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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 378 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 626 by mmeineke, Wed Jul 16 21:30:56 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	+	// initialize the Fortran
113	+
114	+	initFortran();
115	+
116	+
117	+
118	+	}
119	+
120	+
121	+	void SimSetup::makeMolecules( void ){
122	+
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	+	bond_pair* theBonds;
134	+	bend_set* theBends;
135	+	torsion_set* theTorsions;
136	+
137
138	+	//init the forceField paramters
139
140	<	// 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];
140	>	the_ff->readParams();
141
142	<	if( !the_globals->haveNMol() ){
143	<	// we don't have the total number of molecules, so we assume it is
117	<	// given in each component
142	>
143	>	// init the atoms
144
145	<	tot_nmol = 0;
146	<	for( i=0; i<n_components; i++ ){
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	>	stampID = the_molecules[i].getStampID();
152
153	<	if( !the_components[i]->haveNMol() ){
154	<	// we have a problem
155	<	sprintf( painCave.errMsg,
156	<	"SimSetup Error. No global NMol or component NMol"
157	<	" given. Cannot calculate the number of atoms.\n" );
127	<	painCave.isFatal = 1;
128	<	simError();
129	<	}
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	<	tot_nmol += the_components[i]->getNMol();
160	<	components_nmol[i] = the_components[i]->getNMol();
161	<	}
162	<	}
163	<	else{
164	<	sprintf( painCave.errMsg,
165	<	"SimSetup error.\n"
166	<	"\tSorry, the ability to specify total"
167	<	" 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();
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	<	//     tot_nmol = the_globals->getNMol();
171	>	for(j=0; j<molInfo.nAtoms; j++){
172	>
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	>	else{
196	>	molInfo.myAtoms[j] = new GeneralAtom(j + atomOffset);
197	>	}
198	>	molInfo.myAtoms[j]->setType( currentAtom->getType() );
199
148	–	//   //we have the total number of molecules, now we check for molfractions
149	–	//     for( i=0; i<n_components; i++ ){
150	–
151	–	//       if( !the_components[i]->haveMolFraction() ){
152	–
153	–	//  if( !the_components[i]->haveNMol() ){
154	–	//    //we have a problem
155	–	//    std::cerr << "SimSetup error. Neither molFraction nor "
156	–	//              << " nMol was given in component
157	–
158	–	}
159	–
200		#ifdef IS_MPI
201	<	strcpy( checkPointMsg, "Have the number of components" );
202	<	MPIcheckPoint();
201	>
202	>	molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
203	>
204		#endif // is_mpi
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	<	// make an array of molecule stamps that match the components used.
215	<	// also extract the used stamps out into a separate linked list
214	>	exI = theBonds[j].a;
215	>	exJ = theBonds[j].b;
216
217	<	simnfo->nComponents = n_components;
218	<	simnfo->componentsNmol = components_nmol;
219	<	simnfo->compStamps = comp_stamps;
220	<	simnfo->headStamp = new LinkedMolStamp();
221	<
222	<	char* id;
223	<	LinkedMolStamp* headStamp = simnfo->headStamp;
224	<	LinkedMolStamp* currentStamp = NULL;
225	<	for( i=0; i<n_components; i++ ){
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	<	id = the_components[i]->getType();
233	<	comp_stamps[i] = NULL;
234	<
235	<	// check to make sure the component isn't already in the list
232	>	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
233	>	#endif  //is_mpi
234	>	}
235	>	excludeOffset += molInfo.nBonds;
236
237	<	comp_stamps[i] = headStamp->match( id );
238	<	if( comp_stamps[i] == NULL ){
237	>	//make the bends
238	>	for(j=0; j<molInfo.nBends; j++){
239
240	<	// extract the component from the list;
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	<	currentStamp = the_stamps->extractMolStamp( id );
305	<	if( currentStamp == NULL ){
306	<	sprintf( painCave.errMsg,
307	<	"SimSetup error: Component \"%s\" was not found in the "
308	<	"list of declared molecules\n",
193	<	id );
194	<	painCave.isFatal = 1;
195	<	simError();
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	<	headStamp->add( currentStamp );
317	<	comp_stamps[i] = headStamp->match( id );
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	<	}
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	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
342	<	MPIcheckPoint();
343	<	#endif // is_mpi
344	<
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
209	–
210	–
211	–	// caclulate the number of atoms, bonds, bends and torsions
212	–
213	–	tot_atoms = 0;
214	–	tot_bonds = 0;
215	–	tot_bends = 0;
216	–	tot_torsions = 0;
217	–	for( i=0; i<n_components; i++ ){
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	<
235	<	#ifdef IS_MPI
362	>	the_molecules[i].initialize( molInfo );
363
237	–	// divide the molecules among processors here.
238	–
239	–	mpiSim = new mpiSimulation( simnfo );
240	–
241	–
364
365	<	globalIndex = mpiSim->divideLabor();
366	<
367	<
368	<
247	<	// set up the local variables
248	<
249	<	int localMol, allMol;
250	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
251	<
252	<	allMol = 0;
253	<	localMol = 0;
254	<	local_atoms = 0;
255	<	local_bonds = 0;
256	<	local_bends = 0;
257	<	local_torsions = 0;
258	<	for( i=0; i<n_components; i++ ){
259	<
260	<	for( j=0; j<components_nmol[i]; j++ ){
261	<
262	<	if( mpiSim->getMyMolStart() <= allMol &&
263	<	allMol <= mpiSim->getMyMolEnd() ){
264	<
265	<	local_atoms +=    comp_stamps[i]->getNAtoms();
266	<	local_bonds +=    comp_stamps[i]->getNBonds();
267	<	local_bends +=    comp_stamps[i]->getNBends();
268	<	local_torsions += comp_stamps[i]->getNTorsions();
269	<	localMol++;
270	<	}
271	<	allMol++;
272	<	}
365	>	atomOffset += molInfo.nAtoms;
366	>	delete[] theBonds;
367	>	delete[] theBends;
368	>	delete[] theTorsions;
369		}
274	–	local_SRI = local_bonds + local_bends + local_torsions;
275	–
370
371	<	simnfo->n_atoms = mpiSim->getMyNlocal();
372	<
279	<	if( local_atoms != simnfo->n_atoms ){
280	<	sprintf( painCave.errMsg,
281	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
282	<	" localAtom (%d) are note equal.\n",
283	<	simnfo->n_atoms,
284	<	local_atoms );
285	<	painCave.isFatal = 1;
286	<	simError();
287	<	}
288	<
289	<	simnfo->n_bonds = local_bonds;
290	<	simnfo->n_bends = local_bends;
291	<	simnfo->n_torsions = local_torsions;
292	<	simnfo->n_SRI = local_SRI;
293	<	simnfo->n_mol = localMol;
294	<
295	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
371	>	#ifdef IS_MPI
372	>	sprintf( checkPointMsg, "all molecules initialized succesfully" );
373		MPIcheckPoint();
297	–
298	–
374		#endif // is_mpi
300	–
375
376	<	// create the atom and short range interaction arrays
376	>	// clean up the forcefield
377	>	the_ff->calcRcut();
378	>	the_ff->cleanMe();
379
380	<	Atom::createArrays(simnfo->n_atoms);
305	<	the_atoms = new Atom*[simnfo->n_atoms];
306	<	the_molecules = new Molecule[simnfo->n_mol];
380	>	}
381
382	+	void SimSetup::initFromBass( void ){
383
384	<	if( simnfo->n_SRI ){
385	<	the_sris = new SRI*[simnfo->n_SRI];
386	<	the_excludes = new int[2 * simnfo->n_SRI];
387	<	simnfo->globalExcludes = new int;
388	<	simnfo->n_exclude = tot_SRI;
389	<	}
390	<	else{
316	<
317	<	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;
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	<	simnfo->n_exclude = 1;
393	<	}
392	>	temp1 = (double)tot_nmol / 4.0;
393	>	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
394	>	temp3 = ceil( temp2 );
395
396	<	// set the arrays into the SimInfo object
396	>	have_extra =0;
397	>	if( temp2 < temp3 ){ // we have a non-complete lattice
398	>	have_extra =1;
399
400	<	simnfo->atoms = the_atoms;
401	<	simnfo->sr_interactions = the_sris;
402	<	simnfo->nGlobalExcludes = 0;
403	<	simnfo->excludes = the_excludes;
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	<
334	<	// get some of the tricky things that may still be in the globals
335	<
336	<	if( simnfo->n_dipoles ){
337	<
338	<	if( !the_globals->haveRRF() ){
408	>	if( n_per_extra > 4){
409		sprintf( painCave.errMsg,
410	<	"SimSetup Error, system has dipoles, but no rRF was set.\n");
410	>	"SimSetup error. There has been an error in constructing"
411	>	" the non-complete lattice.\n" );
412		painCave.isFatal = 1;
413		simError();
414		}
415	<	if( !the_globals->haveDielectric() ){
415	>	}
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	>	current_mol = 0;
424	>	current_comp_mol = 0;
425	>	current_comp = 0;
426	>	current_atom_ndx = 0;
427	>
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	>	makeElement( i * cellx,
433	>	j * celly,
434	>	k * cellz );
435	>
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	>	makeElement( i * cellx + 0.5 * cellx,
445	>	j * celly,
446	>	k * cellz + 0.5 * cellz );
447	>	}
448	>	}
449	>	}
450	>
451	>	if( have_extra ){
452	>	done = 0;
453	>
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	>
499	>
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	>	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 Error, system has dipoles, but no"
520	<	" dielectric was set.\n" );
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	<	simnfo->rRF        = the_globals->getRRF();
530	<	simnfo->dielectric = the_globals->getDielectric();
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	<	#ifdef IS_MPI
556	<	strcpy( checkPointMsg, "rRf and dielectric check out" );
557	<	MPIcheckPoint();
558	<	#endif // is_mpi
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
406	–	// initialize the arrays
745
746	<	the_ff->setSimInfo( simnfo );
746	>	void SimSetup::finalInfoCheck( void ){
747	>	int index;
748	>	int usesDipoles;
749	>
750
751	<	makeAtoms();
411	<	simnfo->identArray = new int[simnfo->n_atoms];
412	<	for(i=0; i<simnfo->n_atoms; i++){
413	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
414	<	}
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 ){
421	<	makeBends();
422	<	}
765	>	double theEcr, theEst;
766
767	<	if( tot_torsions ){
768	<	makeTorsions();
769	<	}
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"
774	>	"I hope you have a very fast processor!\n");
775	>	painCave.isFatal = 0;
776	>	simError();
777	>	double 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	>	theEcr = globals->getECR();
784	>	}
785
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	+	theEst = 0.05 * theEcr;
794	+	} else {
795	+	theEst= globals->getEST();
796	+	}
797
798	+	info->setEcr( theEcr, theEst );
799	+
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"
804	+	);
805	+	painCave.isFatal = 1;
806	+	simError();
807	+	}
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( !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	+	theEst= globals->getEST();
840	+	}
841
842	+	info->setEcr( theEcr, theEst );
843	+	}
844	+	}
845
846	+	#ifdef IS_MPI
847	+	strcpy( checkPointMsg, "post processing checks out" );
848	+	MPIcheckPoint();
849	+	#endif // is_mpi
850
851	+	}
852
853	<	if( the_globals->haveInitialConfig() ){
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->read_xyz( info ); // default velocities on
866
867		delete fileInit;
868		}
#	Line 468 | Line 890 | void SimSetup::createSim( void ){
890		MPIcheckPoint();
891		#endif // is_mpi
892
893	+	}
894
472	–
473	–
474	–
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 493 | 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 501 | 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 519 | 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 527 | 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 541 | 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 549 | 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
980	<
981	<	// set the status, sample, and themal kick times
982	<
983	<	if( the_globals->haveSampleTime() ){
984	<	simnfo->sampleTime = the_globals->getSampleTime();
985	<	simnfo->statusTime = simnfo->sampleTime;
986	<	simnfo->thermalTime = simnfo->sampleTime;
987	<	}
988	<	else{
568	<	simnfo->sampleTime = the_globals->getRunTime();
569	<	simnfo->statusTime = simnfo->sampleTime;
570	<	simnfo->thermalTime = simnfo->sampleTime;
571	<	}
980	>
981	>	}
982	>
983	>
984	>	void SimSetup::sysObjectsCreation( void ){
985	>
986	>	int i;
987	>
988	>	// create the forceField
989
990	<	if( the_globals->haveStatusTime() ){
574	<	simnfo->statusTime = the_globals->getStatusTime();
575	<	}
990	>	createFF();
991
992	<	if( the_globals->haveThermalTime() ){
578	<	simnfo->thermalTime = the_globals->getThermalTime();
579	<	}
992	>	// extract componentList
993
994	<	// check for the temperature set flag
994	>	compList();
995
996	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
996	>	// calc the number of atoms, bond, bends, and torsions
997
998	+	calcSysValues();
999
1000	<	//   // make the longe range forces and the integrator
1000	>	#ifdef IS_MPI
1001	>	// divide the molecules among the processors
1002	>
1003	>	mpiMolDivide();
1004	>	#endif //is_mpi
1005	>
1006	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1007	>
1008	>	makeSysArrays();
1009
1010	<	//   new AllLong( simnfo );
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	>
1018
590	–	if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo, the_ff );
591	–	if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo, the_ff );
592	–	if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff );
593	–	if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
1019
1020	+	}
1021
1022
1023	<	// initialize the Fortran
1024	<
1025	<	simnfo->refreshSim();
1026	<
1027	<	if( !strcmp( simnfo->mixingRule, "standard") ){
1028	<	the_ff->initForceField( LB_MIXING_RULE );
1029	<	}
1030	<	else if( !strcmp( simnfo->mixingRule, "explicit") ){
1031	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
1032	<	}
1033	<	else{
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",
610	<	simnfo->mixingRule );
1037	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1038		painCave.isFatal = 1;
1039		simError();
1040		}
1041
615	–
1042		#ifdef IS_MPI
1043	<	strcpy( checkPointMsg,
618	<	"Successfully intialized the mixingRule for Fortran." );
1043	>	strcpy( checkPointMsg, "ForceField creation successful" );
1044		MPIcheckPoint();
1045		#endif // is_mpi
1046	+
1047		}
1048
623	–	void SimSetup::makeAtoms( void ){
1049
1050	<	int i, j, k, index;
626	<	double ux, uy, uz, uSqr, u;
627	<	AtomStamp* current_atom;
1050	>	void SimSetup::compList( void ){
1051
1052	<	DirectionalAtom* dAtom;
630	<	int molIndex, molStart, molEnd, nMemb, lMolIndex;
1052	>	int i;
1053
1054	<	lMolIndex = 0;
633	<	molIndex = 0;
634	<	index = 0;
635	<	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	<
648	<	current_atom = comp_stamps[i]->getAtom( k );
649	<	if( current_atom->haveOrientation() ){
650	<
651	<	dAtom = new DirectionalAtom(index);
652	<	simnfo->n_oriented++;
653	<	the_atoms[index] = dAtom;
654	<
655	<	ux = current_atom->getOrntX();
656	<	uy = current_atom->getOrntY();
657	<	uz = current_atom->getOrntZ();
658	<
659	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
660	<
661	<	u = sqrt( uSqr );
662	<	ux = ux / u;
663	<	uy = uy / u;
664	<	uz = uz / u;
665	<
666	<	dAtom->setSUx( ux );
667	<	dAtom->setSUy( uy );
668	<	dAtom->setSUz( uz );
669	<	}
670	<	else{
671	<	the_atoms[index] = new GeneralAtom(index);
672	<	}
673	<	the_atoms[index]->setType( current_atom->getType() );
674	<	the_atoms[index]->setIndex( index );
675	<
676	<	// increment the index and repeat;
677	<	index++;
678	<	}
679	<
680	<	molEnd = index -1;
681	<	the_molecules[lMolIndex].setNMembers( nMemb );
682	<	the_molecules[lMolIndex].setStartAtom( molStart );
683	<	the_molecules[lMolIndex].setEndAtom( molEnd );
684	<	the_molecules[lMolIndex].setStampID( i );
685	<	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		}
689	–	#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();
701	<	#endif //IS_MPI
702	<
703	<	the_ff->initializeAtoms();
1099	>
1100		}
1101
1102	<	void SimSetup::makeBonds( void ){
1102	>	void SimSetup::calcSysValues( void ){
1103	>	int i, j, k;
1104
708	–	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
709	–	bond_pair* the_bonds;
710	–	BondStamp* current_bond;
1105
1106	<	the_bonds = new bond_pair[tot_bonds];
1107	<	index = 0;
1108	<	offset = 0;
1109	<	molIndex = 0;
716	<
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;
730	<	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
732	–	exI = the_bonds[index].a;
733	–	exJ = the_bonds[index].b;
1130
735	–	// exclude_I must always be the smaller of the pair
736	–	if( exI > exJ ){
737	–	tempEx = exI;
738	–	exI = exJ;
739	–	exJ = tempEx;
740	–	}
741	–
742	–
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;
753	<	the_excludes[index*2 + 1] = exJ + 1;
754	<	// fortran index from 1 (hence the +1 in the indexing)
755	<	#endif  //is_mpi
756	<
757	<	// increment the index and repeat;
758	<	index++;
759	<	}
760	<	offset += comp_stamps[i]->getNAtoms();
761	<
762	<	#ifdef IS_MPI
763	<	}
764	<	#endif //is_mpi
765	<
766	<	molIndex++;
767	<	}
768	<	}
1139	>	mpiSim = new mpiSimulation( info );
1140	>
1141	>	globalIndex = mpiSim->divideLabor();
1142
1143	<	the_ff->initializeBonds( the_bonds );
771	<	}
772	<
773	<	void SimSetup::makeBends( void ){
774	<
775	<	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
776	<	bend_set* the_bends;
777	<	BendStamp* current_bend;
778	<	LinkedAssign* extras;
779	<	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];
783	<	index = 0;
784	<	offset = 0;
785	<	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
791	<	if( mpiSim->getMyMolStart() <= molIndex &&
792	<	molIndex <= mpiSim->getMyMolEnd() ){
793	<	#endif // is_mpi
794	<
795	<	for( k=0; k<comp_stamps[i]->getNBends(); k++ ){
796	<
797	<	current_bend = comp_stamps[i]->getBend( k );
798	<	the_bends[index].a = current_bend->getA() + offset;
799	<	the_bends[index].b = current_bend->getB() + offset;
800	<	the_bends[index].c = current_bend->getC() + offset;
801	<
802	<	if( current_bend->haveExtras() ){
803	<
804	<	extras = current_bend->getExtras();
805	<	current_extra = extras;
806	<
807	<	while( current_extra != NULL ){
808	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
809	<
810	<	switch( current_extra->getType() ){
811	<
812	<	case 0:
813	<	the_bends[index].ghost =
814	<	current_extra->getInt() + offset;
815	<	the_bends[index].isGhost = 1;
816	<	break;
817	<
818	<	case 1:
819	<	the_bends[index].ghost =
820	<	(int)current_extra->getDouble() + offset;
821	<	the_bends[index].isGhost = 1;
822	<	break;
823	<
824	<	default:
825	<	sprintf( painCave.errMsg,
826	<	"SimSetup Error: ghostVectorSource was neiter a "
827	<	"double nor an int.\n"
828	<	"-->Bend[%d] in %s\n",
829	<	k, comp_stamps[i]->getID() );
830	<	painCave.isFatal = 1;
831	<	simError();
832	<	}
833	<	}
834	<
835	<	else{
836	<
837	<	sprintf( painCave.errMsg,
838	<	"SimSetup Error: unhandled bend assignment:\n"
839	<	"    -->%s in Bend[%d] in %s\n",
840	<	current_extra->getlhs(),
841	<	k, comp_stamps[i]->getID() );
842	<	painCave.isFatal = 1;
843	<	simError();
844	<	}
845	<
846	<	current_extra = current_extra->getNext();
847	<	}
848	<	}
849	<
850	<	if( !the_bends[index].isGhost ){
851	<
852	<	exI = the_bends[index].a;
853	<	exJ = the_bends[index].c;
854	<	}
855	<	else{
856	<
857	<	exI = the_bends[index].a;
858	<	exJ = the_bends[index].b;
859	<	}
860	<
861	<	// exclude_I must always be the smaller of the pair
862	<	if( exI > exJ ){
863	<	tempEx = exI;
864	<	exI = exJ;
865	<	exJ = tempEx;
866	<	}
867	<
868	<
869	<	#ifdef IS_MPI
870	<
871	<	the_excludes[(index + tot_bonds)*2] =
872	<	the_atoms[exI]->getGlobalIndex() + 1;
873	<	the_excludes[(index + tot_bonds)*2 + 1] =
874	<	the_atoms[exJ]->getGlobalIndex() + 1;
875	<
876	<	#else  // isn't MPI
877	<
878	<	the_excludes[(index + tot_bonds)*2] =     exI + 1;
879	<	the_excludes[(index + tot_bonds)*2 + 1] = exJ + 1;
880	<	// fortran index from 1 (hence the +1 in the indexing)
881	<	#endif  //is_mpi
882	<
883	<
884	<	// increment the index and repeat;
885	<	index++;
886	<	}
887	<	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		}
891	–	#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
904	–	the_ff->initializeBends( the_bends );
905	–	}
1203
1204	<	void SimSetup::makeTorsions( void ){
1204	>	void SimSetup::makeSysArrays( void ){
1205	>	int i, j, k;
1206
909	–	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
910	–	torsion_set* the_torsions;
911	–	TorsionStamp* current_torsion;
1207
1208	<	the_torsions = new torsion_set[tot_torsions];
914	<	index = 0;
915	<	offset = 0;
916	<	molIndex = 0;
917	<	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	<	#ifdef IS_MPI
922	<	if( mpiSim->getMyMolStart() <= molIndex &&
923	<	molIndex <= mpiSim->getMyMolEnd() ){
924	<	#endif // is_mpi
1215	>	// initialize the molecule's stampID's
1216
1217	<	for( k=0; k<comp_stamps[i]->getNTorsions(); k++ ){
1217	>	#ifdef IS_MPI
1218	>
1219
1220	<	current_torsion = comp_stamps[i]->getTorsion( k );
1221	<	the_torsions[index].a = current_torsion->getA() + offset;
1222	<	the_torsions[index].b = current_torsion->getB() + offset;
1223	<	the_torsions[index].c = current_torsion->getC() + offset;
1224	<	the_torsions[index].d = current_torsion->getD() + offset;
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	<	exI = the_torsions[index].a;
1232	<	exJ = the_torsions[index].d;
1233	<
1234	<
1235	<	// exclude_I must always be the smaller of the pair
1236	<	if( exI > exJ ){
1237	<	tempEx = exI;
1238	<	exI = exJ;
1239	<	exJ = tempEx;
1240	<	}
1241	<
1242	<
946	<	#ifdef IS_MPI
947	<
948	<	the_excludes[(index + tot_bonds + tot_bends)*2] =
949	<	the_atoms[exI]->getGlobalIndex() + 1;
950	<	the_excludes[(index + tot_bonds + tot_bends)*2 + 1] =
951	<	the_atoms[exJ]->getGlobalIndex() + 1;
952	<
953	<	#else  // isn't MPI
954	<
955	<	the_excludes[(index + tot_bonds + tot_bends)*2] =     exI + 1;
956	<	the_excludes[(index + tot_bonds + tot_bends)*2 + 1] = exJ + 1;
957	<	// fortran indexes from 1 (hence the +1 in the indexing)
958	<	#endif  //is_mpi
959	<
960	<
961	<	// increment the index and repeat;
962	<	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		}
964	–	offset += comp_stamps[i]->getNAtoms();
965	–
966	–	#ifdef IS_MPI
967	–	}
968	–	#endif //is_mpi
969	–
1244		molIndex++;
1245		}
1246		}
1247	+
1248
1249	<	the_ff->initializeTorsions( the_torsions );
975	<	}
1249	>	#endif // is_mpi
1250
977	–	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;
986	<
987	<	temp1 = (double)tot_nmol / 4.0;
988	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
989	<	temp3 = ceil( temp2 );
990	<
991	<	have_extra =0;
992	<	if( temp2 < temp3 ){ // we have a non-complete lattice
993	<	have_extra =1;
994	<
995	<	n_cells = (int)temp3 - 1;
996	<	cellx = simnfo->box_x / temp3;
997	<	celly = simnfo->box_y / temp3;
998	<	cellz = simnfo->box_z / temp3;
999	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1000	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1001	<	n_per_extra = (int)ceil( temp1 );
1002	<
1003	<	if( n_per_extra > 4){
1004	<	sprintf( painCave.errMsg,
1005	<	"SimSetup error. There has been an error in constructing"
1006	<	" the non-complete lattice.\n" );
1007	<	painCave.isFatal = 1;
1008	<	simError();
1009	<	}
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;
1019	<	current_comp_mol = 0;
1020	<	current_comp = 0;
1021	<	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,
1028	<	j * celly,
1029	<	k * cellz );
1278	>	the_ff->setSimInfo( info );
1279
1280	<	makeElement( i * cellx + 0.5 * cellx,
1032	<	j * celly + 0.5 * celly,
1033	<	k * cellz );
1280	>	}
1281
1282	<	makeElement( i * cellx,
1036	<	j * celly + 0.5 * celly,
1037	<	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	<	}
1044	<	}
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 ){
1047	<	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;
1057	<	}
1058	<	else start_ndx = 0;
1059	<	}
1060	<	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 );
1067	<	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){
1084	<	makeElement( i * cellx + 0.5 * cellx,
1085	<	j * celly,
1086	<	k * cellz + 0.5 * cellz );
1087	<	done = ( current_mol >= tot_nmol );
1088	<	}
1089	<	}
1090	<	}
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"
1116	<	"\tThe initialization routine is unable to give a start"
1117	<	" position.\n",
1118	<	comp_stamps[current_comp]->getID(),
1119	<	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;
1137	<	rotMat[1][1] = 1.0;
1138	<	rotMat[1][2] = 0.0;
1459	>	}
1460
1461	<	rotMat[2][0] = 0.0;
1141	<	rotMat[2][1] = 0.0;
1142	<	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
1150	–	current_mol++;
1151	–	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
1155	–	current_comp_mol = 0;
1156	–	current_comp++;
1157	–	}
1486		}

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