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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 394 by gezelter, Mon Mar 24 21:55:34 2003 UTC vs.
Revision 644 by mmeineke, Tue Jul 22 16:41:08 2003 UTC

#	Line 12 | Line 12 | SimSetup::SimSetup(){
12		#include "mpiSimulation.hpp"
13		#endif
14
15	+	// some defines for ensemble and Forcefield  cases
16	+
17	+	#define NVE_ENS   0
18	+	#define NVT_ENS   1
19	+	#define NPTi_ENS  2
20	+	#define NPTf_ENS  3
21	+	#define NPTim_ENS 4
22	+	#define NPTfm_ENS 5
23	+
24	+
25	+	#define FF_DUFF 0
26	+	#define FF_LJ   1
27	+
28	+
29		SimSetup::SimSetup(){
30		stamps = new MakeStamps();
31		globals = new Globals();
#	Line 64 | Line 78 | void SimSetup::createSim( void ){
78
79		void SimSetup::createSim( void ){
80
81	<	MakeStamps *the_stamps;
82	<	Globals* the_globals;
83	<	int i, j;
81	>	int i, j, k, globalAtomIndex;
82	>
83	>	// gather all of the information from the Bass file
84	>
85	>	gatherInfo();
86
87	<	// get the stamps and globals;
72	<	the_stamps = stamps;
73	<	the_globals = globals;
87	>	// creation of complex system objects
88
89	<	// 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();
89	>	sysObjectsCreation();
90
91	<	// get the ones we know are there, yet still may need some work.
92	<	n_components = the_globals->getNComponents();
93	<	strcpy( force_field, the_globals->getForceField() );
83	<	strcpy( ensemble, the_globals->getEnsemble() );
84	<	strcpy( simnfo->ensemble, ensemble );
91	>	// check on the post processing info
92	>
93	>	finalInfoCheck();
94
95	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
87	<	simnfo->usePBC = the_globals->getPBC();
88	<
95	>	// initialize the system coordinates
96
97	+	initSystemCoords();
98	+
99
100	<	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	<	}
100	>	// make the output filenames
101
102	+	makeOutNames();
103	+
104	+	// make the integrator
105	+
106	+	makeIntegrator();
107	+
108		#ifdef IS_MPI
109	<	strcpy( checkPointMsg, "ForceField creation successful" );
110	<	MPIcheckPoint();
106	<	#endif // is_mpi
109	>	mpiSim->mpiRefresh();
110	>	#endif
111
112	<
112	>	// initialize the Fortran
113
114	<	// 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	>	initFortran();
115
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
116
119	–	tot_nmol = 0;
120	–	for( i=0; i<n_components; i++ ){
117
118	<	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	<	}
118	>	}
119
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	–	}
120
121	<	#ifdef IS_MPI
161	<	strcpy( checkPointMsg, "Have the number of components" );
162	<	MPIcheckPoint();
163	<	#endif // is_mpi
121	>	void SimSetup::makeMolecules( void ){
122
123	<	// make an array of molecule stamps that match the components used.
124	<	// also extract the used stamps out into a separate linked list
123	>	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
124	>	molInit molInfo;
125	>	DirectionalAtom* dAtom;
126	>	LinkedAssign* extras;
127	>	LinkedAssign* current_extra;
128	>	AtomStamp* currentAtom;
129	>	BondStamp* currentBond;
130	>	BendStamp* currentBend;
131	>	TorsionStamp* currentTorsion;
132
133	<	simnfo->nComponents = n_components;
134	<	simnfo->componentsNmol = components_nmol;
135	<	simnfo->compStamps = comp_stamps;
136	<	simnfo->headStamp = new LinkedMolStamp();
133	>	bond_pair* theBonds;
134	>	bend_set* theBends;
135	>	torsion_set* theTorsions;
136	>
137
138	<	char* id;
174	<	LinkedMolStamp* headStamp = simnfo->headStamp;
175	<	LinkedMolStamp* currentStamp = NULL;
176	<	for( i=0; i<n_components; i++ ){
138	>	//init the forceField paramters
139
140	<	id = the_components[i]->getType();
141	<	comp_stamps[i] = NULL;
140	>	the_ff->readParams();
141	>
142	>
143	>	// init the atoms
144	>
145	>	double ux, uy, uz, u, uSqr;
146	>
147	>	atomOffset = 0;
148	>	excludeOffset = 0;
149	>	for(i=0; i<info->n_mol; i++){
150
151	<	// check to make sure the component isn't already in the list
151	>	stampID = the_molecules[i].getStampID();
152
153	<	comp_stamps[i] = headStamp->match( id );
154	<	if( comp_stamps[i] == NULL ){
153	>	molInfo.nAtoms    = comp_stamps[stampID]->getNAtoms();
154	>	molInfo.nBonds    = comp_stamps[stampID]->getNBonds();
155	>	molInfo.nBends    = comp_stamps[stampID]->getNBends();
156	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
157	>	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
158	>
159	>	molInfo.myAtoms = &the_atoms[atomOffset];
160	>	molInfo.myExcludes = &the_excludes[excludeOffset];
161	>	molInfo.myBonds = new Bond*[molInfo.nBonds];
162	>	molInfo.myBends = new Bend*[molInfo.nBends];
163	>	molInfo.myTorsions = new Torsion*[molInfo.nTorsions];
164	>
165	>	theBonds = new bond_pair[molInfo.nBonds];
166	>	theBends = new bend_set[molInfo.nBends];
167	>	theTorsions = new torsion_set[molInfo.nTorsions];
168	>
169	>	// make the Atoms
170	>
171	>	for(j=0; j<molInfo.nAtoms; j++){
172
173	<	// extract the component from the list;
174	<
175	<	currentStamp = the_stamps->extractMolStamp( id );
176	<	if( currentStamp == NULL ){
177	<	sprintf( painCave.errMsg,
178	<	"SimSetup error: Component \"%s\" was not found in the "
179	<	"list of declared molecules\n",
180	<	id );
181	<	painCave.isFatal = 1;
182	<	simError();
173	>	currentAtom = comp_stamps[stampID]->getAtom( j );
174	>	if( currentAtom->haveOrientation() ){
175	>
176	>	dAtom = new DirectionalAtom(j + atomOffset);
177	>	info->n_oriented++;
178	>	molInfo.myAtoms[j] = dAtom;
179	>
180	>	ux = currentAtom->getOrntX();
181	>	uy = currentAtom->getOrntY();
182	>	uz = currentAtom->getOrntZ();
183	>
184	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
185	>
186	>	u = sqrt( uSqr );
187	>	ux = ux / u;
188	>	uy = uy / u;
189	>	uz = uz / u;
190	>
191	>	dAtom->setSUx( ux );
192	>	dAtom->setSUy( uy );
193	>	dAtom->setSUz( uz );
194		}
195	<
196	<	headStamp->add( currentStamp );
197	<	comp_stamps[i] = headStamp->match( id );
198	<	}
199	<	}
202	<
195	>	else{
196	>	molInfo.myAtoms[j] = new GeneralAtom(j + atomOffset);
197	>	}
198	>	molInfo.myAtoms[j]->setType( currentAtom->getType() );
199	>
200		#ifdef IS_MPI
201	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
202	<	MPIcheckPoint();
201	>
202	>	molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
203	>
204		#endif // is_mpi
205	<
205	>	}
206	>
207	>	// make the bonds
208	>	for(j=0; j<molInfo.nBonds; j++){
209	>
210	>	currentBond = comp_stamps[stampID]->getBond( j );
211	>	theBonds[j].a = currentBond->getA() + atomOffset;
212	>	theBonds[j].b = currentBond->getB() + atomOffset;
213
214	+	exI = theBonds[j].a;
215	+	exJ = theBonds[j].b;
216
217	+	// exclude_I must always be the smaller of the pair
218	+	if( exI > exJ ){
219	+	tempEx = exI;
220	+	exI = exJ;
221	+	exJ = tempEx;
222	+	}
223	+	#ifdef IS_MPI
224	+	tempEx = exI;
225	+	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
226	+	tempEx = exJ;
227	+	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
228	+
229	+	the_excludes[j+excludeOffset]->setPair( exI, exJ );
230	+	#else  // isn't MPI
231
232	<	// caclulate the number of atoms, bonds, bends and torsions
232	>	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
233	>	#endif  //is_mpi
234	>	}
235	>	excludeOffset += molInfo.nBonds;
236
237	<	tot_atoms = 0;
238	<	tot_bonds = 0;
239	<	tot_bends = 0;
240	<	tot_torsions = 0;
241	<	for( i=0; i<n_components; i++ ){
237	>	//make the bends
238	>	for(j=0; j<molInfo.nBends; j++){
239	>
240	>	currentBend = comp_stamps[stampID]->getBend( j );
241	>	theBends[j].a = currentBend->getA() + atomOffset;
242	>	theBends[j].b = currentBend->getB() + atomOffset;
243	>	theBends[j].c = currentBend->getC() + atomOffset;
244	>
245	>	if( currentBend->haveExtras() ){
246	>
247	>	extras = currentBend->getExtras();
248	>	current_extra = extras;
249	>
250	>	while( current_extra != NULL ){
251	>	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
252	>
253	>	switch( current_extra->getType() ){
254	>
255	>	case 0:
256	>	theBends[j].ghost =
257	>	current_extra->getInt() + atomOffset;
258	>	theBends[j].isGhost = 1;
259	>	break;
260	>
261	>	case 1:
262	>	theBends[j].ghost =
263	>	(int)current_extra->getDouble() + atomOffset;
264	>	theBends[j].isGhost = 1;
265	>	break;
266	>
267	>	default:
268	>	sprintf( painCave.errMsg,
269	>	"SimSetup Error: ghostVectorSource was neither a "
270	>	"double nor an int.\n"
271	>	"-->Bend[%d] in %s\n",
272	>	j, comp_stamps[stampID]->getID() );
273	>	painCave.isFatal = 1;
274	>	simError();
275	>	}
276	>	}
277	>
278	>	else{
279	>
280	>	sprintf( painCave.errMsg,
281	>	"SimSetup Error: unhandled bend assignment:\n"
282	>	"    -->%s in Bend[%d] in %s\n",
283	>	current_extra->getlhs(),
284	>	j, comp_stamps[stampID]->getID() );
285	>	painCave.isFatal = 1;
286	>	simError();
287	>	}
288	>
289	>	current_extra = current_extra->getNext();
290	>	}
291	>	}
292	>
293	>	if( !theBends[j].isGhost ){
294	>
295	>	exI = theBends[j].a;
296	>	exJ = theBends[j].c;
297	>	}
298	>	else{
299	>
300	>	exI = theBends[j].a;
301	>	exJ = theBends[j].b;
302	>	}
303	>
304	>	// exclude_I must always be the smaller of the pair
305	>	if( exI > exJ ){
306	>	tempEx = exI;
307	>	exI = exJ;
308	>	exJ = tempEx;
309	>	}
310	>	#ifdef IS_MPI
311	>	tempEx = exI;
312	>	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
313	>	tempEx = exJ;
314	>	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
315	>
316	>	the_excludes[j+excludeOffset]->setPair( exI, exJ );
317	>	#else  // isn't MPI
318	>	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
319	>	#endif  //is_mpi
320	>	}
321	>	excludeOffset += molInfo.nBends;
322	>
323	>	for(j=0; j<molInfo.nTorsions; j++){
324	>
325	>	currentTorsion = comp_stamps[stampID]->getTorsion( j );
326	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
327	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
328	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
329	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
330	>
331	>	exI = theTorsions[j].a;
332	>	exJ = theTorsions[j].d;
333	>
334	>	// exclude_I must always be the smaller of the pair
335	>	if( exI > exJ ){
336	>	tempEx = exI;
337	>	exI = exJ;
338	>	exJ = tempEx;
339	>	}
340	>	#ifdef IS_MPI
341	>	tempEx = exI;
342	>	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
343	>	tempEx = exJ;
344	>	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
345	>
346	>	the_excludes[j+excludeOffset]->setPair( exI, exJ );
347	>	#else  // isn't MPI
348	>	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
349	>	#endif  //is_mpi
350	>	}
351	>	excludeOffset += molInfo.nTorsions;
352	>
353
354	<	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	<	}
354	>	// send the arrays off to the forceField for init.
355
356	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
356	>	the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms );
357	>	the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds );
358	>	the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends );
359	>	the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions );
360
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;
361
362	<
362	>	the_molecules[i].initialize( molInfo );
363	>
364	>
365	>	atomOffset += molInfo.nAtoms;
366	>	delete[] theBonds;
367	>	delete[] theBends;
368	>	delete[] theTorsions;
369	>	}
370	>
371		#ifdef IS_MPI
372	+	sprintf( checkPointMsg, "all molecules initialized succesfully" );
373	+	MPIcheckPoint();
374	+	#endif // is_mpi
375
376	<	// divide the molecules among processors here.
377	<
378	<	mpiSim = new mpiSimulation( simnfo );
240	<
241	<
376	>	// clean up the forcefield
377	>	the_ff->calcRcut();
378	>	the_ff->cleanMe();
379
380	<	globalIndex = mpiSim->divideLabor();
380	>	}
381
382	+	void SimSetup::initFromBass( void ){
383
384	+	int i, j, k;
385	+	int n_cells;
386	+	double cellx, celly, cellz;
387	+	double temp1, temp2, temp3;
388	+	int n_per_extra;
389	+	int n_extra;
390	+	int have_extra, done;
391
392	<	// set up the local variables
393	<
394	<	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++ ){
392	>	temp1 = (double)tot_nmol / 4.0;
393	>	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
394	>	temp3 = ceil( temp2 );
395
396	<	for( j=0; j<components_nmol[i]; j++ ){
397	<
398	<	if( mpiSim->getMyMolStart() <= allMol &&
399	<	allMol <= mpiSim->getMyMolEnd() ){
400	<
401	<	local_atoms +=    comp_stamps[i]->getNAtoms();
402	<	local_bonds +=    comp_stamps[i]->getNBonds();
403	<	local_bends +=    comp_stamps[i]->getNBends();
404	<	local_torsions += comp_stamps[i]->getNTorsions();
405	<	localMol++;
406	<	}
407	<	allMol++;
396	>	have_extra =0;
397	>	if( temp2 < temp3 ){ // we have a non-complete lattice
398	>	have_extra =1;
399	>
400	>	n_cells = (int)temp3 - 1;
401	>	cellx = info->boxL[0] / temp3;
402	>	celly = info->boxL[1] / temp3;
403	>	cellz = info->boxL[2] / temp3;
404	>	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
405	>	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
406	>	n_per_extra = (int)ceil( temp1 );
407	>
408	>	if( n_per_extra > 4){
409	>	sprintf( painCave.errMsg,
410	>	"SimSetup error. There has been an error in constructing"
411	>	" the non-complete lattice.\n" );
412	>	painCave.isFatal = 1;
413	>	simError();
414		}
415		}
416	<	local_SRI = local_bonds + local_bends + local_torsions;
417	<
418	<
419	<	simnfo->n_atoms = mpiSim->getMyNlocal();
420	<
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();
416	>	else{
417	>	n_cells = (int)temp3;
418	>	cellx = info->boxL[0] / temp3;
419	>	celly = info->boxL[1] / temp3;
420	>	cellz = info->boxL[2] / temp3;
421		}
422
423	<	simnfo->n_bonds = local_bonds;
424	<	simnfo->n_bends = local_bends;
425	<	simnfo->n_torsions = local_torsions;
426	<	simnfo->n_SRI = local_SRI;
293	<	simnfo->n_mol = localMol;
423	>	current_mol = 0;
424	>	current_comp_mol = 0;
425	>	current_comp = 0;
426	>	current_atom_ndx = 0;
427
428	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
429	<	MPIcheckPoint();
430	<
298	<
299	<	#endif // is_mpi
300	<
428	>	for( i=0; i < n_cells ; i++ ){
429	>	for( j=0; j < n_cells; j++ ){
430	>	for( k=0; k < n_cells; k++ ){
431
432	<	// create the atom and short range interaction arrays
432	>	makeElement( i * cellx,
433	>	j * celly,
434	>	k * cellz );
435
436	<	Atom::createArrays(simnfo->n_atoms);
437	<	the_atoms = new Atom*[simnfo->n_atoms];
438	<	the_molecules = new Molecule[simnfo->n_mol];
436	>	makeElement( i * cellx + 0.5 * cellx,
437	>	j * celly + 0.5 * celly,
438	>	k * cellz );
439
440	+	makeElement( i * cellx,
441	+	j * celly + 0.5 * celly,
442	+	k * cellz + 0.5 * cellz );
443
444	<	if( simnfo->n_SRI ){
445	<	the_sris = new SRI*[simnfo->n_SRI];
446	<	the_excludes = new int[2 * simnfo->n_SRI];
447	<	simnfo->globalExcludes = new int;
448	<	simnfo->n_exclude = tot_SRI;
444	>	makeElement( i * cellx + 0.5 * cellx,
445	>	j * celly,
446	>	k * cellz + 0.5 * cellz );
447	>	}
448	>	}
449		}
450	<	else{
451	<
452	<	the_excludes = new int[2];
318	<	the_excludes[0] = 0;
319	<	the_excludes[1] = 0;
320	<	simnfo->globalExcludes = new int;
321	<	simnfo->globalExcludes[0] = 0;
450	>
451	>	if( have_extra ){
452	>	done = 0;
453
454	<	simnfo->n_exclude = 1;
454	>	int start_ndx;
455	>	for( i=0; i < (n_cells+1) && !done; i++ ){
456	>	for( j=0; j < (n_cells+1) && !done; j++ ){
457	>
458	>	if( i < n_cells ){
459	>
460	>	if( j < n_cells ){
461	>	start_ndx = n_cells;
462	>	}
463	>	else start_ndx = 0;
464	>	}
465	>	else start_ndx = 0;
466	>
467	>	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
468	>
469	>	makeElement( i * cellx,
470	>	j * celly,
471	>	k * cellz );
472	>	done = ( current_mol >= tot_nmol );
473	>
474	>	if( !done && n_per_extra > 1 ){
475	>	makeElement( i * cellx + 0.5 * cellx,
476	>	j * celly + 0.5 * celly,
477	>	k * cellz );
478	>	done = ( current_mol >= tot_nmol );
479	>	}
480	>
481	>	if( !done && n_per_extra > 2){
482	>	makeElement( i * cellx,
483	>	j * celly + 0.5 * celly,
484	>	k * cellz + 0.5 * cellz );
485	>	done = ( current_mol >= tot_nmol );
486	>	}
487	>
488	>	if( !done && n_per_extra > 3){
489	>	makeElement( i * cellx + 0.5 * cellx,
490	>	j * celly,
491	>	k * cellz + 0.5 * cellz );
492	>	done = ( current_mol >= tot_nmol );
493	>	}
494	>	}
495	>	}
496	>	}
497		}
498
326	–	// set the arrays into the SimInfo object
499
500	<	simnfo->atoms = the_atoms;
501	<	simnfo->sr_interactions = the_sris;
502	<	simnfo->nGlobalExcludes = 0;
503	<	simnfo->excludes = the_excludes;
500	>	for( i=0; i<info->n_atoms; i++ ){
501	>	info->atoms[i]->set_vx( 0.0 );
502	>	info->atoms[i]->set_vy( 0.0 );
503	>	info->atoms[i]->set_vz( 0.0 );
504	>	}
505	>	}
506
507	+	void SimSetup::makeElement( double x, double y, double z ){
508
509	<	// get some of the tricky things that may still be in the globals
509	>	int k;
510	>	AtomStamp* current_atom;
511	>	DirectionalAtom* dAtom;
512	>	double rotMat[3][3];
513
514	+	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
515	+
516	+	current_atom = comp_stamps[current_comp]->getAtom( k );
517	+	if( !current_atom->havePosition() ){
518	+	sprintf( painCave.errMsg,
519	+	"SimSetup:initFromBass error.\n"
520	+	"\tComponent %s, atom %s does not have a position specified.\n"
521	+	"\tThe initialization routine is unable to give a start"
522	+	" position.\n",
523	+	comp_stamps[current_comp]->getID(),
524	+	current_atom->getType() );
525	+	painCave.isFatal = 1;
526	+	simError();
527	+	}
528	+
529	+	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
530	+	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
531	+	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
532	+
533	+	if( the_atoms[current_atom_ndx]->isDirectional() ){
534	+
535	+	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
536	+
537	+	rotMat[0][0] = 1.0;
538	+	rotMat[0][1] = 0.0;
539	+	rotMat[0][2] = 0.0;
540	+
541	+	rotMat[1][0] = 0.0;
542	+	rotMat[1][1] = 1.0;
543	+	rotMat[1][2] = 0.0;
544	+
545	+	rotMat[2][0] = 0.0;
546	+	rotMat[2][1] = 0.0;
547	+	rotMat[2][2] = 1.0;
548	+
549	+	dAtom->setA( rotMat );
550	+	}
551	+
552	+	current_atom_ndx++;
553	+	}
554	+
555	+	current_mol++;
556	+	current_comp_mol++;
557	+
558	+	if( current_comp_mol >= components_nmol[current_comp] ){
559	+
560	+	current_comp_mol = 0;
561	+	current_comp++;
562	+	}
563	+	}
564	+
565	+
566	+	void SimSetup::gatherInfo( void ){
567	+	int i,j,k;
568	+
569	+	ensembleCase = -1;
570	+	ffCase = -1;
571	+
572	+	// get the stamps and globals;
573	+	stamps = stamps;
574	+	globals = globals;
575	+
576	+	// set the easy ones first
577	+	info->target_temp = globals->getTargetTemp();
578	+	info->dt = globals->getDt();
579	+	info->run_time = globals->getRunTime();
580	+	n_components = globals->getNComponents();
581	+
582	+
583	+	// get the forceField
584	+
585	+	strcpy( force_field, globals->getForceField() );
586	+
587	+	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
588	+	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
589	+	else{
590	+	sprintf( painCave.errMsg,
591	+	"SimSetup Error. Unrecognized force field -> %s\n",
592	+	force_field );
593	+	painCave.isFatal = 1;
594	+	simError();
595	+	}
596	+
597	+	// get the ensemble
598	+
599	+	strcpy( ensemble, globals->getEnsemble() );
600	+
601	+	if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
602	+	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
603	+	else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
604	+	ensembleCase = NPTi_ENS;
605	+	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
606	+	else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
607	+	else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
608	+	else{
609	+	sprintf( painCave.errMsg,
610	+	"SimSetup Warning. Unrecognized Ensemble -> %s, "
611	+	"reverting to NVE for this simulation.\n",
612	+	ensemble );
613	+	painCave.isFatal = 0;
614	+	simError();
615	+	strcpy( ensemble, "NVE" );
616	+	ensembleCase = NVE_ENS;
617	+	}
618	+	strcpy( info->ensemble, ensemble );
619	+
620	+	// get the mixing rule
621	+
622	+	strcpy( info->mixingRule, globals->getMixingRule() );
623	+	info->usePBC = globals->getPBC();
624	+
625
626	<	if( the_globals->haveBox() ){
627	<	simnfo->box_x = the_globals->getBox();
628	<	simnfo->box_y = the_globals->getBox();
629	<	simnfo->box_z = the_globals->getBox();
626	>	// get the components and calculate the tot_nMol and indvidual n_mol
627	>
628	>	the_components = globals->getComponents();
629	>	components_nmol = new int[n_components];
630	>
631	>
632	>	if( !globals->haveNMol() ){
633	>	// we don't have the total number of molecules, so we assume it is
634	>	// given in each component
635	>
636	>	tot_nmol = 0;
637	>	for( i=0; i<n_components; i++ ){
638	>
639	>	if( !the_components[i]->haveNMol() ){
640	>	// we have a problem
641	>	sprintf( painCave.errMsg,
642	>	"SimSetup Error. No global NMol or component NMol"
643	>	" given. Cannot calculate the number of atoms.\n" );
644	>	painCave.isFatal = 1;
645	>	simError();
646	>	}
647	>
648	>	tot_nmol += the_components[i]->getNMol();
649	>	components_nmol[i] = the_components[i]->getNMol();
650	>	}
651		}
652	<	else if( the_globals->haveDensity() ){
652	>	else{
653	>	sprintf( painCave.errMsg,
654	>	"SimSetup error.\n"
655	>	"\tSorry, the ability to specify total"
656	>	" nMols and then give molfractions in the components\n"
657	>	"\tis not currently supported."
658	>	" Please give nMol in the components.\n" );
659	>	painCave.isFatal = 1;
660	>	simError();
661	>	}
662
663	+	// set the status, sample, and thermal kick times
664	+
665	+	if( globals->haveSampleTime() ){
666	+	info->sampleTime = globals->getSampleTime();
667	+	info->statusTime = info->sampleTime;
668	+	info->thermalTime = info->sampleTime;
669	+	}
670	+	else{
671	+	info->sampleTime = globals->getRunTime();
672	+	info->statusTime = info->sampleTime;
673	+	info->thermalTime = info->sampleTime;
674	+	}
675	+
676	+	if( globals->haveStatusTime() ){
677	+	info->statusTime = globals->getStatusTime();
678	+	}
679	+
680	+	if( globals->haveThermalTime() ){
681	+	info->thermalTime = globals->getThermalTime();
682	+	}
683	+
684	+	// check for the temperature set flag
685	+
686	+	if( globals->haveTempSet() ) info->setTemp = globals->getTempSet();
687	+
688	+	// get some of the tricky things that may still be in the globals
689	+
690	+	double boxVector[3];
691	+	if( globals->haveBox() ){
692	+	boxVector[0] = globals->getBox();
693	+	boxVector[1] = globals->getBox();
694	+	boxVector[2] = globals->getBox();
695	+
696	+	info->setBox( boxVector );
697	+	}
698	+	else if( globals->haveDensity() ){
699	+
700		double vol;
701	<	vol = (double)tot_nmol / the_globals->getDensity();
702	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
703	<	simnfo->box_y = simnfo->box_x;
704	<	simnfo->box_z = simnfo->box_x;
701	>	vol = (double)tot_nmol / globals->getDensity();
702	>	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
703	>	boxVector[1] = boxVector[0];
704	>	boxVector[2] = boxVector[0];
705	>
706	>	info->setBox( boxVector );
707		}
708		else{
709	<	if( !the_globals->haveBoxX() ){
709	>	if( !globals->haveBoxX() ){
710		sprintf( painCave.errMsg,
711		"SimSetup error, no periodic BoxX size given.\n" );
712		painCave.isFatal = 1;
713		simError();
714		}
715	<	simnfo->box_x = the_globals->getBoxX();
715	>	boxVector[0] = globals->getBoxX();
716
717	<	if( !the_globals->haveBoxY() ){
717	>	if( !globals->haveBoxY() ){
718		sprintf( painCave.errMsg,
719		"SimSetup error, no periodic BoxY size given.\n" );
720		painCave.isFatal = 1;
721		simError();
722		}
723	<	simnfo->box_y = the_globals->getBoxY();
723	>	boxVector[1] = globals->getBoxY();
724
725	<	if( !the_globals->haveBoxZ() ){
725	>	if( !globals->haveBoxZ() ){
726		sprintf( painCave.errMsg,
727		"SimSetup error, no periodic BoxZ size given.\n" );
728		painCave.isFatal = 1;
729		simError();
730		}
731	<	simnfo->box_z = the_globals->getBoxZ();
731	>	boxVector[2] = globals->getBoxZ();
732	>
733	>	info->setBox( boxVector );
734		}
735
736	+
737	+
738		#ifdef IS_MPI
739	<	strcpy( checkPointMsg, "Box size set up" );
739	>	strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" );
740		MPIcheckPoint();
741		#endif // is_mpi
742
743	+	}
744
382	–	// initialize the arrays
745
746	<	the_ff->setSimInfo( simnfo );
746	>	void SimSetup::finalInfoCheck( void ){
747	>	int index;
748	>	int usesDipoles;
749	>
750
751	<	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	<	}
751	>	// check electrostatic parameters
752
753	<	if( tot_bonds ){
754	<	makeBonds();
753	>	index = 0;
754	>	usesDipoles = 0;
755	>	while( (index < info->n_atoms) && !usesDipoles ){
756	>	usesDipoles = ((info->atoms)[index])->hasDipole();
757	>	index++;
758		}
759	+
760	+	#ifdef IS_MPI
761	+	int myUse = usesDipoles;
762	+	MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD );
763	+	#endif //is_mpi
764
765	<	if( tot_bends ){
397	<	makeBends();
398	<	}
765	>	double theEcr, theEst;
766
767	<	if( tot_torsions ){
768	<	makeTorsions();
769	<	}
770	<
404	<
405	<	if (the_globals->getUseRF() ) {
406	<	simnfo->useReactionField = 1;
407	<
408	<	if( !the_globals->haveECR() ){
767	>	if (globals->getUseRF() ) {
768	>	info->useReactionField = 1;
769	>
770	>	if( !globals->haveECR() ){
771		sprintf( painCave.errMsg,
772		"SimSetup Warning: using default value of 1/2 the smallest "
773		"box length for the electrostaticCutoffRadius.\n"
#	Line 413 | Line 775 | void SimSetup::createSim( void ){
775		painCave.isFatal = 0;
776		simError();
777		double smallest;
778	<	smallest = simnfo->box_x;
779	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
780	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
781	<	simnfo->ecr = 0.5 * smallest;
778	>	smallest = info->boxL[0];
779	>	if (info->boxL[1] <= smallest) smallest = info->boxL[1];
780	>	if (info->boxL[2] <= smallest) smallest = info->boxL[2];
781	>	theEcr = 0.5 * smallest;
782		} else {
783	<	simnfo->ecr        = the_globals->getECR();
783	>	theEcr = globals->getECR();
784		}
785
786	<	if( !the_globals->haveEST() ){
786	>	if( !globals->haveEST() ){
787		sprintf( painCave.errMsg,
788		"SimSetup Warning: using default value of 0.05 * the "
789		"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
790		);
791		painCave.isFatal = 0;
792		simError();
793	<	simnfo->est = 0.05 * simnfo->ecr;
793	>	theEst = 0.05 * theEcr;
794		} else {
795	<	simnfo->est        = the_globals->getEST();
795	>	theEst= globals->getEST();
796		}
797	+
798	+	info->setEcr( theEcr, theEst );
799
800	<	if(!the_globals->haveDielectric() ){
800	>	if(!globals->haveDielectric() ){
801		sprintf( painCave.errMsg,
802		"SimSetup Error: You are trying to use Reaction Field without"
803		"setting a dielectric constant!\n"
#	Line 441 | Line 805 | void SimSetup::createSim( void ){
805		painCave.isFatal = 1;
806		simError();
807		}
808	<	simnfo->dielectric = the_globals->getDielectric();
809	<	} else {
810	<	if (simnfo->n_dipoles) {
811	<
812	<	if( !the_globals->haveECR() ){
813	<	sprintf( painCave.errMsg,
814	<	"SimSetup Warning: using default value of 1/2 the smallest"
815	<	"box length for the electrostaticCutoffRadius.\n"
816	<	"I hope you have a very fast processor!\n");
817	<	painCave.isFatal = 0;
818	<	simError();
819	<	double smallest;
820	<	smallest = simnfo->box_x;
821	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
822	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
823	<	simnfo->ecr = 0.5 * smallest;
824	<	} else {
825	<	simnfo->ecr        = the_globals->getECR();
808	>	info->dielectric = globals->getDielectric();
809	>	}
810	>	else {
811	>	if (usesDipoles) {
812	>
813	>	if( !globals->haveECR() ){
814	>	sprintf( painCave.errMsg,
815	>	"SimSetup Warning: using default value of 1/2 the smallest "
816	>	"box length for the electrostaticCutoffRadius.\n"
817	>	"I hope you have a very fast processor!\n");
818	>	painCave.isFatal = 0;
819	>	simError();
820	>	double smallest;
821	>	smallest = info->boxL[0];
822	>	if (info->boxL[1] <= smallest) smallest = info->boxL[1];
823	>	if (info->boxL[2] <= smallest) smallest = info->boxL[2];
824	>	theEcr = 0.5 * smallest;
825	>	} else {
826	>	theEcr = globals->getECR();
827		}
828
829	<	if( !the_globals->haveEST() ){
830	<	sprintf( painCave.errMsg,
831	<	"SimSetup Warning: using default value of 5% of the"
832	<	"electrostaticCutoffRadius for the "
833	<	"electrostaticSkinThickness\n"
834	<	);
835	<	painCave.isFatal = 0;
836	<	simError();
837	<	simnfo->est = 0.05 * simnfo->ecr;
829	>	if( !globals->haveEST() ){
830	>	sprintf( painCave.errMsg,
831	>	"SimSetup Warning: using default value of 0.05 * the "
832	>	"electrostaticCutoffRadius for the "
833	>	"electrostaticSkinThickness\n"
834	>	);
835	>	painCave.isFatal = 0;
836	>	simError();
837	>	theEst = 0.05 * theEcr;
838		} else {
839	<	simnfo->est        = the_globals->getEST();
839	>	theEst= globals->getEST();
840		}
841	+
842	+	info->setEcr( theEcr, theEst );
843		}
844		}
845
846		#ifdef IS_MPI
847	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
847	>	strcpy( checkPointMsg, "post processing checks out" );
848		MPIcheckPoint();
849		#endif // is_mpi
850
851	<	if( the_globals->haveInitialConfig() ){
851	>	}
852	>
853	>	void SimSetup::initSystemCoords( void ){
854	>
855	>	if( globals->haveInitialConfig() ){
856
857		InitializeFromFile* fileInit;
858		#ifdef IS_MPI // is_mpi
859		if( worldRank == 0 ){
860		#endif //is_mpi
861	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
861	>	fileInit = new InitializeFromFile( globals->getInitialConfig() );
862		#ifdef IS_MPI
863		}else fileInit = new InitializeFromFile( NULL );
864		#endif
865	<	fileInit->read_xyz( simnfo ); // default velocities on
865	>	fileInit->readInit( info ); // default velocities on
866
867		delete fileInit;
868		}
#	Line 519 | Line 890 | void SimSetup::createSim( void ){
890		MPIcheckPoint();
891		#endif // is_mpi
892
893	+	}
894
523	–
524	–
525	–
895
896	<
896	>	void SimSetup::makeOutNames( void ){
897	>
898		#ifdef IS_MPI
899		if( worldRank == 0 ){
900		#endif // is_mpi
901
902	<	if( the_globals->haveFinalConfig() ){
903	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
902	>	if( globals->haveFinalConfig() ){
903	>	strcpy( info->finalName, globals->getFinalConfig() );
904		}
905		else{
906	<	strcpy( simnfo->finalName, inFileName );
906	>	strcpy( info->finalName, inFileName );
907		char* endTest;
908	<	int nameLength = strlen( simnfo->finalName );
909	<	endTest = &(simnfo->finalName[nameLength - 5]);
908	>	int nameLength = strlen( info->finalName );
909	>	endTest = &(info->finalName[nameLength - 5]);
910		if( !strcmp( endTest, ".bass" ) ){
911		strcpy( endTest, ".eor" );
912		}
#	Line 544 | Line 914 | void SimSetup::createSim( void ){
914		strcpy( endTest, ".eor" );
915		}
916		else{
917	<	endTest = &(simnfo->finalName[nameLength - 4]);
917	>	endTest = &(info->finalName[nameLength - 4]);
918		if( !strcmp( endTest, ".bss" ) ){
919		strcpy( endTest, ".eor" );
920		}
#	Line 552 | Line 922 | void SimSetup::createSim( void ){
922		strcpy( endTest, ".eor" );
923		}
924		else{
925	<	strcat( simnfo->finalName, ".eor" );
925	>	strcat( info->finalName, ".eor" );
926		}
927		}
928		}
929
930		// make the sample and status out names
931
932	<	strcpy( simnfo->sampleName, inFileName );
932	>	strcpy( info->sampleName, inFileName );
933		char* endTest;
934	<	int nameLength = strlen( simnfo->sampleName );
935	<	endTest = &(simnfo->sampleName[nameLength - 5]);
934	>	int nameLength = strlen( info->sampleName );
935	>	endTest = &(info->sampleName[nameLength - 5]);
936		if( !strcmp( endTest, ".bass" ) ){
937		strcpy( endTest, ".dump" );
938		}
#	Line 570 | Line 940 | void SimSetup::createSim( void ){
940		strcpy( endTest, ".dump" );
941		}
942		else{
943	<	endTest = &(simnfo->sampleName[nameLength - 4]);
943	>	endTest = &(info->sampleName[nameLength - 4]);
944		if( !strcmp( endTest, ".bss" ) ){
945		strcpy( endTest, ".dump" );
946		}
#	Line 578 | Line 948 | void SimSetup::createSim( void ){
948		strcpy( endTest, ".dump" );
949		}
950		else{
951	<	strcat( simnfo->sampleName, ".dump" );
951	>	strcat( info->sampleName, ".dump" );
952		}
953		}
954
955	<	strcpy( simnfo->statusName, inFileName );
956	<	nameLength = strlen( simnfo->statusName );
957	<	endTest = &(simnfo->statusName[nameLength - 5]);
955	>	strcpy( info->statusName, inFileName );
956	>	nameLength = strlen( info->statusName );
957	>	endTest = &(info->statusName[nameLength - 5]);
958		if( !strcmp( endTest, ".bass" ) ){
959		strcpy( endTest, ".stat" );
960		}
#	Line 592 | Line 962 | void SimSetup::createSim( void ){
962		strcpy( endTest, ".stat" );
963		}
964		else{
965	<	endTest = &(simnfo->statusName[nameLength - 4]);
965	>	endTest = &(info->statusName[nameLength - 4]);
966		if( !strcmp( endTest, ".bss" ) ){
967		strcpy( endTest, ".stat" );
968		}
#	Line 600 | Line 970 | void SimSetup::createSim( void ){
970		strcpy( endTest, ".stat" );
971		}
972		else{
973	<	strcat( simnfo->statusName, ".stat" );
973	>	strcat( info->statusName, ".stat" );
974		}
975		}
976
977		#ifdef IS_MPI
978		}
979		#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	–	}
980
981	<	if( the_globals->haveStatusTime() ){
625	<	simnfo->statusTime = the_globals->getStatusTime();
626	<	}
981	>	}
982
628	–	if( the_globals->haveThermalTime() ){
629	–	simnfo->thermalTime = the_globals->getThermalTime();
630	–	}
983
984	<	// check for the temperature set flag
984	>	void SimSetup::sysObjectsCreation( void ){
985
986	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
986	>	int i;
987
988	+	// create the forceField
989
990	<	//   // make the longe range forces and the integrator
990	>	createFF();
991
992	<	//   new AllLong( simnfo );
992	>	// extract componentList
993
994	<	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 );
994	>	compList();
995
996	+	// calc the number of atoms, bond, bends, and torsions
997
998	+	calcSysValues();
999
1000	<	// initialize the Fortran
1000	>	#ifdef IS_MPI
1001	>	// divide the molecules among the processors
1002
1003	<	simnfo->refreshSim();
1003	>	mpiMolDivide();
1004	>	#endif //is_mpi
1005
1006	<	if( !strcmp( simnfo->mixingRule, "standard") ){
1007	<	the_ff->initForceField( LB_MIXING_RULE );
1006	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1007	>
1008	>	makeSysArrays();
1009	>
1010	>	// make and initialize the molecules (all but atomic coordinates)
1011	>
1012	>	makeMolecules();
1013	>	info->identArray = new int[info->n_atoms];
1014	>	for(i=0; i<info->n_atoms; i++){
1015	>	info->identArray[i] = the_atoms[i]->getIdent();
1016		}
1017	<	else if( !strcmp( simnfo->mixingRule, "explicit") ){
1018	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
1019	<	}
1020	<	else{
1017	>
1018	>
1019	>
1020	>	}
1021	>
1022	>
1023	>	void SimSetup::createFF( void ){
1024	>
1025	>	switch( ffCase ){
1026	>
1027	>	case FF_DUFF:
1028	>	the_ff = new DUFF();
1029	>	break;
1030	>
1031	>	case FF_LJ:
1032	>	the_ff = new LJFF();
1033	>	break;
1034	>
1035	>	default:
1036		sprintf( painCave.errMsg,
1037	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
661	<	simnfo->mixingRule );
1037	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1038		painCave.isFatal = 1;
1039		simError();
1040		}
1041
666	–
1042		#ifdef IS_MPI
1043	<	strcpy( checkPointMsg,
669	<	"Successfully intialized the mixingRule for Fortran." );
1043	>	strcpy( checkPointMsg, "ForceField creation successful" );
1044		MPIcheckPoint();
1045		#endif // is_mpi
1046	+
1047		}
1048
674	–	void SimSetup::makeAtoms( void ){
1049
1050	<	int i, j, k, index;
677	<	double ux, uy, uz, uSqr, u;
678	<	AtomStamp* current_atom;
1050	>	void SimSetup::compList( void ){
1051
1052	<	DirectionalAtom* dAtom;
681	<	int molIndex, molStart, molEnd, nMemb, lMolIndex;
1052	>	int i;
1053
1054	<	lMolIndex = 0;
684	<	molIndex = 0;
685	<	index = 0;
686	<	for( i=0; i<n_components; i++ ){
1054	>	comp_stamps = new MoleculeStamp*[n_components];
1055
1056	<	for( j=0; j<components_nmol[i]; j++ ){
1056	>	// make an array of molecule stamps that match the components used.
1057	>	// also extract the used stamps out into a separate linked list
1058
1059	<	#ifdef IS_MPI
1060	<	if( mpiSim->getMyMolStart() <= molIndex &&
1061	<	molIndex <= mpiSim->getMyMolEnd() ){
1062	<	#endif // is_mpi
1059	>	info->nComponents = n_components;
1060	>	info->componentsNmol = components_nmol;
1061	>	info->compStamps = comp_stamps;
1062	>	info->headStamp = new LinkedMolStamp();
1063	>
1064	>	char* id;
1065	>	LinkedMolStamp* headStamp = info->headStamp;
1066	>	LinkedMolStamp* currentStamp = NULL;
1067	>	for( i=0; i<n_components; i++ ){
1068
1069	<	molStart = index;
1070	<	nMemb = comp_stamps[i]->getNAtoms();
1071	<	for( k=0; k<comp_stamps[i]->getNAtoms(); k++ ){
1072	<
699	<	current_atom = comp_stamps[i]->getAtom( k );
700	<	if( current_atom->haveOrientation() ){
701	<
702	<	dAtom = new DirectionalAtom(index);
703	<	simnfo->n_oriented++;
704	<	the_atoms[index] = dAtom;
705	<
706	<	ux = current_atom->getOrntX();
707	<	uy = current_atom->getOrntY();
708	<	uz = current_atom->getOrntZ();
709	<
710	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
711	<
712	<	u = sqrt( uSqr );
713	<	ux = ux / u;
714	<	uy = uy / u;
715	<	uz = uz / u;
716	<
717	<	dAtom->setSUx( ux );
718	<	dAtom->setSUy( uy );
719	<	dAtom->setSUz( uz );
720	<	}
721	<	else{
722	<	the_atoms[index] = new GeneralAtom(index);
723	<	}
724	<	the_atoms[index]->setType( current_atom->getType() );
725	<	the_atoms[index]->setIndex( index );
726	<
727	<	// increment the index and repeat;
728	<	index++;
729	<	}
730	<
731	<	molEnd = index -1;
732	<	the_molecules[lMolIndex].setNMembers( nMemb );
733	<	the_molecules[lMolIndex].setStartAtom( molStart );
734	<	the_molecules[lMolIndex].setEndAtom( molEnd );
735	<	the_molecules[lMolIndex].setStampID( i );
736	<	lMolIndex++;
1069	>	id = the_components[i]->getType();
1070	>	comp_stamps[i] = NULL;
1071	>
1072	>	// check to make sure the component isn't already in the list
1073
1074	<	#ifdef IS_MPI
1074	>	comp_stamps[i] = headStamp->match( id );
1075	>	if( comp_stamps[i] == NULL ){
1076	>
1077	>	// extract the component from the list;
1078	>
1079	>	currentStamp = stamps->extractMolStamp( id );
1080	>	if( currentStamp == NULL ){
1081	>	sprintf( painCave.errMsg,
1082	>	"SimSetup error: Component \"%s\" was not found in the "
1083	>	"list of declared molecules\n",
1084	>	id );
1085	>	painCave.isFatal = 1;
1086	>	simError();
1087		}
740	–	#endif //is_mpi
1088
1089	<	molIndex++;
1089	>	headStamp->add( currentStamp );
1090	>	comp_stamps[i] = headStamp->match( id );
1091		}
1092		}
1093
1094		#ifdef IS_MPI
1095	<	for( i=0; i<mpiSim->getMyNlocal(); i++ ) the_atoms[i]->setGlobalIndex( globalIndex[i] );
1096	<
1097	<	delete[] globalIndex;
1095	>	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
1096	>	MPIcheckPoint();
1097	>	#endif // is_mpi
1098
1099	<	mpiSim->mpiRefresh();
752	<	#endif //IS_MPI
753	<
754	<	the_ff->initializeAtoms();
1099	>
1100		}
1101
1102	<	void SimSetup::makeBonds( void ){
1102	>	void SimSetup::calcSysValues( void ){
1103	>	int i, j, k;
1104
759	–	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
760	–	bond_pair* the_bonds;
761	–	BondStamp* current_bond;
1105
1106	<	the_bonds = new bond_pair[tot_bonds];
1107	<	index = 0;
1108	<	offset = 0;
1109	<	molIndex = 0;
767	<
1106	>	tot_atoms = 0;
1107	>	tot_bonds = 0;
1108	>	tot_bends = 0;
1109	>	tot_torsions = 0;
1110		for( i=0; i<n_components; i++ ){
1111	+
1112	+	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
1113	+	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
1114	+	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
1115	+	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1116	+	}
1117
1118	<	for( j=0; j<components_nmol[i]; j++ ){
1118	>	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1119
1120	<	#ifdef IS_MPI
1121	<	if( mpiSim->getMyMolStart() <= molIndex &&
1122	<	molIndex <= mpiSim->getMyMolEnd() ){
1123	<	#endif // is_mpi
1124	<
1125	<	for( k=0; k<comp_stamps[i]->getNBonds(); k++ ){
1126	<
1127	<	current_bond = comp_stamps[i]->getBond( k );
1128	<	the_bonds[index].a = current_bond->getA() + offset;
781	<	the_bonds[index].b = current_bond->getB() + offset;
1120	>	info->n_atoms = tot_atoms;
1121	>	info->n_bonds = tot_bonds;
1122	>	info->n_bends = tot_bends;
1123	>	info->n_torsions = tot_torsions;
1124	>	info->n_SRI = tot_SRI;
1125	>	info->n_mol = tot_nmol;
1126	>
1127	>	info->molMembershipArray = new int[tot_atoms];
1128	>	}
1129
783	–	exI = the_bonds[index].a;
784	–	exJ = the_bonds[index].b;
1130
786	–	// exclude_I must always be the smaller of the pair
787	–	if( exI > exJ ){
788	–	tempEx = exI;
789	–	exI = exJ;
790	–	exJ = tempEx;
791	–	}
792	–
793	–
1131		#ifdef IS_MPI
1132
1133	<	the_excludes[index*2] =
1134	<	the_atoms[exI]->getGlobalIndex() + 1;
1135	<	the_excludes[index*2 + 1] =
1136	<	the_atoms[exJ]->getGlobalIndex() + 1;
1133	>	void SimSetup::mpiMolDivide( void ){
1134	>
1135	>	int i, j, k;
1136	>	int localMol, allMol;
1137	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1138
1139	<	#else  // isn't MPI
1140	<
1141	<	the_excludes[index*2] =     exI + 1;
804	<	the_excludes[index*2 + 1] = exJ + 1;
805	<	// fortran index from 1 (hence the +1 in the indexing)
806	<	#endif  //is_mpi
807	<
808	<	// increment the index and repeat;
809	<	index++;
810	<	}
811	<	offset += comp_stamps[i]->getNAtoms();
812	<
813	<	#ifdef IS_MPI
814	<	}
815	<	#endif //is_mpi
816	<
817	<	molIndex++;
818	<	}
819	<	}
1139	>	mpiSim = new mpiSimulation( info );
1140	>
1141	>	globalIndex = mpiSim->divideLabor();
1142
1143	<	the_ff->initializeBonds( the_bonds );
822	<	}
823	<
824	<	void SimSetup::makeBends( void ){
825	<
826	<	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
827	<	bend_set* the_bends;
828	<	BendStamp* current_bend;
829	<	LinkedAssign* extras;
830	<	LinkedAssign* current_extra;
1143	>	// set up the local variables
1144
1145	+	mol2proc = mpiSim->getMolToProcMap();
1146	+	molCompType = mpiSim->getMolComponentType();
1147	+
1148	+	allMol = 0;
1149	+	localMol = 0;
1150	+	local_atoms = 0;
1151	+	local_bonds = 0;
1152	+	local_bends = 0;
1153	+	local_torsions = 0;
1154	+	globalAtomIndex = 0;
1155
1156	<	the_bends = new bend_set[tot_bends];
834	<	index = 0;
835	<	offset = 0;
836	<	molIndex = 0;
1156	>
1157		for( i=0; i<n_components; i++ ){
1158
1159		for( j=0; j<components_nmol[i]; j++ ){
1160	<
1161	<	#ifdef IS_MPI
842	<	if( mpiSim->getMyMolStart() <= molIndex &&
843	<	molIndex <= mpiSim->getMyMolEnd() ){
844	<	#endif // is_mpi
845	<
846	<	for( k=0; k<comp_stamps[i]->getNBends(); k++ ){
847	<
848	<	current_bend = comp_stamps[i]->getBend( k );
849	<	the_bends[index].a = current_bend->getA() + offset;
850	<	the_bends[index].b = current_bend->getB() + offset;
851	<	the_bends[index].c = current_bend->getC() + offset;
852	<
853	<	if( current_bend->haveExtras() ){
854	<
855	<	extras = current_bend->getExtras();
856	<	current_extra = extras;
857	<
858	<	while( current_extra != NULL ){
859	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
860	<
861	<	switch( current_extra->getType() ){
862	<
863	<	case 0:
864	<	the_bends[index].ghost =
865	<	current_extra->getInt() + offset;
866	<	the_bends[index].isGhost = 1;
867	<	break;
868	<
869	<	case 1:
870	<	the_bends[index].ghost =
871	<	(int)current_extra->getDouble() + offset;
872	<	the_bends[index].isGhost = 1;
873	<	break;
874	<
875	<	default:
876	<	sprintf( painCave.errMsg,
877	<	"SimSetup Error: ghostVectorSource was neiter a "
878	<	"double nor an int.\n"
879	<	"-->Bend[%d] in %s\n",
880	<	k, comp_stamps[i]->getID() );
881	<	painCave.isFatal = 1;
882	<	simError();
883	<	}
884	<	}
885	<
886	<	else{
887	<
888	<	sprintf( painCave.errMsg,
889	<	"SimSetup Error: unhandled bend assignment:\n"
890	<	"    -->%s in Bend[%d] in %s\n",
891	<	current_extra->getlhs(),
892	<	k, comp_stamps[i]->getID() );
893	<	painCave.isFatal = 1;
894	<	simError();
895	<	}
896	<
897	<	current_extra = current_extra->getNext();
898	<	}
899	<	}
900	<
901	<	if( !the_bends[index].isGhost ){
902	<
903	<	exI = the_bends[index].a;
904	<	exJ = the_bends[index].c;
905	<	}
906	<	else{
907	<
908	<	exI = the_bends[index].a;
909	<	exJ = the_bends[index].b;
910	<	}
911	<
912	<	// exclude_I must always be the smaller of the pair
913	<	if( exI > exJ ){
914	<	tempEx = exI;
915	<	exI = exJ;
916	<	exJ = tempEx;
917	<	}
918	<
919	<
920	<	#ifdef IS_MPI
921	<
922	<	the_excludes[(index + tot_bonds)*2] =
923	<	the_atoms[exI]->getGlobalIndex() + 1;
924	<	the_excludes[(index + tot_bonds)*2 + 1] =
925	<	the_atoms[exJ]->getGlobalIndex() + 1;
926	<
927	<	#else  // isn't MPI
928	<
929	<	the_excludes[(index + tot_bonds)*2] =     exI + 1;
930	<	the_excludes[(index + tot_bonds)*2 + 1] = exJ + 1;
931	<	// fortran index from 1 (hence the +1 in the indexing)
932	<	#endif  //is_mpi
933	<
934	<
935	<	// increment the index and repeat;
936	<	index++;
937	<	}
938	<	offset += comp_stamps[i]->getNAtoms();
1160	>
1161	>	if( mol2proc[allMol] == worldRank ){
1162
1163	<	#ifdef IS_MPI
1163	>	local_atoms +=    comp_stamps[i]->getNAtoms();
1164	>	local_bonds +=    comp_stamps[i]->getNBonds();
1165	>	local_bends +=    comp_stamps[i]->getNBends();
1166	>	local_torsions += comp_stamps[i]->getNTorsions();
1167	>	localMol++;
1168	>	}
1169	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1170	>	info->molMembershipArray[globalAtomIndex] = allMol;
1171	>	globalAtomIndex++;
1172		}
942	–	#endif //is_mpi
1173
1174	<	molIndex++;
1174	>	allMol++;
1175		}
1176		}
1177	+	local_SRI = local_bonds + local_bends + local_torsions;
1178	+
1179	+	info->n_atoms = mpiSim->getMyNlocal();
1180	+
1181	+	if( local_atoms != info->n_atoms ){
1182	+	sprintf( painCave.errMsg,
1183	+	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1184	+	" localAtom (%d) are not equal.\n",
1185	+	info->n_atoms,
1186	+	local_atoms );
1187	+	painCave.isFatal = 1;
1188	+	simError();
1189	+	}
1190
1191	<	#ifdef IS_MPI
1192	<	sprintf( checkPointMsg,
1193	<	"Successfully created the bends list.\n" );
1191	>	info->n_bonds = local_bonds;
1192	>	info->n_bends = local_bends;
1193	>	info->n_torsions = local_torsions;
1194	>	info->n_SRI = local_SRI;
1195	>	info->n_mol = localMol;
1196	>
1197	>	strcpy( checkPointMsg, "Passed nlocal consistency check." );
1198		MPIcheckPoint();
1199	<	#endif // is_mpi
1199	>	}
1200
1201	+	#endif // is_mpi
1202
955	–	the_ff->initializeBends( the_bends );
956	–	}
1203
1204	<	void SimSetup::makeTorsions( void ){
1204	>	void SimSetup::makeSysArrays( void ){
1205	>	int i, j, k;
1206
960	–	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
961	–	torsion_set* the_torsions;
962	–	TorsionStamp* current_torsion;
1207
1208	<	the_torsions = new torsion_set[tot_torsions];
965	<	index = 0;
966	<	offset = 0;
967	<	molIndex = 0;
968	<	for( i=0; i<n_components; i++ ){
1208	>	// create the atom and short range interaction arrays
1209
1210	<	for( j=0; j<components_nmol[i]; j++ ){
1210	>	Atom::createArrays(info->n_atoms);
1211	>	the_atoms = new Atom*[info->n_atoms];
1212	>	the_molecules = new Molecule[info->n_mol];
1213	>	int molIndex;
1214
1215	+	// initialize the molecule's stampID's
1216	+
1217		#ifdef IS_MPI
1218	<	if( mpiSim->getMyMolStart() <= molIndex &&
974	<	molIndex <= mpiSim->getMyMolEnd() ){
975	<	#endif // is_mpi
1218	>
1219
1220	<	for( k=0; k<comp_stamps[i]->getNTorsions(); k++ ){
1220	>	molIndex = 0;
1221	>	for(i=0; i<mpiSim->getTotNmol(); i++){
1222	>
1223	>	if(mol2proc[i] == worldRank ){
1224	>	the_molecules[molIndex].setStampID( molCompType[i] );
1225	>	the_molecules[molIndex].setMyIndex( molIndex );
1226	>	the_molecules[molIndex].setGlobalIndex( i );
1227	>	molIndex++;
1228	>	}
1229	>	}
1230
1231	<	current_torsion = comp_stamps[i]->getTorsion( k );
1232	<	the_torsions[index].a = current_torsion->getA() + offset;
1233	<	the_torsions[index].b = current_torsion->getB() + offset;
1234	<	the_torsions[index].c = current_torsion->getC() + offset;
1235	<	the_torsions[index].d = current_torsion->getD() + offset;
1236	<
1237	<	exI = the_torsions[index].a;
1238	<	exJ = the_torsions[index].d;
1239	<
1240	<
1241	<	// exclude_I must always be the smaller of the pair
1242	<	if( exI > exJ ){
991	<	tempEx = exI;
992	<	exI = exJ;
993	<	exJ = tempEx;
994	<	}
995	<
996	<
997	<	#ifdef IS_MPI
998	<
999	<	the_excludes[(index + tot_bonds + tot_bends)*2] =
1000	<	the_atoms[exI]->getGlobalIndex() + 1;
1001	<	the_excludes[(index + tot_bonds + tot_bends)*2 + 1] =
1002	<	the_atoms[exJ]->getGlobalIndex() + 1;
1003	<
1004	<	#else  // isn't MPI
1005	<
1006	<	the_excludes[(index + tot_bonds + tot_bends)*2] =     exI + 1;
1007	<	the_excludes[(index + tot_bonds + tot_bends)*2 + 1] = exJ + 1;
1008	<	// fortran indexes from 1 (hence the +1 in the indexing)
1009	<	#endif  //is_mpi
1010	<
1011	<
1012	<	// increment the index and repeat;
1013	<	index++;
1231	>	#else // is_mpi
1232	>
1233	>	molIndex = 0;
1234	>	globalAtomIndex = 0;
1235	>	for(i=0; i<n_components; i++){
1236	>	for(j=0; j<components_nmol[i]; j++ ){
1237	>	the_molecules[molIndex].setStampID( i );
1238	>	the_molecules[molIndex].setMyIndex( molIndex );
1239	>	the_molecules[molIndex].setGlobalIndex( molIndex );
1240	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1241	>	info->molMembershipArray[globalAtomIndex] = molIndex;
1242	>	globalAtomIndex++;
1243		}
1015	–	offset += comp_stamps[i]->getNAtoms();
1016	–
1017	–	#ifdef IS_MPI
1018	–	}
1019	–	#endif //is_mpi
1020	–
1244		molIndex++;
1245		}
1246		}
1247	+
1248
1249	<	the_ff->initializeTorsions( the_torsions );
1026	<	}
1249	>	#endif // is_mpi
1250
1028	–	void SimSetup::initFromBass( void ){
1251
1252	<	int i, j, k;
1253	<	int n_cells;
1254	<	double cellx, celly, cellz;
1255	<	double temp1, temp2, temp3;
1256	<	int n_per_extra;
1257	<	int n_extra;
1258	<	int have_extra, done;
1037	<
1038	<	temp1 = (double)tot_nmol / 4.0;
1039	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
1040	<	temp3 = ceil( temp2 );
1041	<
1042	<	have_extra =0;
1043	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1044	<	have_extra =1;
1045	<
1046	<	n_cells = (int)temp3 - 1;
1047	<	cellx = simnfo->box_x / temp3;
1048	<	celly = simnfo->box_y / temp3;
1049	<	cellz = simnfo->box_z / temp3;
1050	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1051	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1052	<	n_per_extra = (int)ceil( temp1 );
1053	<
1054	<	if( n_per_extra > 4){
1055	<	sprintf( painCave.errMsg,
1056	<	"SimSetup error. There has been an error in constructing"
1057	<	" the non-complete lattice.\n" );
1058	<	painCave.isFatal = 1;
1059	<	simError();
1060	<	}
1252	>	if( info->n_SRI ){
1253	>
1254	>	Exclude::createArray(info->n_SRI);
1255	>	the_excludes = new Exclude*[info->n_SRI];
1256	>	for( int ex=0; ex<info->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
1257	>	info->globalExcludes = new int;
1258	>	info->n_exclude = info->n_SRI;
1259		}
1260		else{
1261	<	n_cells = (int)temp3;
1262	<	cellx = simnfo->box_x / temp3;
1263	<	celly = simnfo->box_y / temp3;
1264	<	cellz = simnfo->box_z / temp3;
1261	>
1262	>	Exclude::createArray( 1 );
1263	>	the_excludes = new Exclude*;
1264	>	the_excludes[0] = new Exclude(0);
1265	>	the_excludes[0]->setPair( 0,0 );
1266	>	info->globalExcludes = new int;
1267	>	info->globalExcludes[0] = 0;
1268	>	info->n_exclude = 0;
1269		}
1270
1271	<	current_mol = 0;
1070	<	current_comp_mol = 0;
1071	<	current_comp = 0;
1072	<	current_atom_ndx = 0;
1271	>	// set the arrays into the SimInfo object
1272
1273	<	for( i=0; i < n_cells ; i++ ){
1274	<	for( j=0; j < n_cells; j++ ){
1275	<	for( k=0; k < n_cells; k++ ){
1273	>	info->atoms = the_atoms;
1274	>	info->molecules = the_molecules;
1275	>	info->nGlobalExcludes = 0;
1276	>	info->excludes = the_excludes;
1277
1278	<	makeElement( i * cellx,
1079	<	j * celly,
1080	<	k * cellz );
1278	>	the_ff->setSimInfo( info );
1279
1280	<	makeElement( i * cellx + 0.5 * cellx,
1083	<	j * celly + 0.5 * celly,
1084	<	k * cellz );
1280	>	}
1281
1282	<	makeElement( i * cellx,
1087	<	j * celly + 0.5 * celly,
1088	<	k * cellz + 0.5 * cellz );
1282	>	void SimSetup::makeIntegrator( void ){
1283
1284	<	makeElement( i * cellx + 0.5 * cellx,
1285	<	j * celly,
1286	<	k * cellz + 0.5 * cellz );
1287	<	}
1288	<	}
1095	<	}
1284	>	NVT*  myNVT = NULL;
1285	>	NPTi* myNPTi = NULL;
1286	>	NPTf* myNPTf = NULL;
1287	>	NPTim* myNPTim = NULL;
1288	>	NPTfm* myNPTfm = NULL;
1289
1290	<	if( have_extra ){
1098	<	done = 0;
1290	>	switch( ensembleCase ){
1291
1292	<	int start_ndx;
1293	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1294	<	for( j=0; j < (n_cells+1) && !done; j++ ){
1292	>	case NVE_ENS:
1293	>	new NVE( info, the_ff );
1294	>	break;
1295
1296	<	if( i < n_cells ){
1296	>	case NVT_ENS:
1297	>	myNVT = new NVT( info, the_ff );
1298	>	myNVT->setTargetTemp(globals->getTargetTemp());
1299
1300	<	if( j < n_cells ){
1301	<	start_ndx = n_cells;
1108	<	}
1109	<	else start_ndx = 0;
1110	<	}
1111	<	else start_ndx = 0;
1300	>	if (globals->haveTauThermostat())
1301	>	myNVT->setTauThermostat(globals->getTauThermostat());
1302
1303	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
1303	>	else {
1304	>	sprintf( painCave.errMsg,
1305	>	"SimSetup error: If you use the NVT\n"
1306	>	"    ensemble, you must set tauThermostat.\n");
1307	>	painCave.isFatal = 1;
1308	>	simError();
1309	>	}
1310	>	break;
1311
1312	<	makeElement( i * cellx,
1313	<	j * celly,
1314	<	k * cellz );
1118	<	done = ( current_mol >= tot_nmol );
1312	>	case NPTi_ENS:
1313	>	myNPTi = new NPTi( info, the_ff );
1314	>	myNPTi->setTargetTemp( globals->getTargetTemp() );
1315
1316	<	if( !done && n_per_extra > 1 ){
1317	<	makeElement( i * cellx + 0.5 * cellx,
1318	<	j * celly + 0.5 * celly,
1319	<	k * cellz );
1320	<	done = ( current_mol >= tot_nmol );
1321	<	}
1316	>	if (globals->haveTargetPressure())
1317	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1318	>	else {
1319	>	sprintf( painCave.errMsg,
1320	>	"SimSetup error: If you use a constant pressure\n"
1321	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1322	>	painCave.isFatal = 1;
1323	>	simError();
1324	>	}
1325	>
1326	>	if( globals->haveTauThermostat() )
1327	>	myNPTi->setTauThermostat( globals->getTauThermostat() );
1328	>	else{
1329	>	sprintf( painCave.errMsg,
1330	>	"SimSetup error: If you use an NPT\n"
1331	>	"    ensemble, you must set tauThermostat.\n");
1332	>	painCave.isFatal = 1;
1333	>	simError();
1334	>	}
1335
1336	<	if( !done && n_per_extra > 2){
1337	<	makeElement( i * cellx,
1338	<	j * celly + 0.5 * celly,
1339	<	k * cellz + 0.5 * cellz );
1340	<	done = ( current_mol >= tot_nmol );
1341	<	}
1342	<
1343	<	if( !done && n_per_extra > 3){
1135	<	makeElement( i * cellx + 0.5 * cellx,
1136	<	j * celly,
1137	<	k * cellz + 0.5 * cellz );
1138	<	done = ( current_mol >= tot_nmol );
1139	<	}
1140	<	}
1141	<	}
1336	>	if( globals->haveTauBarostat() )
1337	>	myNPTi->setTauBarostat( globals->getTauBarostat() );
1338	>	else{
1339	>	sprintf( painCave.errMsg,
1340	>	"SimSetup error: If you use an NPT\n"
1341	>	"    ensemble, you must set tauBarostat.\n");
1342	>	painCave.isFatal = 1;
1343	>	simError();
1344		}
1345	<	}
1345	>	break;
1346
1347	+	case NPTf_ENS:
1348	+	myNPTf = new NPTf( info, the_ff );
1349	+	myNPTf->setTargetTemp( globals->getTargetTemp());
1350
1351	<	for( i=0; i<simnfo->n_atoms; i++ ){
1352	<	simnfo->atoms[i]->set_vx( 0.0 );
1353	<	simnfo->atoms[i]->set_vy( 0.0 );
1354	<	simnfo->atoms[i]->set_vz( 0.0 );
1355	<	}
1356	<	}
1351	>	if (globals->haveTargetPressure())
1352	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1353	>	else {
1354	>	sprintf( painCave.errMsg,
1355	>	"SimSetup error: If you use a constant pressure\n"
1356	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1357	>	painCave.isFatal = 1;
1358	>	simError();
1359	>	}
1360
1361	<	void SimSetup::makeElement( double x, double y, double z ){
1361	>	if( globals->haveTauThermostat() )
1362	>	myNPTf->setTauThermostat( globals->getTauThermostat() );
1363	>	else{
1364	>	sprintf( painCave.errMsg,
1365	>	"SimSetup error: If you use an NPT\n"
1366	>	"    ensemble, you must set tauThermostat.\n");
1367	>	painCave.isFatal = 1;
1368	>	simError();
1369	>	}
1370
1371	<	int k;
1372	<	AtomStamp* current_atom;
1373	<	DirectionalAtom* dAtom;
1374	<	double rotMat[3][3];
1371	>	if( globals->haveTauBarostat() )
1372	>	myNPTf->setTauBarostat( globals->getTauBarostat() );
1373	>	else{
1374	>	sprintf( painCave.errMsg,
1375	>	"SimSetup error: If you use an NPT\n"
1376	>	"    ensemble, you must set tauBarostat.\n");
1377	>	painCave.isFatal = 1;
1378	>	simError();
1379	>	}
1380	>	break;
1381	>
1382	>	case NPTim_ENS:
1383	>	myNPTim = new NPTim( info, the_ff );
1384	>	myNPTim->setTargetTemp( globals->getTargetTemp());
1385
1386	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
1386	>	if (globals->haveTargetPressure())
1387	>	myNPTim->setTargetPressure(globals->getTargetPressure());
1388	>	else {
1389	>	sprintf( painCave.errMsg,
1390	>	"SimSetup error: If you use a constant pressure\n"
1391	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1392	>	painCave.isFatal = 1;
1393	>	simError();
1394	>	}
1395	>
1396	>	if( globals->haveTauThermostat() )
1397	>	myNPTim->setTauThermostat( globals->getTauThermostat() );
1398	>	else{
1399	>	sprintf( painCave.errMsg,
1400	>	"SimSetup error: If you use an NPT\n"
1401	>	"    ensemble, you must set tauThermostat.\n");
1402	>	painCave.isFatal = 1;
1403	>	simError();
1404	>	}
1405
1406	<	current_atom = comp_stamps[current_comp]->getAtom( k );
1407	<	if( !current_atom->havePosition() ){
1406	>	if( globals->haveTauBarostat() )
1407	>	myNPTim->setTauBarostat( globals->getTauBarostat() );
1408	>	else{
1409		sprintf( painCave.errMsg,
1410	<	"SimSetup:initFromBass error.\n"
1411	<	"\tComponent %s, atom %s does not have a position specified.\n"
1167	<	"\tThe initialization routine is unable to give a start"
1168	<	" position.\n",
1169	<	comp_stamps[current_comp]->getID(),
1170	<	current_atom->getType() );
1410	>	"SimSetup error: If you use an NPT\n"
1411	>	"    ensemble, you must set tauBarostat.\n");
1412		painCave.isFatal = 1;
1413		simError();
1414		}
1415	+	break;
1416
1417	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
1418	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
1419	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
1417	>	case NPTfm_ENS:
1418	>	myNPTfm = new NPTfm( info, the_ff );
1419	>	myNPTfm->setTargetTemp( globals->getTargetTemp());
1420
1421	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
1421	>	if (globals->haveTargetPressure())
1422	>	myNPTfm->setTargetPressure(globals->getTargetPressure());
1423	>	else {
1424	>	sprintf( painCave.errMsg,
1425	>	"SimSetup error: If you use a constant pressure\n"
1426	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1427	>	painCave.isFatal = 1;
1428	>	simError();
1429	>	}
1430	>
1431	>	if( globals->haveTauThermostat() )
1432	>	myNPTfm->setTauThermostat( globals->getTauThermostat() );
1433	>	else{
1434	>	sprintf( painCave.errMsg,
1435	>	"SimSetup error: If you use an NPT\n"
1436	>	"    ensemble, you must set tauThermostat.\n");
1437	>	painCave.isFatal = 1;
1438	>	simError();
1439	>	}
1440
1441	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
1441	>	if( globals->haveTauBarostat() )
1442	>	myNPTfm->setTauBarostat( globals->getTauBarostat() );
1443	>	else{
1444	>	sprintf( painCave.errMsg,
1445	>	"SimSetup error: If you use an NPT\n"
1446	>	"    ensemble, you must set tauBarostat.\n");
1447	>	painCave.isFatal = 1;
1448	>	simError();
1449	>	}
1450	>	break;
1451
1452	<	rotMat[0][0] = 1.0;
1453	<	rotMat[0][1] = 0.0;
1454	<	rotMat[0][2] = 0.0;
1452	>	default:
1453	>	sprintf( painCave.errMsg,
1454	>	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1455	>	painCave.isFatal = 1;
1456	>	simError();
1457	>	}
1458
1459	<	rotMat[1][0] = 0.0;
1188	<	rotMat[1][1] = 1.0;
1189	<	rotMat[1][2] = 0.0;
1459	>	}
1460
1461	<	rotMat[2][0] = 0.0;
1192	<	rotMat[2][1] = 0.0;
1193	<	rotMat[2][2] = 1.0;
1461	>	void SimSetup::initFortran( void ){
1462
1463	<	dAtom->setA( rotMat );
1464	<	}
1465	<
1466	<	current_atom_ndx++;
1463	>	info->refreshSim();
1464	>
1465	>	if( !strcmp( info->mixingRule, "standard") ){
1466	>	the_ff->initForceField( LB_MIXING_RULE );
1467		}
1468	+	else if( !strcmp( info->mixingRule, "explicit") ){
1469	+	the_ff->initForceField( EXPLICIT_MIXING_RULE );
1470	+	}
1471	+	else{
1472	+	sprintf( painCave.errMsg,
1473	+	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
1474	+	info->mixingRule );
1475	+	painCave.isFatal = 1;
1476	+	simError();
1477	+	}
1478
1201	–	current_mol++;
1202	–	current_comp_mol++;
1479
1480	<	if( current_comp_mol >= components_nmol[current_comp] ){
1480	>	#ifdef IS_MPI
1481	>	strcpy( checkPointMsg,
1482	>	"Successfully intialized the mixingRule for Fortran." );
1483	>	MPIcheckPoint();
1484	>	#endif // is_mpi
1485
1206	–	current_comp_mol = 0;
1207	–	current_comp++;
1208	–	}
1486		}

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