB() + atomOffset;
1325	>	#endif // is_mpi
1326
870	–	exI = theBonds[j].a;
871	–	exJ = theBonds[j].b;
1327
1328	<	// exclude_I must always be the smaller of the pair
1329	<	if( exI > exJ ){
1330	<	tempEx = exI;
1331	<	exI = exJ;
1332	<	exJ = tempEx;
1328	>	if( info[l].n_SRI ){
1329	>
1330	>	Exclude::createArray(info[l].n_SRI);
1331	>	the_excludes = new Exclude*[info[l].n_SRI];
1332	>	for( int ex=0; ex<info[l].n_SRI; ex++){
1333	>	the_excludes[ex] = new Exclude(ex);
1334		}
1335	<	#ifdef IS_MPI
1336	<	tempEx = exI;
881	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
882	<	tempEx = exJ;
883	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
884	<
885	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
886	<	#else  // isn't MPI
887	<
888	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
889	<	#endif  //is_mpi
1335	>	info[l].globalExcludes = new int;
1336	>	info[l].n_exclude = info[l].n_SRI;
1337		}
1338	<	excludeOffset += info.nBonds;
1338	>	else{
1339	>
1340	>	Exclude::createArray( 1 );
1341	>	the_excludes = new Exclude*;
1342	>	the_excludes[0] = new Exclude(0);
1343	>	the_excludes[0]->setPair( 0,0 );
1344	>	info[l].globalExcludes = new int;
1345	>	info[l].globalExcludes[0] = 0;
1346	>	info[l].n_exclude = 0;
1347	>	}
1348
1349	<	//make the bends
1350	<	for(j=0; j<info.nBends; j++){
1349	>	// set the arrays into the SimInfo object
1350	>
1351	>	info[l].atoms = the_atoms;
1352	>	info[l].molecules = the_molecules;
1353	>	info[l].nGlobalExcludes = 0;
1354	>	info[l].excludes = the_excludes;
1355	>
1356	>	the_ff->setSimInfo( info );
1357	>
1358	>	}
1359	>	}
1360	>
1361	>	void SimSetup::makeIntegrator( void ){
1362	>
1363	>	int k;
1364	>
1365	>	NVT<RealIntegrator>*  myNVT = NULL;
1366	>	NPTi<RealIntegrator>* myNPTi = NULL;
1367	>	NPTf<RealIntegrator>* myNPTf = NULL;
1368	>	NPTim<RealIntegrator>* myNPTim = NULL;
1369	>	NPTfm<RealIntegrator>* myNPTfm = NULL;
1370	>	ZConstraint<NVE<RealIntegrator> >* myNVEZCons = NULL;
1371	>	ZConstraint<NVT<RealIntegrator> >* myNVTZCons = NULL;
1372	>	ZConstraint<NPTi<RealIntegrator> >* myNPTiZCons = NULL;
1373	>	ZConstraint<NPTf<RealIntegrator> >* myNPTfZCons = NULL;
1374	>	ZConstraint<NPTim<RealIntegrator> >* myNPTimZCons = NULL;
1375	>	ZConstraint<NPTfm<RealIntegrator> >* myNPTfmZCons = NULL;
1376	>
1377	>	for(k=0; k<nInfo; k++){
1378	>
1379	>	switch( ensembleCase ){
1380
1381	<	currentBend = comp_stamps[stampID]->getBend( j );
1382	<	theBends[j].a = currentBend->getA() + atomOffset;
1383	<	theBends[j].b = currentBend->getB() + atomOffset;
1384	<	theBends[j].c = currentBend->getC() + atomOffset;
1385	<
1386	<	if( currentBend->haveExtras() ){
1387	<
1388	<	extras = currentBend->getExtras();
1389	<	current_extra = extras;
1390	<
1391	<	while( current_extra != NULL ){
1392	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
1393	<
1394	<	switch( current_extra->getType() ){
1395	<
1396	<	case 0:
1397	<	theBends[j].ghost =
913	<	current_extra->getInt() + atomOffset;
914	<	theBends[j].isGhost = 1;
915	<	break;
916	<
917	<	case 1:
918	<	theBends[j].ghost =
919	<	(int)current_extra->getDouble() + atomOffset;
920	<	theBends[j].isGhost = 1;
921	<	break;
922	<
923	<	default:
924	<	sprintf( painCave.errMsg,
925	<	"SimSetup Error: ghostVectorSource was neither a "
926	<	"double nor an int.\n"
927	<	"-->Bend[%d] in %s\n",
928	<	j, comp_stamps[stampID]->getID() );
929	<	painCave.isFatal = 1;
930	<	simError();
931	<	}
932	<	}
933	<
934	<	else{
935	<
936	<	sprintf( painCave.errMsg,
937	<	"SimSetup Error: unhandled bend assignment:\n"
938	<	"    -->%s in Bend[%d] in %s\n",
939	<	current_extra->getlhs(),
940	<	j, comp_stamps[stampID]->getID() );
941	<	painCave.isFatal = 1;
942	<	simError();
943	<	}
944	<
945	<	current_extra = current_extra->getNext();
946	<	}
1381	>	case NVE_ENS:
1382	>	new NVE<RealIntegrator>( &(info[k]), the_ff );
1383	>	break;
1384	>
1385	>	case NVT_ENS:
1386	>	myNVT = new NVT<RealIntegrator>( &(info[k]), the_ff );
1387	>	myNVT->setTargetTemp(globals->getTargetTemp());
1388	>
1389	>	if (globals->haveTauThermostat())
1390	>	myNVT->setTauThermostat(globals->getTauThermostat());
1391	>
1392	>	else {
1393	>	sprintf( painCave.errMsg,
1394	>	"SimSetup error: If you use the NVT\n"
1395	>	"    ensemble, you must set tauThermostat.\n");
1396	>	painCave.isFatal = 1;
1397	>	simError();
1398		}
1399	<
1400	<	if( !theBends[j].isGhost ){
1401	<
1402	<	exI = theBends[j].a;
1403	<	exJ = theBends[j].c;
1399	>	break;
1400	>
1401	>	case NPTi_ENS:
1402	>	myNPTi = new NPTi<RealIntegrator>( &(info[k]), the_ff );
1403	>	myNPTi->setTargetTemp( globals->getTargetTemp() );
1404	>
1405	>	if (globals->haveTargetPressure())
1406	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1407	>	else {
1408	>	sprintf( painCave.errMsg,
1409	>	"SimSetup error: If you use a constant pressure\n"
1410	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1411	>	painCave.isFatal = 1;
1412	>	simError();
1413		}
1414	+
1415	+	if( globals->haveTauThermostat() )
1416	+	myNPTi->setTauThermostat( globals->getTauThermostat() );
1417		else{
1418	<
1419	<	exI = theBends[j].a;
1420	<	exJ = theBends[j].b;
1418	>	sprintf( painCave.errMsg,
1419	>	"SimSetup error: If you use an NPT\n"
1420	>	"    ensemble, you must set tauThermostat.\n");
1421	>	painCave.isFatal = 1;
1422	>	simError();
1423		}
1424
1425	<	// exclude_I must always be the smaller of the pair
1426	<	if( exI > exJ ){
1427	<	tempEx = exI;
1428	<	exI = exJ;
1429	<	exJ = tempEx;
1425	>	if( globals->haveTauBarostat() )
1426	>	myNPTi->setTauBarostat( globals->getTauBarostat() );
1427	>	else{
1428	>	sprintf( painCave.errMsg,
1429	>	"SimSetup error: If you use an NPT\n"
1430	>	"    ensemble, you must set tauBarostat.\n");
1431	>	painCave.isFatal = 1;
1432	>	simError();
1433		}
1434	<	#ifdef IS_MPI
967	<	tempEx = exI;
968	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
969	<	tempEx = exJ;
970	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1434	>	break;
1435
1436	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1437	<	#else  // isn't MPI
1438	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
975	<	#endif  //is_mpi
976	<	}
977	<	excludeOffset += info.nBends;
978	<
979	<	for(j=0; j<info.nTorsions; j++){
1436	>	case NPTf_ENS:
1437	>	myNPTf = new NPTf<RealIntegrator>( &(info[k]), the_ff );
1438	>	myNPTf->setTargetTemp( globals->getTargetTemp());
1439
1440	<	currentTorsion = comp_stamps[stampID]->getTorsion( j );
1441	<	theTorsions[j].a = currentTorsion->getA() + atomOffset;
1442	<	theTorsions[j].b = currentTorsion->getB() + atomOffset;
1443	<	theTorsions[j].c = currentTorsion->getC() + atomOffset;
1444	<	theTorsions[j].d = currentTorsion->getD() + atomOffset;
1440	>	if (globals->haveTargetPressure())
1441	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1442	>	else {
1443	>	sprintf( painCave.errMsg,
1444	>	"SimSetup error: If you use a constant pressure\n"
1445	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1446	>	painCave.isFatal = 1;
1447	>	simError();
1448	>	}
1449
1450	<	exI = theTorsions[j].a;
1451	<	exJ = theTorsions[j].d;
1452	<
1453	<	// exclude_I must always be the smaller of the pair
1454	<	if( exI > exJ ){
1455	<	tempEx = exI;
1456	<	exI = exJ;
1457	<	exJ = tempEx;
1450	>	if( globals->haveTauThermostat() )
1451	>	myNPTf->setTauThermostat( globals->getTauThermostat() );
1452	>	else{
1453	>	sprintf( painCave.errMsg,
1454	>	"SimSetup error: If you use an NPT\n"
1455	>	"    ensemble, you must set tauThermostat.\n");
1456	>	painCave.isFatal = 1;
1457	>	simError();
1458		}
996	–	#ifdef IS_MPI
997	–	tempEx = exI;
998	–	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
999	–	tempEx = exJ;
1000	–	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1459
1460	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1461	<	#else  // isn't MPI
1462	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1463	<	#endif  //is_mpi
1464	<	}
1465	<	excludeOffset += info.nTorsions;
1466	<
1467	<
1468	<	// send the arrays off to the forceField for init.
1469	<
1470	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
1471	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
1472	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
1473	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
1474	<
1475	<
1476	<	the_molecules[i].initialize( info );
1477	<
1478	<
1479	<	atomOffset += info.nAtoms;
1480	<	delete[] theBonds;
1481	<	delete[] theBends;
1482	<	delete[] theTorsions;
1483	<	}
1484	<
1485	<	#ifdef IS_MPI
1486	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
1487	<	MPIcheckPoint();
1488	<	#endif // is_mpi
1489	<
1490	<	// clean up the forcefield
1491	<	the_ff->calcRcut();
1492	<	the_ff->cleanMe();
1493	<
1494	<	}
1495	<
1496	<	void SimSetup::initFromBass( void ){
1497	<
1040	<	int i, j, k;
1041	<	int n_cells;
1042	<	double cellx, celly, cellz;
1043	<	double temp1, temp2, temp3;
1044	<	int n_per_extra;
1045	<	int n_extra;
1046	<	int have_extra, done;
1047	<
1048	<	temp1 = (double)tot_nmol / 4.0;
1049	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
1050	<	temp3 = ceil( temp2 );
1051	<
1052	<	have_extra =0;
1053	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1054	<	have_extra =1;
1055	<
1056	<	n_cells = (int)temp3 - 1;
1057	<	cellx = simnfo->box_x / temp3;
1058	<	celly = simnfo->box_y / temp3;
1059	<	cellz = simnfo->box_z / temp3;
1060	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1061	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1062	<	n_per_extra = (int)ceil( temp1 );
1063	<
1064	<	if( n_per_extra > 4){
1460	>	if( globals->haveTauBarostat() )
1461	>	myNPTf->setTauBarostat( globals->getTauBarostat() );
1462	>	else{
1463	>	sprintf( painCave.errMsg,
1464	>	"SimSetup error: If you use an NPT\n"
1465	>	"    ensemble, you must set tauBarostat.\n");
1466	>	painCave.isFatal = 1;
1467	>	simError();
1468	>	}
1469	>	break;
1470	>
1471	>	case NPTim_ENS:
1472	>	myNPTim = new NPTim<RealIntegrator>( &(info[k]), the_ff );
1473	>	myNPTim->setTargetTemp( globals->getTargetTemp());
1474	>
1475	>	if (globals->haveTargetPressure())
1476	>	myNPTim->setTargetPressure(globals->getTargetPressure());
1477	>	else {
1478	>	sprintf( painCave.errMsg,
1479	>	"SimSetup error: If you use a constant pressure\n"
1480	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1481	>	painCave.isFatal = 1;
1482	>	simError();
1483	>	}
1484	>
1485	>	if( globals->haveTauThermostat() )
1486	>	myNPTim->setTauThermostat( globals->getTauThermostat() );
1487	>	else{
1488	>	sprintf( painCave.errMsg,
1489	>	"SimSetup error: If you use an NPT\n"
1490	>	"    ensemble, you must set tauThermostat.\n");
1491	>	painCave.isFatal = 1;
1492	>	simError();
1493	>	}
1494	>
1495	>	if( globals->haveTauBarostat() )
1496	>	myNPTim->setTauBarostat( globals->getTauBarostat() );
1497	>	else{
1498		sprintf( painCave.errMsg,
1499	<	"SimSetup error. There has been an error in constructing"
1500	<	" the non-complete lattice.\n" );
1499	>	"SimSetup error: If you use an NPT\n"
1500	>	"    ensemble, you must set tauBarostat.\n");
1501		painCave.isFatal = 1;
1502		simError();
1503	<	}
1504	<	}
1505	<	else{
1506	<	n_cells = (int)temp3;
1507	<	cellx = simnfo->box_x / temp3;
1508	<	celly = simnfo->box_y / temp3;
1509	<	cellz = simnfo->box_z / temp3;
1510	<	}
1511	<
1512	<	current_mol = 0;
1513	<	current_comp_mol = 0;
1514	<	current_comp = 0;
1515	<	current_atom_ndx = 0;
1516	<
1517	<	for( i=0; i < n_cells ; i++ ){
1518	<	for( j=0; j < n_cells; j++ ){
1519	<	for( k=0; k < n_cells; k++ ){
1520	<
1521	<	makeElement( i * cellx,
1522	<	j * celly,
1523	<	k * cellz );
1524	<
1525	<	makeElement( i * cellx + 0.5 * cellx,
1526	<	j * celly + 0.5 * celly,
1527	<	k * cellz );
1528	<
1529	<	makeElement( i * cellx,
1530	<	j * celly + 0.5 * celly,
1531	<	k * cellz + 0.5 * cellz );
1532	<
1533	<	makeElement( i * cellx + 0.5 * cellx,
1534	<	j * celly,
1535	<	k * cellz + 0.5 * cellz );
1503	>	}
1504	>	break;
1505	>
1506	>	case NPTfm_ENS:
1507	>	myNPTfm = new NPTfm<RealIntegrator>( &(info[k]), the_ff );
1508	>	myNPTfm->setTargetTemp( globals->getTargetTemp());
1509	>
1510	>	if (globals->haveTargetPressure())
1511	>	myNPTfm->setTargetPressure(globals->getTargetPressure());
1512	>	else {
1513	>	sprintf( painCave.errMsg,
1514	>	"SimSetup error: If you use a constant pressure\n"
1515	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1516	>	painCave.isFatal = 1;
1517	>	simError();
1518	>	}
1519	>
1520	>	if( globals->haveTauThermostat() )
1521	>	myNPTfm->setTauThermostat( globals->getTauThermostat() );
1522	>	else{
1523	>	sprintf( painCave.errMsg,
1524	>	"SimSetup error: If you use an NPT\n"
1525	>	"    ensemble, you must set tauThermostat.\n");
1526	>	painCave.isFatal = 1;
1527	>	simError();
1528	>	}
1529	>
1530	>	if( globals->haveTauBarostat() )
1531	>	myNPTfm->setTauBarostat( globals->getTauBarostat() );
1532	>	else{
1533	>	sprintf( painCave.errMsg,
1534	>	"SimSetup error: If you use an NPT\n"
1535	>	"    ensemble, you must set tauBarostat.\n");
1536	>	painCave.isFatal = 1;
1537	>	simError();
1538	>	}
1539	>	break;
1540	>
1541	>	case NVEZCONS_ENS:
1542	>
1543	>
1544	>	//setup index of z-constraint molecules, z-constraint sampel time
1545	>	//and z-constraint force output name. These parameter should be known
1546	>	//before constructing the z-constraint integrator
1547	>	setupZConstraint();
1548	>
1549	>	myNVEZCons = new ZConstraint<NVE<RealIntegrator> >( &(info[k]), the_ff );
1550	>
1551	>	break;
1552	>
1553	>
1554	>	case NVTZCONS_ENS:
1555	>
1556	>	setupZConstraint();
1557	>
1558	>	myNVTZCons = new ZConstraint<NVT<RealIntegrator> >( &(info[k]), the_ff );
1559	>	myNVTZCons->setTargetTemp(globals->getTargetTemp());
1560	>
1561	>	if (globals->haveTauThermostat())
1562	>	myNVTZCons->setTauThermostat(globals->getTauThermostat());
1563	>
1564	>	else {
1565	>	sprintf( painCave.errMsg,
1566	>	"SimSetup error: If you use the NVT\n"
1567	>	"    ensemble, you must set tauThermostat.\n");
1568	>	painCave.isFatal = 1;
1569	>	simError();
1570	>	}
1571	>	break;
1572	>
1573	>	case NPTiZCONS_ENS:
1574	>
1575	>	setupZConstraint();
1576	>
1577	>	myNPTiZCons = new ZConstraint<NPTi<RealIntegrator> >( &(info[k]), the_ff );
1578	>	myNPTiZCons->setTargetTemp( globals->getTargetTemp() );
1579	>
1580	>	if (globals->haveTargetPressure())
1581	>	myNPTiZCons->setTargetPressure(globals->getTargetPressure());
1582	>	else {
1583	>	sprintf( painCave.errMsg,
1584	>	"SimSetup error: If you use a constant pressure\n"
1585	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1586	>	painCave.isFatal = 1;
1587	>	simError();
1588		}
1589	+
1590	+	if( globals->haveTauThermostat() )
1591	+	myNPTiZCons->setTauThermostat( globals->getTauThermostat() );
1592	+	else{
1593	+	sprintf( painCave.errMsg,
1594	+	"SimSetup error: If you use an NPT\n"
1595	+	"    ensemble, you must set tauThermostat.\n");
1596	+	painCave.isFatal = 1;
1597	+	simError();
1598	+	}
1599	+
1600	+	if( globals->haveTauBarostat() )
1601	+	myNPTiZCons->setTauBarostat( globals->getTauBarostat() );
1602	+	else{
1603	+	sprintf( painCave.errMsg,
1604	+	"SimSetup error: If you use an NPT\n"
1605	+	"    ensemble, you must set tauBarostat.\n");
1606	+	painCave.isFatal = 1;
1607	+	simError();
1608	+	}
1609	+
1610	+	break;
1611	+
1612	+	case NPTfZCONS_ENS:
1613	+
1614	+	setupZConstraint();
1615	+
1616	+	myNPTfZCons = new ZConstraint<NPTf<RealIntegrator> >( &(info[k]), the_ff );
1617	+	myNPTfZCons->setTargetTemp( globals->getTargetTemp());
1618	+
1619	+	if (globals->haveTargetPressure())
1620	+	myNPTfZCons->setTargetPressure(globals->getTargetPressure());
1621	+	else {
1622	+	sprintf( painCave.errMsg,
1623	+	"SimSetup error: If you use a constant pressure\n"
1624	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1625	+	painCave.isFatal = 1;
1626	+	simError();
1627	+	}
1628	+
1629	+	if( globals->haveTauThermostat() )
1630	+	myNPTfZCons->setTauThermostat( globals->getTauThermostat() );
1631	+	else{
1632	+	sprintf( painCave.errMsg,
1633	+	"SimSetup error: If you use an NPT\n"
1634	+	"    ensemble, you must set tauThermostat.\n");
1635	+	painCave.isFatal = 1;
1636	+	simError();
1637	+	}
1638	+
1639	+	if( globals->haveTauBarostat() )
1640	+	myNPTfZCons->setTauBarostat( globals->getTauBarostat() );
1641	+	else{
1642	+	sprintf( painCave.errMsg,
1643	+	"SimSetup error: If you use an NPT\n"
1644	+	"    ensemble, you must set tauBarostat.\n");
1645	+	painCave.isFatal = 1;
1646	+	simError();
1647	+	}
1648	+
1649	+	break;
1650	+
1651	+	case NPTimZCONS_ENS:
1652	+
1653	+	setupZConstraint();
1654	+
1655	+	myNPTimZCons = new ZConstraint<NPTim<RealIntegrator> >( &(info[k]), the_ff );
1656	+	myNPTimZCons->setTargetTemp( globals->getTargetTemp());
1657	+
1658	+	if (globals->haveTargetPressure())
1659	+	myNPTimZCons->setTargetPressure(globals->getTargetPressure());
1660	+	else {
1661	+	sprintf( painCave.errMsg,
1662	+	"SimSetup error: If you use a constant pressure\n"
1663	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1664	+	painCave.isFatal = 1;
1665	+	simError();
1666	+	}
1667	+
1668	+	if( globals->haveTauThermostat() )
1669	+	myNPTimZCons->setTauThermostat( globals->getTauThermostat() );
1670	+	else{
1671	+	sprintf( painCave.errMsg,
1672	+	"SimSetup error: If you use an NPT\n"
1673	+	"    ensemble, you must set tauThermostat.\n");
1674	+	painCave.isFatal = 1;
1675	+	simError();
1676	+	}
1677	+
1678	+	if( globals->haveTauBarostat() )
1679	+	myNPTimZCons->setTauBarostat( globals->getTauBarostat() );
1680	+	else{
1681	+	sprintf( painCave.errMsg,
1682	+	"SimSetup error: If you use an NPT\n"
1683	+	"    ensemble, you must set tauBarostat.\n");
1684	+	painCave.isFatal = 1;
1685	+	simError();
1686	+	}
1687	+
1688	+	break;
1689	+
1690	+	case NPTfmZCONS_ENS:
1691	+
1692	+	setupZConstraint();
1693	+
1694	+	myNPTfmZCons = new ZConstraint<NPTfm<RealIntegrator> >( &(info[k]), the_ff );
1695	+	myNPTfmZCons->setTargetTemp( globals->getTargetTemp());
1696	+
1697	+	if (globals->haveTargetPressure())
1698	+	myNPTfmZCons->setTargetPressure(globals->getTargetPressure());
1699	+	else {
1700	+	sprintf( painCave.errMsg,
1701	+	"SimSetup error: If you use a constant pressure\n"
1702	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1703	+	painCave.isFatal = 1;
1704	+	simError();
1705	+	}
1706	+
1707	+	if( globals->haveTauThermostat() )
1708	+	myNPTfmZCons->setTauThermostat( globals->getTauThermostat() );
1709	+	else{
1710	+	sprintf( painCave.errMsg,
1711	+	"SimSetup error: If you use an NPT\n"
1712	+	"    ensemble, you must set tauThermostat.\n");
1713	+	painCave.isFatal = 1;
1714	+	simError();
1715	+	}
1716	+
1717	+	if( globals->haveTauBarostat() )
1718	+	myNPTfmZCons->setTauBarostat( globals->getTauBarostat() );
1719	+	else{
1720	+	sprintf( painCave.errMsg,
1721	+	"SimSetup error: If you use an NPT\n"
1722	+	"    ensemble, you must set tauBarostat.\n");
1723	+	painCave.isFatal = 1;
1724	+	simError();
1725	+	}
1726	+	break;
1727	+
1728	+
1729	+
1730	+	default:
1731	+	sprintf( painCave.errMsg,
1732	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1733	+	painCave.isFatal = 1;
1734	+	simError();
1735		}
1736		}
1737	+	}
1738
1739	<	if( have_extra ){
1108	<	done = 0;
1739	>	void SimSetup::initFortran( void ){
1740
1741	<	int start_ndx;
1742	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1743	<	for( j=0; j < (n_cells+1) && !done; j++ ){
1744	<
1114	<	if( i < n_cells ){
1115	<
1116	<	if( j < n_cells ){
1117	<	start_ndx = n_cells;
1118	<	}
1119	<	else start_ndx = 0;
1120	<	}
1121	<	else start_ndx = 0;
1122	<
1123	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
1124	<
1125	<	makeElement( i * cellx,
1126	<	j * celly,
1127	<	k * cellz );
1128	<	done = ( current_mol >= tot_nmol );
1129	<
1130	<	if( !done && n_per_extra > 1 ){
1131	<	makeElement( i * cellx + 0.5 * cellx,
1132	<	j * celly + 0.5 * celly,
1133	<	k * cellz );
1134	<	done = ( current_mol >= tot_nmol );
1135	<	}
1136	<
1137	<	if( !done && n_per_extra > 2){
1138	<	makeElement( i * cellx,
1139	<	j * celly + 0.5 * celly,
1140	<	k * cellz + 0.5 * cellz );
1141	<	done = ( current_mol >= tot_nmol );
1142	<	}
1143	<
1144	<	if( !done && n_per_extra > 3){
1145	<	makeElement( i * cellx + 0.5 * cellx,
1146	<	j * celly,
1147	<	k * cellz + 0.5 * cellz );
1148	<	done = ( current_mol >= tot_nmol );
1149	<	}
1150	<	}
1151	<	}
1152	<	}
1741	>	info[0].refreshSim();
1742	>
1743	>	if( !strcmp( info[0].mixingRule, "standard") ){
1744	>	the_ff->initForceField( LB_MIXING_RULE );
1745		}
1746	+	else if( !strcmp( info[0].mixingRule, "explicit") ){
1747	+	the_ff->initForceField( EXPLICIT_MIXING_RULE );
1748	+	}
1749	+	else{
1750	+	sprintf( painCave.errMsg,
1751	+	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
1752	+	info[0].mixingRule );
1753	+	painCave.isFatal = 1;
1754	+	simError();
1755	+	}
1756
1757
1758	<	for( i=0; i<simnfo->n_atoms; i++ ){
1759	<	simnfo->atoms[i]->set_vx( 0.0 );
1760	<	simnfo->atoms[i]->set_vy( 0.0 );
1761	<	simnfo->atoms[i]->set_vz( 0.0 );
1762	<	}
1758	>	#ifdef IS_MPI
1759	>	strcpy( checkPointMsg,
1760	>	"Successfully intialized the mixingRule for Fortran." );
1761	>	MPIcheckPoint();
1762	>	#endif // is_mpi
1763	>
1764		}
1765
1766	<	void SimSetup::makeElement( double x, double y, double z ){
1767	<
1766	>	void SimSetup::setupZConstraint()
1767	>	{
1768		int k;
1166	–	AtomStamp* current_atom;
1167	–	DirectionalAtom* dAtom;
1168	–	double rotMat[3][3];
1769
1770	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
1771	<
1772	<	current_atom = comp_stamps[current_comp]->getAtom( k );
1773	<	if( !current_atom->havePosition() ){
1770	>	for(k=0; k<nInfo; k++){
1771	>
1772	>	if(globals->haveZConsTime()){
1773	>
1774	>	//add sample time of z-constraint  into SimInfo's property list
1775	>	DoubleData* zconsTimeProp = new DoubleData();
1776	>	zconsTimeProp->setID("zconstime");
1777	>	zconsTimeProp->setData(globals->getZConsTime());
1778	>	info[k].addProperty(zconsTimeProp);
1779	>	}
1780	>	else{
1781		sprintf( painCave.errMsg,
1782	<	"SimSetup:initFromBass error.\n"
1783	<	"\tComponent %s, atom %s does not have a position specified.\n"
1177	<	"\tThe initialization routine is unable to give a start"
1178	<	" position.\n",
1179	<	comp_stamps[current_comp]->getID(),
1180	<	current_atom->getType() );
1782	>	"ZConstraint error: If you use an ZConstraint\n"
1783	>	" , you must set sample time.\n");
1784		painCave.isFatal = 1;
1785	<	simError();
1785	>	simError();
1786		}
1787	<
1788	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
1789	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
1790	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
1791	<
1792	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
1793	<
1794	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
1795	<
1796	<	rotMat[0][0] = 1.0;
1797	<	rotMat[0][1] = 0.0;
1798	<	rotMat[0][2] = 0.0;
1799	<
1197	<	rotMat[1][0] = 0.0;
1198	<	rotMat[1][1] = 1.0;
1199	<	rotMat[1][2] = 0.0;
1200	<
1201	<	rotMat[2][0] = 0.0;
1202	<	rotMat[2][1] = 0.0;
1203	<	rotMat[2][2] = 1.0;
1204	<
1205	<	dAtom->setA( rotMat );
1787	>
1788	>	if(globals->haveIndexOfAllZConsMols()){
1789	>
1790	>	//add index of z-constraint molecules into SimInfo's property list
1791	>	vector<int> tempIndex = globals->getIndexOfAllZConsMols();
1792	>
1793	>	//sort the index
1794	>	sort(tempIndex.begin(), tempIndex.end());
1795	>
1796	>	IndexData* zconsIndex = new IndexData();
1797	>	zconsIndex->setID("zconsindex");
1798	>	zconsIndex->setIndexData(tempIndex);
1799	>	info[k].addProperty(zconsIndex);
1800		}
1801	<
1802	<	current_atom_ndx++;
1801	>	else{
1802	>	sprintf( painCave.errMsg,
1803	>	"SimSetup error: If you use an ZConstraint\n"
1804	>	" , you must set index of z-constraint molecules.\n");
1805	>	painCave.isFatal = 1;
1806	>	simError();
1807	>
1808	>	}
1809	>
1810	>	//Determine the name of ouput file and add it into SimInfo's property list
1811	>	//Be careful, do not use inFileName, since it is a pointer which
1812	>	//point to a string at master node, and slave nodes do not contain that string
1813	>
1814	>	string zconsOutput(info[k].finalName);
1815	>
1816	>	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1817	>
1818	>	StringData* zconsFilename = new StringData();
1819	>	zconsFilename->setID("zconsfilename");
1820	>	zconsFilename->setData(zconsOutput);
1821	>
1822	>	info[k].addProperty(zconsFilename);
1823		}
1210	–
1211	–	current_mol++;
1212	–	current_comp_mol++;
1213	–
1214	–	if( current_comp_mol >= components_nmol[current_comp] ){
1215	–
1216	–	current_comp_mol = 0;
1217	–	current_comp++;
1218	–	}
1824		}

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