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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 422 by mmeineke, Thu Mar 27 19:21:42 2003 UTC vs.
Revision 676 by tim, Mon Aug 11 19:40:06 2003 UTC

#	Line 1 | Line 1
1	+	#include <algorithm>
2		#include <cstdlib>
3		#include <iostream>
4		#include <cmath>
5	+	#include <string>
6
7		#include "SimSetup.hpp"
8		#include "parse_me.h"
#	Line 12 | Line 14
14		#include "mpiSimulation.hpp"
15		#endif
16
17	+	// some defines for ensemble and Forcefield  cases
18	+
19	+	#define NVE_ENS        0
20	+	#define NVT_ENS        1
21	+	#define NPTi_ENS       2
22	+	#define NPTf_ENS       3
23	+	#define NPTim_ENS      4
24	+	#define NPTfm_ENS      5
25	+
26	+	#define FF_DUFF 0
27	+	#define FF_LJ   1
28	+	#define FF_EAM  2
29	+
30	+	using namespace std;
31	+
32		SimSetup::SimSetup(){
33	+
34	+	isInfoArray = 0;
35	+	nInfo = 1;
36	+
37		stamps = new MakeStamps();
38		globals = new Globals();
39
40	+
41		#ifdef IS_MPI
42		strcpy( checkPointMsg, "SimSetup creation successful" );
43		MPIcheckPoint();
#	Line 27 | Line 49 | SimSetup::~SimSetup(){
49		delete globals;
50		}
51
52	+	void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) {
53	+	info = the_info;
54	+	nInfo = theNinfo;
55	+	isInfoArray = 1;
56	+	}
57	+
58	+
59		void SimSetup::parseFile( char* fileName ){
60
61		#ifdef IS_MPI
#	Line 62 | Line 91 | void SimSetup::receiveParse(void){
91
92		#endif // is_mpi
93
94	<	void SimSetup::createSim( void ){
94	>	void SimSetup::createSim(void){
95
96	<	MakeStamps *the_stamps;
97	<	Globals* the_globals;
98	<	int i, j;
96	>	int i, j, k, globalAtomIndex;
97	>
98	>	// gather all of the information from the Bass file
99	>
100	>	gatherInfo();
101
102	<	// get the stamps and globals;
72	<	the_stamps = stamps;
73	<	the_globals = globals;
102	>	// creation of complex system objects
103
104	<	// 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();
104	>	sysObjectsCreation();
105
106	<	// get the ones we know are there, yet still may need some work.
81	<	n_components = the_globals->getNComponents();
82	<	strcpy( force_field, the_globals->getForceField() );
83	<	strcpy( ensemble, the_globals->getEnsemble() );
84	<	strcpy( simnfo->ensemble, ensemble );
85	<
86	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
87	<	simnfo->usePBC = the_globals->getPBC();
88	<
89	<
90	<
91	<	if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF();
92	<	else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF();
93	<	else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
94	<	else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
95	<	else{
96	<	sprintf( painCave.errMsg,
97	<	"SimSetup Error. Unrecognized force field -> %s\n",
98	<	force_field );
99	<	painCave.isFatal = 1;
100	<	simError();
101	<	}
102	<
103	<	#ifdef IS_MPI
104	<	strcpy( checkPointMsg, "ForceField creation successful" );
105	<	MPIcheckPoint();
106	<	#endif // is_mpi
107	<
106	>	// check on the post processing info
107
108	+	finalInfoCheck();
109
110	<	// get the components and calculate the tot_nMol and indvidual n_mol
111	<	the_components = the_globals->getComponents();
112	<	components_nmol = new int[n_components];
113	<	comp_stamps = new MoleculeStamp*[n_components];
110	>	// initialize the system coordinates
111
112	<	if( !the_globals->haveNMol() ){
116	<	// we don't have the total number of molecules, so we assume it is
117	<	// given in each component
112	>	if( !isInfoArray ) initSystemCoords();
113
114	<	tot_nmol = 0;
120	<	for( i=0; i<n_components; i++ ){
114	>	// make the output filenames
115
116	<	if( !the_components[i]->haveNMol() ){
117	<	// we have a problem
118	<	sprintf( painCave.errMsg,
119	<	"SimSetup Error. No global NMol or component NMol"
120	<	" given. Cannot calculate the number of atoms.\n" );
121	<	painCave.isFatal = 1;
128	<	simError();
129	<	}
130	<
131	<	tot_nmol += the_components[i]->getNMol();
132	<	components_nmol[i] = the_components[i]->getNMol();
133	<	}
134	<	}
135	<	else{
136	<	sprintf( painCave.errMsg,
137	<	"SimSetup error.\n"
138	<	"\tSorry, the ability to specify total"
139	<	" nMols and then give molfractions in the components\n"
140	<	"\tis not currently supported."
141	<	" Please give nMol in the components.\n" );
142	<	painCave.isFatal = 1;
143	<	simError();
144	<
145	<
146	<	//     tot_nmol = the_globals->getNMol();
147	<
148	<	//   //we have the total number of molecules, now we check for molfractions
149	<	//     for( i=0; i<n_components; i++ ){
150	<
151	<	//       if( !the_components[i]->haveMolFraction() ){
152	<
153	<	//  if( !the_components[i]->haveNMol() ){
154	<	//    //we have a problem
155	<	//    std::cerr << "SimSetup error. Neither molFraction nor "
156	<	//              << " nMol was given in component
157	<
158	<	}
159	<
116	>	makeOutNames();
117	>
118	>	// make the integrator
119	>
120	>	makeIntegrator();
121	>
122		#ifdef IS_MPI
123	<	strcpy( checkPointMsg, "Have the number of components" );
124	<	MPIcheckPoint();
163	<	#endif // is_mpi
123	>	mpiSim->mpiRefresh();
124	>	#endif
125
126	<	// make an array of molecule stamps that match the components used.
166	<	// also extract the used stamps out into a separate linked list
126	>	// initialize the Fortran
127
128	<	simnfo->nComponents = n_components;
169	<	simnfo->componentsNmol = components_nmol;
170	<	simnfo->compStamps = comp_stamps;
171	<	simnfo->headStamp = new LinkedMolStamp();
172	<
173	<	char* id;
174	<	LinkedMolStamp* headStamp = simnfo->headStamp;
175	<	LinkedMolStamp* currentStamp = NULL;
176	<	for( i=0; i<n_components; i++ ){
128	>	initFortran();
129
178	–	id = the_components[i]->getType();
179	–	comp_stamps[i] = NULL;
180	–
181	–	// check to make sure the component isn't already in the list
130
183	–	comp_stamps[i] = headStamp->match( id );
184	–	if( comp_stamps[i] == NULL ){
185	–
186	–	// extract the component from the list;
187	–
188	–	currentStamp = the_stamps->extractMolStamp( id );
189	–	if( currentStamp == NULL ){
190	–	sprintf( painCave.errMsg,
191	–	"SimSetup error: Component \"%s\" was not found in the "
192	–	"list of declared molecules\n",
193	–	id );
194	–	painCave.isFatal = 1;
195	–	simError();
196	–	}
197	–
198	–	headStamp->add( currentStamp );
199	–	comp_stamps[i] = headStamp->match( id );
200	–	}
201	–	}
131
132	<	#ifdef IS_MPI
204	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
205	<	MPIcheckPoint();
206	<	#endif // is_mpi
207	<
132	>	}
133
134
135	+	void SimSetup::makeMolecules( void ){
136
137	<	// caclulate the number of atoms, bonds, bends and torsions
137	>	int k,l;
138	>	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
139	>	molInit molInfo;
140	>	DirectionalAtom* dAtom;
141	>	LinkedAssign* extras;
142	>	LinkedAssign* current_extra;
143	>	AtomStamp* currentAtom;
144	>	BondStamp* currentBond;
145	>	BendStamp* currentBend;
146	>	TorsionStamp* currentTorsion;
147
148	<	tot_atoms = 0;
149	<	tot_bonds = 0;
150	<	tot_bends = 0;
216	<	tot_torsions = 0;
217	<	for( i=0; i<n_components; i++ ){
218	<
219	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
220	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
221	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
222	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
223	<	}
148	>	bond_pair* theBonds;
149	>	bend_set* theBends;
150	>	torsion_set* theTorsions;
151
225	–	tot_SRI = tot_bonds + tot_bends + tot_torsions;
226	–
227	–	simnfo->n_atoms = tot_atoms;
228	–	simnfo->n_bonds = tot_bonds;
229	–	simnfo->n_bends = tot_bends;
230	–	simnfo->n_torsions = tot_torsions;
231	–	simnfo->n_SRI = tot_SRI;
232	–	simnfo->n_mol = tot_nmol;
233	–
152
153	<	#ifdef IS_MPI
153	>	//init the forceField paramters
154
155	<	// divide the molecules among processors here.
238	<
239	<	mpiSim = new mpiSimulation( simnfo );
240	<
241	<
155	>	the_ff->readParams();
156
243	–	globalIndex = mpiSim->divideLabor();
244	–
245	–
246	–
247	–	// set up the local variables
157
158	<	int localMol, allMol;
250	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
158	>	// init the atoms
159
160	<	int* mol2proc = mpiSim->getMolToProcMap();
253	<	int* molCompType = mpiSim->getMolComponentType();
160	>	double ux, uy, uz, u, uSqr;
161
162	<	allMol = 0;
163	<	localMol = 0;
164	<	local_atoms = 0;
258	<	local_bonds = 0;
259	<	local_bends = 0;
260	<	local_torsions = 0;
261	<	for( i=0; i<n_components; i++ ){
162	>	for(k=0; k<nInfo; k++){
163	>
164	>	the_ff->setSimInfo( &(info[k]) );
165
166	<	for( j=0; j<components_nmol[i]; j++ ){
166	>	atomOffset = 0;
167	>	excludeOffset = 0;
168	>	for(i=0; i<info[k].n_mol; i++){
169	>
170	>	stampID = info[k].molecules[i].getStampID();
171	>
172	>	molInfo.nAtoms    = comp_stamps[stampID]->getNAtoms();
173	>	molInfo.nBonds    = comp_stamps[stampID]->getNBonds();
174	>	molInfo.nBends    = comp_stamps[stampID]->getNBends();
175	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
176	>	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
177
178	<	if( mol2proc[j] == worldRank ){
178	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
179	>	molInfo.myExcludes = &(info[k].excludes[excludeOffset]);
180	>	molInfo.myBonds = new Bond*[molInfo.nBonds];
181	>	molInfo.myBends = new Bend*[molInfo.nBends];
182	>	molInfo.myTorsions = new Torsion*[molInfo.nTorsions];
183	>
184	>	theBonds = new bond_pair[molInfo.nBonds];
185	>	theBends = new bend_set[molInfo.nBends];
186	>	theTorsions = new torsion_set[molInfo.nTorsions];
187	>
188	>	// make the Atoms
189	>
190	>	for(j=0; j<molInfo.nAtoms; j++){
191
192	<	local_atoms +=    comp_stamps[i]->getNAtoms();
193	<	local_bonds +=    comp_stamps[i]->getNBonds();
194	<	local_bends +=    comp_stamps[i]->getNBends();
195	<	local_torsions += comp_stamps[i]->getNTorsions();
196	<	localMol++;
197	<	}
198	<	allMol++;
192	>	currentAtom = comp_stamps[stampID]->getAtom( j );
193	>	if( currentAtom->haveOrientation() ){
194	>
195	>	dAtom = new DirectionalAtom( (j + atomOffset),
196	>	info[k].getConfiguration() );
197	>	info[k].n_oriented++;
198	>	molInfo.myAtoms[j] = dAtom;
199	>
200	>	ux = currentAtom->getOrntX();
201	>	uy = currentAtom->getOrntY();
202	>	uz = currentAtom->getOrntZ();
203	>
204	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
205	>
206	>	u = sqrt( uSqr );
207	>	ux = ux / u;
208	>	uy = uy / u;
209	>	uz = uz / u;
210	>
211	>	dAtom->setSUx( ux );
212	>	dAtom->setSUy( uy );
213	>	dAtom->setSUz( uz );
214	>	}
215	>	else{
216	>	molInfo.myAtoms[j] = new GeneralAtom( (j + atomOffset),
217	>	info[k].getConfiguration() );
218	>	}
219	>	molInfo.myAtoms[j]->setType( currentAtom->getType() );
220	>
221	>	#ifdef IS_MPI
222	>
223	>	molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
224	>
225	>	#endif // is_mpi
226	>	}
227	>
228	>	// make the bonds
229	>	for(j=0; j<molInfo.nBonds; j++){
230	>
231	>	currentBond = comp_stamps[stampID]->getBond( j );
232	>	theBonds[j].a = currentBond->getA() + atomOffset;
233	>	theBonds[j].b = currentBond->getB() + atomOffset;
234	>
235	>	exI = theBonds[j].a;
236	>	exJ = theBonds[j].b;
237	>
238	>	// exclude_I must always be the smaller of the pair
239	>	if( exI > exJ ){
240	>	tempEx = exI;
241	>	exI = exJ;
242	>	exJ = tempEx;
243	>	}
244	>	#ifdef IS_MPI
245	>	tempEx = exI;
246	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
247	>	tempEx = exJ;
248	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
249	>
250	>	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
251	>	#else  // isn't MPI
252	>
253	>	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
254	>	#endif  //is_mpi
255	>	}
256	>	excludeOffset += molInfo.nBonds;
257	>
258	>	//make the bends
259	>	for(j=0; j<molInfo.nBends; j++){
260	>
261	>	currentBend = comp_stamps[stampID]->getBend( j );
262	>	theBends[j].a = currentBend->getA() + atomOffset;
263	>	theBends[j].b = currentBend->getB() + atomOffset;
264	>	theBends[j].c = currentBend->getC() + atomOffset;
265	>
266	>	if( currentBend->haveExtras() ){
267	>
268	>	extras = currentBend->getExtras();
269	>	current_extra = extras;
270	>
271	>	while( current_extra != NULL ){
272	>	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
273	>
274	>	switch( current_extra->getType() ){
275	>
276	>	case 0:
277	>	theBends[j].ghost =
278	>	current_extra->getInt() + atomOffset;
279	>	theBends[j].isGhost = 1;
280	>	break;
281	>
282	>	case 1:
283	>	theBends[j].ghost =
284	>	(int)current_extra->getDouble() + atomOffset;
285	>	theBends[j].isGhost = 1;
286	>	break;
287	>
288	>	default:
289	>	sprintf( painCave.errMsg,
290	>	"SimSetup Error: ghostVectorSource was neither a "
291	>	"double nor an int.\n"
292	>	"-->Bend[%d] in %s\n",
293	>	j, comp_stamps[stampID]->getID() );
294	>	painCave.isFatal = 1;
295	>	simError();
296	>	}
297	>	}
298	>
299	>	else{
300	>
301	>	sprintf( painCave.errMsg,
302	>	"SimSetup Error: unhandled bend assignment:\n"
303	>	"    -->%s in Bend[%d] in %s\n",
304	>	current_extra->getlhs(),
305	>	j, comp_stamps[stampID]->getID() );
306	>	painCave.isFatal = 1;
307	>	simError();
308	>	}
309	>
310	>	current_extra = current_extra->getNext();
311	>	}
312	>	}
313	>
314	>	if( !theBends[j].isGhost ){
315	>
316	>	exI = theBends[j].a;
317	>	exJ = theBends[j].c;
318	>	}
319	>	else{
320	>
321	>	exI = theBends[j].a;
322	>	exJ = theBends[j].b;
323	>	}
324	>
325	>	// exclude_I must always be the smaller of the pair
326	>	if( exI > exJ ){
327	>	tempEx = exI;
328	>	exI = exJ;
329	>	exJ = tempEx;
330	>	}
331	>	#ifdef IS_MPI
332	>	tempEx = exI;
333	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
334	>	tempEx = exJ;
335	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
336	>
337	>	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
338	>	#else  // isn't MPI
339	>	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
340	>	#endif  //is_mpi
341	>	}
342	>	excludeOffset += molInfo.nBends;
343	>
344	>	for(j=0; j<molInfo.nTorsions; j++){
345	>
346	>	currentTorsion = comp_stamps[stampID]->getTorsion( j );
347	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
348	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
349	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
350	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
351	>
352	>	exI = theTorsions[j].a;
353	>	exJ = theTorsions[j].d;
354	>
355	>	// exclude_I must always be the smaller of the pair
356	>	if( exI > exJ ){
357	>	tempEx = exI;
358	>	exI = exJ;
359	>	exJ = tempEx;
360	>	}
361	>	#ifdef IS_MPI
362	>	tempEx = exI;
363	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
364	>	tempEx = exJ;
365	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
366	>
367	>	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
368	>	#else  // isn't MPI
369	>	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
370	>	#endif  //is_mpi
371	>	}
372	>	excludeOffset += molInfo.nTorsions;
373	>
374	>
375	>	// send the arrays off to the forceField for init.
376	>
377	>	the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms );
378	>	the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds );
379	>	the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends );
380	>	the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions );
381	>
382	>
383	>	info[k].molecules[i].initialize( molInfo );
384	>
385	>
386	>	atomOffset += molInfo.nAtoms;
387	>	delete[] theBonds;
388	>	delete[] theBends;
389	>	delete[] theTorsions;
390		}
391		}
276	–	local_SRI = local_bonds + local_bends + local_torsions;
392
393	+	#ifdef IS_MPI
394	+	sprintf( checkPointMsg, "all molecules initialized succesfully" );
395	+	MPIcheckPoint();
396	+	#endif // is_mpi
397	+
398	+	// clean up the forcefield
399
400	<	simnfo->n_atoms = mpiSim->getMyNlocal();
400	>	the_ff->calcRcut();
401	>	the_ff->cleanMe();
402
403	<	if( local_atoms != simnfo->n_atoms ){
282	<	sprintf( painCave.errMsg,
283	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
284	<	" localAtom (%d) are not equal.\n",
285	<	simnfo->n_atoms,
286	<	local_atoms );
287	<	painCave.isFatal = 1;
288	<	simError();
289	<	}
403	>	}
404
405	<	simnfo->n_bonds = local_bonds;
292	<	simnfo->n_bends = local_bends;
293	<	simnfo->n_torsions = local_torsions;
294	<	simnfo->n_SRI = local_SRI;
295	<	simnfo->n_mol = localMol;
405	>	void SimSetup::initFromBass( void ){
406
407	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
408	<	MPIcheckPoint();
409	<
410	<
411	<	#endif // is_mpi
412	<
407	>	int i, j, k;
408	>	int n_cells;
409	>	double cellx, celly, cellz;
410	>	double temp1, temp2, temp3;
411	>	int n_per_extra;
412	>	int n_extra;
413	>	int have_extra, done;
414
415	<	// create the atom and short range interaction arrays
415	>	double vel[3];
416	>	vel[0] = 0.0;
417	>	vel[1] = 0.0;
418	>	vel[2] = 0.0;
419
420	<	Atom::createArrays(simnfo->n_atoms);
421	<	the_atoms = new Atom*[simnfo->n_atoms];
422	<	the_molecules = new Molecule[simnfo->n_mol];
309	<	int molIndex;
420	>	temp1 = (double)tot_nmol / 4.0;
421	>	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
422	>	temp3 = ceil( temp2 );
423
424	<	// initialize the molecule's stampID's
424	>	have_extra =0;
425	>	if( temp2 < temp3 ){ // we have a non-complete lattice
426	>	have_extra =1;
427
428	<	#ifdef IS_MPI
429	<
428	>	n_cells = (int)temp3 - 1;
429	>	cellx = info[0].boxL[0] / temp3;
430	>	celly = info[0].boxL[1] / temp3;
431	>	cellz = info[0].boxL[2] / temp3;
432	>	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
433	>	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
434	>	n_per_extra = (int)ceil( temp1 );
435
436	<	molIndex = 0;
437	<	for(i=0; i<mpiSim->getTotNmol(); i++){
438	<
439	<	if(mol2proc[i] == worldRank ){
440	<	the_molecules[molIndex].setStampID( molCompType[i] );
441	<	molIndex++;
436	>	if( n_per_extra > 4){
437	>	sprintf( painCave.errMsg,
438	>	"SimSetup error. There has been an error in constructing"
439	>	" the non-complete lattice.\n" );
440	>	painCave.isFatal = 1;
441	>	simError();
442	>	}
443	>	}
444	>	else{
445	>	n_cells = (int)temp3;
446	>	cellx = info[0].boxL[0] / temp3;
447	>	celly = info[0].boxL[1] / temp3;
448	>	cellz = info[0].boxL[2] / temp3;
449	>	}
450	>
451	>	current_mol = 0;
452	>	current_comp_mol = 0;
453	>	current_comp = 0;
454	>	current_atom_ndx = 0;
455	>
456	>	for( i=0; i < n_cells ; i++ ){
457	>	for( j=0; j < n_cells; j++ ){
458	>	for( k=0; k < n_cells; k++ ){
459	>
460	>	makeElement( i * cellx,
461	>	j * celly,
462	>	k * cellz );
463	>
464	>	makeElement( i * cellx + 0.5 * cellx,
465	>	j * celly + 0.5 * celly,
466	>	k * cellz );
467	>
468	>	makeElement( i * cellx,
469	>	j * celly + 0.5 * celly,
470	>	k * cellz + 0.5 * cellz );
471	>
472	>	makeElement( i * cellx + 0.5 * cellx,
473	>	j * celly,
474	>	k * cellz + 0.5 * cellz );
475	>	}
476		}
477		}
478
479	<	#else // is_mpi
480	<
327	<	molIndex = 0;
328	<	for(i=0; i<n_components; i++){
329	<	for(j=0; j<components_nmol[i]; j++ ){
330	<	the_molecules[molIndex].setStampID( i );
331	<	molIndex++;
332	<	}
333	<	}
334	<
479	>	if( have_extra ){
480	>	done = 0;
481
482	<	#endif // is_mpi
482	>	int start_ndx;
483	>	for( i=0; i < (n_cells+1) && !done; i++ ){
484	>	for( j=0; j < (n_cells+1) && !done; j++ ){
485
486	+	if( i < n_cells ){
487
488	<	if( simnfo->n_SRI ){
489	<	Exclude::createArray(simnfo->n_SRI);
490	<	the_excludes = new Exclude*[simnfo->n_SRI];
491	<	simnfo->globalExcludes = new int;
492	<	simnfo->n_exclude = tot_SRI;
493	<	}
345	<	else{
346	<
347	<	Exclude::createArray( 1 );
348	<	the_excludes = new Exclude*;
349	<	the_excludes[0] = new Exclude(0);
350	<	the_excludes[0]->setPair( 0,0 );
351	<	simnfo->globalExcludes = new int;
352	<	simnfo->globalExcludes[0] = 0;
353	<	simnfo->n_exclude = 0;
354	<	}
488	>	if( j < n_cells ){
489	>	start_ndx = n_cells;
490	>	}
491	>	else start_ndx = 0;
492	>	}
493	>	else start_ndx = 0;
494
495	<	// set the arrays into the SimInfo object
495	>	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
496
497	<	simnfo->atoms = the_atoms;
498	<	simnfo->nGlobalExcludes = 0;
499	<	simnfo->excludes = the_excludes;
497	>	makeElement( i * cellx,
498	>	j * celly,
499	>	k * cellz );
500	>	done = ( current_mol >= tot_nmol );
501
502	+	if( !done && n_per_extra > 1 ){
503	+	makeElement( i * cellx + 0.5 * cellx,
504	+	j * celly + 0.5 * celly,
505	+	k * cellz );
506	+	done = ( current_mol >= tot_nmol );
507	+	}
508
509	<	// get some of the tricky things that may still be in the globals
509	>	if( !done && n_per_extra > 2){
510	>	makeElement( i * cellx,
511	>	j * celly + 0.5 * celly,
512	>	k * cellz + 0.5 * cellz );
513	>	done = ( current_mol >= tot_nmol );
514	>	}
515
516	<
517	<	if( the_globals->haveBox() ){
518	<	simnfo->box_x = the_globals->getBox();
519	<	simnfo->box_y = the_globals->getBox();
520	<	simnfo->box_z = the_globals->getBox();
516	>	if( !done && n_per_extra > 3){
517	>	makeElement( i * cellx + 0.5 * cellx,
518	>	j * celly,
519	>	k * cellz + 0.5 * cellz );
520	>	done = ( current_mol >= tot_nmol );
521	>	}
522	>	}
523	>	}
524	>	}
525		}
371	–	else if( the_globals->haveDensity() ){
526
527	<	double vol;
528	<	vol = (double)tot_nmol / the_globals->getDensity();
375	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
376	<	simnfo->box_y = simnfo->box_x;
377	<	simnfo->box_z = simnfo->box_x;
527	>	for( i=0; i<info[0].n_atoms; i++ ){
528	>	info[0].atoms[i]->setVel( vel );
529		}
530	<	else{
380	<	if( !the_globals->haveBoxX() ){
381	<	sprintf( painCave.errMsg,
382	<	"SimSetup error, no periodic BoxX size given.\n" );
383	<	painCave.isFatal = 1;
384	<	simError();
385	<	}
386	<	simnfo->box_x = the_globals->getBoxX();
530	>	}
531
532	<	if( !the_globals->haveBoxY() ){
389	<	sprintf( painCave.errMsg,
390	<	"SimSetup error, no periodic BoxY size given.\n" );
391	<	painCave.isFatal = 1;
392	<	simError();
393	<	}
394	<	simnfo->box_y = the_globals->getBoxY();
532	>	void SimSetup::makeElement( double x, double y, double z ){
533
534	<	if( !the_globals->haveBoxZ() ){
534	>	int k;
535	>	AtomStamp* current_atom;
536	>	DirectionalAtom* dAtom;
537	>	double rotMat[3][3];
538	>	double pos[3];
539	>
540	>	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
541	>
542	>	current_atom = comp_stamps[current_comp]->getAtom( k );
543	>	if( !current_atom->havePosition() ){
544		sprintf( painCave.errMsg,
545	<	"SimSetup error, no periodic BoxZ size given.\n" );
545	>	"SimSetup:initFromBass error.\n"
546	>	"\tComponent %s, atom %s does not have a position specified.\n"
547	>	"\tThe initialization routine is unable to give a start"
548	>	" position.\n",
549	>	comp_stamps[current_comp]->getID(),
550	>	current_atom->getType() );
551		painCave.isFatal = 1;
552		simError();
553		}
554	<	simnfo->box_z = the_globals->getBoxZ();
555	<	}
554	>
555	>	pos[0] = x + current_atom->getPosX();
556	>	pos[1] = y + current_atom->getPosY();
557	>	pos[2] = z + current_atom->getPosZ();
558	>
559	>	info[0].atoms[current_atom_ndx]->setPos( pos );
560
561	<	#ifdef IS_MPI
406	<	strcpy( checkPointMsg, "Box size set up" );
407	<	MPIcheckPoint();
408	<	#endif // is_mpi
561	>	if( info[0].atoms[current_atom_ndx]->isDirectional() ){
562
563	+	dAtom = (DirectionalAtom *)info[0].atoms[current_atom_ndx];
564
565	<	// initialize the arrays
565	>	rotMat[0][0] = 1.0;
566	>	rotMat[0][1] = 0.0;
567	>	rotMat[0][2] = 0.0;
568
569	<	the_ff->setSimInfo( simnfo );
569	>	rotMat[1][0] = 0.0;
570	>	rotMat[1][1] = 1.0;
571	>	rotMat[1][2] = 0.0;
572
573	<	makeMolecules();
574	<	simnfo->identArray = new int[simnfo->n_atoms];
575	<	for(i=0; i<simnfo->n_atoms; i++){
418	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
419	<	}
420	<
421	<	if (the_globals->getUseRF() ) {
422	<	simnfo->useReactionField = 1;
423	<
424	<	if( !the_globals->haveECR() ){
425	<	sprintf( painCave.errMsg,
426	<	"SimSetup Warning: using default value of 1/2 the smallest "
427	<	"box length for the electrostaticCutoffRadius.\n"
428	<	"I hope you have a very fast processor!\n");
429	<	painCave.isFatal = 0;
430	<	simError();
431	<	double smallest;
432	<	smallest = simnfo->box_x;
433	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
434	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
435	<	simnfo->ecr = 0.5 * smallest;
436	<	} else {
437	<	simnfo->ecr        = the_globals->getECR();
438	<	}
573	>	rotMat[2][0] = 0.0;
574	>	rotMat[2][1] = 0.0;
575	>	rotMat[2][2] = 1.0;
576
577	<	if( !the_globals->haveEST() ){
441	<	sprintf( painCave.errMsg,
442	<	"SimSetup Warning: using default value of 0.05 * the "
443	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
444	<	);
445	<	painCave.isFatal = 0;
446	<	simError();
447	<	simnfo->est = 0.05 * simnfo->ecr;
448	<	} else {
449	<	simnfo->est        = the_globals->getEST();
577	>	dAtom->setA( rotMat );
578		}
451	–
452	–	if(!the_globals->haveDielectric() ){
453	–	sprintf( painCave.errMsg,
454	–	"SimSetup Error: You are trying to use Reaction Field without"
455	–	"setting a dielectric constant!\n"
456	–	);
457	–	painCave.isFatal = 1;
458	–	simError();
459	–	}
460	–	simnfo->dielectric = the_globals->getDielectric();
461	–	} else {
462	–	if (simnfo->n_dipoles) {
463	–
464	–	if( !the_globals->haveECR() ){
465	–	sprintf( painCave.errMsg,
466	–	"SimSetup Warning: using default value of 1/2 the smallest"
467	–	"box length for the electrostaticCutoffRadius.\n"
468	–	"I hope you have a very fast processor!\n");
469	–	painCave.isFatal = 0;
470	–	simError();
471	–	double smallest;
472	–	smallest = simnfo->box_x;
473	–	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
474	–	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
475	–	simnfo->ecr = 0.5 * smallest;
476	–	} else {
477	–	simnfo->ecr        = the_globals->getECR();
478	–	}
479	–
480	–	if( !the_globals->haveEST() ){
481	–	sprintf( painCave.errMsg,
482	–	"SimSetup Warning: using default value of 5% of the"
483	–	"electrostaticCutoffRadius for the "
484	–	"electrostaticSkinThickness\n"
485	–	);
486	–	painCave.isFatal = 0;
487	–	simError();
488	–	simnfo->est = 0.05 * simnfo->ecr;
489	–	} else {
490	–	simnfo->est        = the_globals->getEST();
491	–	}
492	–	}
493	–	}
579
580	<	#ifdef IS_MPI
581	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
497	<	MPIcheckPoint();
498	<	#endif // is_mpi
580	>	current_atom_ndx++;
581	>	}
582
583	<	if( the_globals->haveInitialConfig() ){
584	<
502	<	InitializeFromFile* fileInit;
503	<	#ifdef IS_MPI // is_mpi
504	<	if( worldRank == 0 ){
505	<	#endif //is_mpi
506	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
507	<	#ifdef IS_MPI
508	<	}else fileInit = new InitializeFromFile( NULL );
509	<	#endif
510	<	fileInit->read_xyz( simnfo ); // default velocities on
583	>	current_mol++;
584	>	current_comp_mol++;
585
586	<	delete fileInit;
513	<	}
514	<	else{
586	>	if( current_comp_mol >= components_nmol[current_comp] ){
587
588	<	#ifdef IS_MPI
589	<
590	<	// no init from bass
588	>	current_comp_mol = 0;
589	>	current_comp++;
590	>	}
591	>	}
592	>
593	>
594	>	void SimSetup::gatherInfo( void ){
595	>	int i,j,k;
596	>
597	>	ensembleCase = -1;
598	>	ffCase = -1;
599	>
600	>	// set the easy ones first
601	>
602	>	for( i=0; i<nInfo; i++){
603	>	info[i].target_temp = globals->getTargetTemp();
604	>	info[i].dt = globals->getDt();
605	>	info[i].run_time = globals->getRunTime();
606	>	}
607	>	n_components = globals->getNComponents();
608	>
609	>
610	>	// get the forceField
611	>
612	>	strcpy( force_field, globals->getForceField() );
613	>
614	>	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
615	>	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
616	>	else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM;
617	>	else{
618	>	sprintf( painCave.errMsg,
619	>	"SimSetup Error. Unrecognized force field -> %s\n",
620	>	force_field );
621	>	painCave.isFatal = 1;
622	>	simError();
623	>	}
624	>
625	>	// get the ensemble
626	>
627	>	strcpy( ensemble, globals->getEnsemble() );
628	>
629	>	if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
630	>	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
631	>	else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
632	>	ensembleCase = NPTi_ENS;
633	>	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
634	>	else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
635	>	else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
636	>	else{
637	>	sprintf( painCave.errMsg,
638	>	"SimSetup Warning. Unrecognized Ensemble -> %s, "
639	>	"reverting to NVE for this simulation.\n",
640	>	ensemble );
641	>	painCave.isFatal = 0;
642	>	simError();
643	>	strcpy( ensemble, "NVE" );
644	>	ensembleCase = NVE_ENS;
645	>	}
646
647	<	sprintf( painCave.errMsg,
648	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
649	<	painCave.isFatal;
650	<	simError();
647	>	for(i=0; i<nInfo; i++){
648	>
649	>	strcpy( info[i].ensemble, ensemble );
650	>
651	>	// get the mixing rule
652	>
653	>	strcpy( info[i].mixingRule, globals->getMixingRule() );
654	>	info[i].usePBC = globals->getPBC();
655	>	}
656
657	<	#else
657	>	// get the components and calculate the tot_nMol and indvidual n_mol
658	>
659	>	the_components = globals->getComponents();
660	>	components_nmol = new int[n_components];
661
527	–	initFromBass();
662
663	+	if( !globals->haveNMol() ){
664	+	// we don't have the total number of molecules, so we assume it is
665	+	// given in each component
666
667	<	#endif
668	<	}
667	>	tot_nmol = 0;
668	>	for( i=0; i<n_components; i++ ){
669
670	<	#ifdef IS_MPI
671	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
672	<	MPIcheckPoint();
673	<	#endif // is_mpi
670	>	if( !the_components[i]->haveNMol() ){
671	>	// we have a problem
672	>	sprintf( painCave.errMsg,
673	>	"SimSetup Error. No global NMol or component NMol"
674	>	" given. Cannot calculate the number of atoms.\n" );
675	>	painCave.isFatal = 1;
676	>	simError();
677	>	}
678
679	+	tot_nmol += the_components[i]->getNMol();
680	+	components_nmol[i] = the_components[i]->getNMol();
681	+	}
682	+	}
683	+	else{
684	+	sprintf( painCave.errMsg,
685	+	"SimSetup error.\n"
686	+	"\tSorry, the ability to specify total"
687	+	" nMols and then give molfractions in the components\n"
688	+	"\tis not currently supported."
689	+	" Please give nMol in the components.\n" );
690	+	painCave.isFatal = 1;
691	+	simError();
692	+	}
693
694	<
540	<
694	>	// set the status, sample, and thermal kick times
695
696	+	for(i=0; i<nInfo; i++){
697
698	<
699	<	#ifdef IS_MPI
700	<	if( worldRank == 0 ){
701	<	#endif // is_mpi
547	<
548	<	if( the_globals->haveFinalConfig() ){
549	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
698	>	if( globals->haveSampleTime() ){
699	>	info[i].sampleTime = globals->getSampleTime();
700	>	info[i].statusTime = info[i].sampleTime;
701	>	info[i].thermalTime = info[i].sampleTime;
702		}
703		else{
704	<	strcpy( simnfo->finalName, inFileName );
705	<	char* endTest;
706	<	int nameLength = strlen( simnfo->finalName );
555	<	endTest = &(simnfo->finalName[nameLength - 5]);
556	<	if( !strcmp( endTest, ".bass" ) ){
557	<	strcpy( endTest, ".eor" );
558	<	}
559	<	else if( !strcmp( endTest, ".BASS" ) ){
560	<	strcpy( endTest, ".eor" );
561	<	}
562	<	else{
563	<	endTest = &(simnfo->finalName[nameLength - 4]);
564	<	if( !strcmp( endTest, ".bss" ) ){
565	<	strcpy( endTest, ".eor" );
566	<	}
567	<	else if( !strcmp( endTest, ".mdl" ) ){
568	<	strcpy( endTest, ".eor" );
569	<	}
570	<	else{
571	<	strcat( simnfo->finalName, ".eor" );
572	<	}
573	<	}
704	>	info[i].sampleTime = globals->getRunTime();
705	>	info[i].statusTime = info[i].sampleTime;
706	>	info[i].thermalTime = info[i].sampleTime;
707		}
708
709	<	// make the sample and status out names
709	>	if( globals->haveStatusTime() ){
710	>	info[i].statusTime = globals->getStatusTime();
711	>	}
712
713	<	strcpy( simnfo->sampleName, inFileName );
714	<	char* endTest;
580	<	int nameLength = strlen( simnfo->sampleName );
581	<	endTest = &(simnfo->sampleName[nameLength - 5]);
582	<	if( !strcmp( endTest, ".bass" ) ){
583	<	strcpy( endTest, ".dump" );
713	>	if( globals->haveThermalTime() ){
714	>	info[i].thermalTime = globals->getThermalTime();
715		}
716	<	else if( !strcmp( endTest, ".BASS" ) ){
717	<	strcpy( endTest, ".dump" );
716	>
717	>	// check for the temperature set flag
718	>
719	>	if( globals->haveTempSet() ) info[i].setTemp = globals->getTempSet();
720	>
721	>	// get some of the tricky things that may still be in the globals
722	>
723	>	double boxVector[3];
724	>	if( globals->haveBox() ){
725	>	boxVector[0] = globals->getBox();
726	>	boxVector[1] = globals->getBox();
727	>	boxVector[2] = globals->getBox();
728	>
729	>	info[i].setBox( boxVector );
730		}
731	+	else if( globals->haveDensity() ){
732	+
733	+	double vol;
734	+	vol = (double)tot_nmol / globals->getDensity();
735	+	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
736	+	boxVector[1] = boxVector[0];
737	+	boxVector[2] = boxVector[0];
738	+
739	+	info[i].setBox( boxVector );
740	+	}
741		else{
742	<	endTest = &(simnfo->sampleName[nameLength - 4]);
743	<	if( !strcmp( endTest, ".bss" ) ){
744	<	strcpy( endTest, ".dump" );
742	>	if( !globals->haveBoxX() ){
743	>	sprintf( painCave.errMsg,
744	>	"SimSetup error, no periodic BoxX size given.\n" );
745	>	painCave.isFatal = 1;
746	>	simError();
747		}
748	<	else if( !strcmp( endTest, ".mdl" ) ){
749	<	strcpy( endTest, ".dump" );
748	>	boxVector[0] = globals->getBoxX();
749	>
750	>	if( !globals->haveBoxY() ){
751	>	sprintf( painCave.errMsg,
752	>	"SimSetup error, no periodic BoxY size given.\n" );
753	>	painCave.isFatal = 1;
754	>	simError();
755		}
756	<	else{
757	<	strcat( simnfo->sampleName, ".dump" );
756	>	boxVector[1] = globals->getBoxY();
757	>
758	>	if( !globals->haveBoxZ() ){
759	>	sprintf( painCave.errMsg,
760	>	"SimSetup error, no periodic BoxZ size given.\n" );
761	>	painCave.isFatal = 1;
762	>	simError();
763		}
764	+	boxVector[2] = globals->getBoxZ();
765	+
766	+	info[i].setBox( boxVector );
767		}
768	+
769	+	}
770
601	–	strcpy( simnfo->statusName, inFileName );
602	–	nameLength = strlen( simnfo->statusName );
603	–	endTest = &(simnfo->statusName[nameLength - 5]);
604	–	if( !strcmp( endTest, ".bass" ) ){
605	–	strcpy( endTest, ".stat" );
606	–	}
607	–	else if( !strcmp( endTest, ".BASS" ) ){
608	–	strcpy( endTest, ".stat" );
609	–	}
610	–	else{
611	–	endTest = &(simnfo->statusName[nameLength - 4]);
612	–	if( !strcmp( endTest, ".bss" ) ){
613	–	strcpy( endTest, ".stat" );
614	–	}
615	–	else if( !strcmp( endTest, ".mdl" ) ){
616	–	strcpy( endTest, ".stat" );
617	–	}
618	–	else{
619	–	strcat( simnfo->statusName, ".stat" );
620	–	}
621	–	}
622	–
771		#ifdef IS_MPI
772	<	}
772	>	strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" );
773	>	MPIcheckPoint();
774		#endif // is_mpi
626	–
627	–	// set the status, sample, and themal kick times
628	–
629	–	if( the_globals->haveSampleTime() ){
630	–	simnfo->sampleTime = the_globals->getSampleTime();
631	–	simnfo->statusTime = simnfo->sampleTime;
632	–	simnfo->thermalTime = simnfo->sampleTime;
633	–	}
634	–	else{
635	–	simnfo->sampleTime = the_globals->getRunTime();
636	–	simnfo->statusTime = simnfo->sampleTime;
637	–	simnfo->thermalTime = simnfo->sampleTime;
638	–	}
775
776	<	if( the_globals->haveStatusTime() ){
641	<	simnfo->statusTime = the_globals->getStatusTime();
642	<	}
776	>	}
777
644	–	if( the_globals->haveThermalTime() ){
645	–	simnfo->thermalTime = the_globals->getThermalTime();
646	–	}
778
779	<	// check for the temperature set flag
779	>	void SimSetup::finalInfoCheck( void ){
780	>	int index;
781	>	int usesDipoles;
782	>	int i;
783
784	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
784	>	for(i=0; i<nInfo; i++){
785	>	// check electrostatic parameters
786	>
787	>	index = 0;
788	>	usesDipoles = 0;
789	>	while( (index < info[i].n_atoms) && !usesDipoles ){
790	>	usesDipoles = (info[i].atoms[index])->hasDipole();
791	>	index++;
792	>	}
793	>
794	>	#ifdef IS_MPI
795	>	int myUse = usesDipoles;
796	>	MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD );
797	>	#endif //is_mpi
798	>
799	>	double theEcr, theEst;
800	>
801	>	if (globals->getUseRF() ) {
802	>	info[i].useReactionField = 1;
803	>
804	>	if( !globals->haveECR() ){
805	>	sprintf( painCave.errMsg,
806	>	"SimSetup Warning: using default value of 1/2 the smallest "
807	>	"box length for the electrostaticCutoffRadius.\n"
808	>	"I hope you have a very fast processor!\n");
809	>	painCave.isFatal = 0;
810	>	simError();
811	>	double smallest;
812	>	smallest = info[i].boxL[0];
813	>	if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1];
814	>	if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2];
815	>	theEcr = 0.5 * smallest;
816	>	} else {
817	>	theEcr = globals->getECR();
818	>	}
819	>
820	>	if( !globals->haveEST() ){
821	>	sprintf( painCave.errMsg,
822	>	"SimSetup Warning: using default value of 0.05 * the "
823	>	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
824	>	);
825	>	painCave.isFatal = 0;
826	>	simError();
827	>	theEst = 0.05 * theEcr;
828	>	} else {
829	>	theEst= globals->getEST();
830	>	}
831	>
832	>	info[i].setEcr( theEcr, theEst );
833	>
834	>	if(!globals->haveDielectric() ){
835	>	sprintf( painCave.errMsg,
836	>	"SimSetup Error: You are trying to use Reaction Field without"
837	>	"setting a dielectric constant!\n"
838	>	);
839	>	painCave.isFatal = 1;
840	>	simError();
841	>	}
842	>	info[i].dielectric = globals->getDielectric();
843	>	}
844	>	else {
845	>	if (usesDipoles) {
846	>
847	>	if( !globals->haveECR() ){
848	>	sprintf( painCave.errMsg,
849	>	"SimSetup Warning: using default value of 1/2 the smallest "
850	>	"box length for the electrostaticCutoffRadius.\n"
851	>	"I hope you have a very fast processor!\n");
852	>	painCave.isFatal = 0;
853	>	simError();
854	>	double smallest;
855	>	smallest = info[i].boxL[0];
856	>	if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1];
857	>	if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2];
858	>	theEcr = 0.5 * smallest;
859	>	} else {
860	>	theEcr = globals->getECR();
861	>	}
862	>
863	>	if( !globals->haveEST() ){
864	>	sprintf( painCave.errMsg,
865	>	"SimSetup Warning: using default value of 0.05 * the "
866	>	"electrostaticCutoffRadius for the "
867	>	"electrostaticSkinThickness\n"
868	>	);
869	>	painCave.isFatal = 0;
870	>	simError();
871	>	theEst = 0.05 * theEcr;
872	>	} else {
873	>	theEst= globals->getEST();
874	>	}
875	>
876	>	info[i].setEcr( theEcr, theEst );
877	>	}
878	>	}
879	>	}
880
881	+	#ifdef IS_MPI
882	+	strcpy( checkPointMsg, "post processing checks out" );
883	+	MPIcheckPoint();
884	+	#endif // is_mpi
885
886	<	//   // make the longe range forces and the integrator
886	>	}
887
888	<	//   new AllLong( simnfo );
888	>	void SimSetup::initSystemCoords( void ){
889	>	int i;
890	>
891	>	std::cerr << "Setting atom Coords\n";
892
893	<	if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo, the_ff );
658	<	if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo, the_ff );
659	<	if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff );
660	<	if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
661	<
662	<
663	<
664	<	// initialize the Fortran
893	>	(info[0].getConfiguration())->createArrays( info[0].n_atoms );
894
895	<	simnfo->refreshSim();
895	>	for(i=0; i<info[0].n_atoms; i++) info[0].atoms[i]->setCoords();
896
897	<	if( !strcmp( simnfo->mixingRule, "standard") ){
898	<	the_ff->initForceField( LB_MIXING_RULE );
897	>	if( globals->haveInitialConfig() ){
898	>
899	>	InitializeFromFile* fileInit;
900	>	#ifdef IS_MPI // is_mpi
901	>	if( worldRank == 0 ){
902	>	#endif //is_mpi
903	>	fileInit = new InitializeFromFile( globals->getInitialConfig() );
904	>	#ifdef IS_MPI
905	>	}else fileInit = new InitializeFromFile( NULL );
906	>	#endif
907	>	fileInit->readInit( info ); // default velocities on
908	>
909	>	delete fileInit;
910		}
671	–	else if( !strcmp( simnfo->mixingRule, "explicit") ){
672	–	the_ff->initForceField( EXPLICIT_MIXING_RULE );
673	–	}
911		else{
912	+
913	+	#ifdef IS_MPI
914	+
915	+	// no init from bass
916	+
917		sprintf( painCave.errMsg,
918	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
919	<	simnfo->mixingRule );
678	<	painCave.isFatal = 1;
918	>	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
919	>	painCave.isFatal;
920		simError();
921	+
922	+	#else
923	+
924	+	initFromBass();
925	+
926	+
927	+	#endif
928		}
929	<
682	<
929	>
930		#ifdef IS_MPI
931	<	strcpy( checkPointMsg,
685	<	"Successfully intialized the mixingRule for Fortran." );
931	>	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
932		MPIcheckPoint();
933		#endif // is_mpi
934	+
935		}
936
937
938	<	void SimSetup::makeMolecules( void ){
692	<
693	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
694	<	molInit info;
695	<	DirectionalAtom* dAtom;
696	<	LinkedAssign* extras;
697	<	LinkedAssign* current_extra;
698	<	AtomStamp* currentAtom;
699	<	BondStamp* currentBond;
700	<	BendStamp* currentBend;
701	<	TorsionStamp* currentTorsion;
938	>	void SimSetup::makeOutNames( void ){
939
940	<	//init the forceField paramters
940	>	int k;
941
705	–	the_ff->readParams();
706	–
942
943	<	// init the molecules
943	>	for(k=0; k<nInfo; k++){
944
945	<	atomOffset = 0;
946	<	excludeOffset = 0;
947	<	for(i=0; i<simnfo->n_mol; i++){
713	<
714	<	stampID = the_molecules[i].getStampID();
715	<
716	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
717	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
718	<	info.nBends    = comp_stamps[stampID]->getNBends();
719	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
720	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
721	<
722	<	info.myAtoms = &the_atoms[atomOffset];
723	<	info.myExcludes = &the_excludes[excludeOffset];
724	<	info.myBonds = new Bond*[info.nBonds];
725	<	info.myBends = new Bend*[info.nBends];
726	<	info.myTorsions = new Torsions*[info.nTorsions];
727	<
728	<	theBonds = new bond_pair[info.nBonds];
729	<	theBends = new bend_set[info.nBends];
730	<	theTorsions = new torsion_set[info.nTorsions];
731	<
732	<	// make the Atoms
733	<
734	<	for(j=0; j<info.nAtoms; j++){
945	>	#ifdef IS_MPI
946	>	if( worldRank == 0 ){
947	>	#endif // is_mpi
948
949	<	currentAtom = theComponents[stampID]->getAtom( j );
950	<	if( currentAtom->haveOrientation() ){
738	<
739	<	dAtom = new DirectionalAtom(j + atomOffset);
740	<	simnfo->n_oriented++;
741	<	info.myAtoms[j] = dAtom;
742	<
743	<	ux = currentAtom->getOrntX();
744	<	uy = currentAtom->getOrntY();
745	<	uz = currentAtom->getOrntZ();
746	<
747	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
748	<
749	<	u = sqrt( uSqr );
750	<	ux = ux / u;
751	<	uy = uy / u;
752	<	uz = uz / u;
753	<
754	<	dAtom->setSUx( ux );
755	<	dAtom->setSUy( uy );
756	<	dAtom->setSUz( uz );
949	>	if( globals->haveFinalConfig() ){
950	>	strcpy( info[k].finalName, globals->getFinalConfig() );
951		}
952		else{
953	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
953	>	strcpy( info[k].finalName, inFileName );
954	>	char* endTest;
955	>	int nameLength = strlen( info[k].finalName );
956	>	endTest = &(info[k].finalName[nameLength - 5]);
957	>	if( !strcmp( endTest, ".bass" ) ){
958	>	strcpy( endTest, ".eor" );
959	>	}
960	>	else if( !strcmp( endTest, ".BASS" ) ){
961	>	strcpy( endTest, ".eor" );
962	>	}
963	>	else{
964	>	endTest = &(info[k].finalName[nameLength - 4]);
965	>	if( !strcmp( endTest, ".bss" ) ){
966	>	strcpy( endTest, ".eor" );
967	>	}
968	>	else if( !strcmp( endTest, ".mdl" ) ){
969	>	strcpy( endTest, ".eor" );
970	>	}
971	>	else{
972	>	strcat( info[k].finalName, ".eor" );
973	>	}
974	>	}
975		}
761	–	info.myAtoms[j]->setType( currentAtom->getType() );
762	–
763	–	#ifdef IS_MPI
976
977	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
977	>	// make the sample and status out names
978
979	<	#endif // is_mpi
980	<	}
981	<
982	<	// make the bonds
983	<	for(j=0; j<info.nBonds; j++){
984	<
985	<	currentBond = comp_stamps[stampID]->getBond( j );
986	<	theBonds[j].a = currentBond->getA() + atomOffset;
987	<	theBonds[j].b = currentBond->getB() + atomOffset;
776	<
777	<	exI = theBonds[i].a;
778	<	exJ = theBonds[i].b;
779	<
780	<	// exclude_I must always be the smaller of the pair
781	<	if( exI > exJ ){
782	<	tempEx = exI;
783	<	exI = exJ;
784	<	exJ = tempEx;
979	>	strcpy( info[k].sampleName, inFileName );
980	>	char* endTest;
981	>	int nameLength = strlen( info[k].sampleName );
982	>	endTest = &(info[k].sampleName[nameLength - 5]);
983	>	if( !strcmp( endTest, ".bass" ) ){
984	>	strcpy( endTest, ".dump" );
985	>	}
986	>	else if( !strcmp( endTest, ".BASS" ) ){
987	>	strcpy( endTest, ".dump" );
988		}
989	<	#ifdef IS_MPI
990	<	tempEx = exI;
991	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
992	<	tempEx = exJ;
790	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
791	<
792	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
793	<	#else  // isn't MPI
794	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
795	<	#endif  //is_mpi
796	<	}
797	<	excludeOffset += info.nBonds;
798	<
799	<	//make the bends
800	<	for(j=0; j<info.nBends; j++){
801	<
802	<	currentBend = comp_stamps[stampID]->getBend( j );
803	<	theBends[j].a = currentBend->getA() + atomOffset;
804	<	theBends[j].b = currentBend->getB() + atomOffset;
805	<	theBends[j].c = currentBend->getC() + atomOffset;
806	<
807	<	if( currentBend->haveExtras() ){
808	<
809	<	extras = current_bend->getExtras();
810	<	current_extra = extras;
811	<
812	<	while( current_extra != NULL ){
813	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
814	<
815	<	switch( current_extra->getType() ){
816	<
817	<	case 0:
818	<	theBends[j].ghost =
819	<	current_extra->getInt() + atomOffset;
820	<	theBends[j].isGhost = 1;
821	<	break;
822	<
823	<	case 1:
824	<	theBends[j].ghost =
825	<	(int)current_extra->getDouble() + atomOffset;
826	<	theBends[j].isGhost = 1;
827	<	break;
828	<
829	<	default:
830	<	sprintf( painCave.errMsg,
831	<	"SimSetup Error: ghostVectorSource was neiter a "
832	<	"double nor an int.\n"
833	<	"-->Bend[%d] in %s\n",
834	<	j, comp_stamps[stampID]->getID() );
835	<	painCave.isFatal = 1;
836	<	simError();
837	<	}
838	<	}
839	<
840	<	else{
841	<
842	<	sprintf( painCave.errMsg,
843	<	"SimSetup Error: unhandled bend assignment:\n"
844	<	"    -->%s in Bend[%d] in %s\n",
845	<	current_extra->getlhs(),
846	<	j, comp_stamps[stampID]->getID() );
847	<	painCave.isFatal = 1;
848	<	simError();
849	<	}
850	<
851	<	current_extra = current_extra->getNext();
989	>	else{
990	>	endTest = &(info[k].sampleName[nameLength - 4]);
991	>	if( !strcmp( endTest, ".bss" ) ){
992	>	strcpy( endTest, ".dump" );
993		}
994	+	else if( !strcmp( endTest, ".mdl" ) ){
995	+	strcpy( endTest, ".dump" );
996	+	}
997	+	else{
998	+	strcat( info[k].sampleName, ".dump" );
999	+	}
1000		}
1001	<
1002	<	if( !theBends[j].isGhost ){
1003	<
1004	<	exI = theBends[j].a;
1005	<	exJ = theBends[j].c;
1001	>
1002	>	strcpy( info[k].statusName, inFileName );
1003	>	nameLength = strlen( info[k].statusName );
1004	>	endTest = &(info[k].statusName[nameLength - 5]);
1005	>	if( !strcmp( endTest, ".bass" ) ){
1006	>	strcpy( endTest, ".stat" );
1007		}
1008	+	else if( !strcmp( endTest, ".BASS" ) ){
1009	+	strcpy( endTest, ".stat" );
1010	+	}
1011		else{
1012	<
1013	<	exI = theBends[j].a;
1014	<	exJ = theBends[j].b;
1012	>	endTest = &(info[k].statusName[nameLength - 4]);
1013	>	if( !strcmp( endTest, ".bss" ) ){
1014	>	strcpy( endTest, ".stat" );
1015	>	}
1016	>	else if( !strcmp( endTest, ".mdl" ) ){
1017	>	strcpy( endTest, ".stat" );
1018	>	}
1019	>	else{
1020	>	strcat( info[k].statusName, ".stat" );
1021	>	}
1022		}
1023
866	–	// exclude_I must always be the smaller of the pair
867	–	if( exI > exJ ){
868	–	tempEx = exI;
869	–	exI = exJ;
870	–	exJ = tempEx;
871	–	}
1024		#ifdef IS_MPI
873	–	tempEx = exI;
874	–	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
875	–	tempEx = exJ;
876	–	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
877	–
878	–	the_excludes[j+excludeOffset]->setPair( exI, exJ );
879	–	#else  // isn't MPI
880	–	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
881	–	#endif  //is_mpi
1025		}
1026	<	excludeOffset += info.nBends;
1026	>	#endif // is_mpi
1027	>	}
1028	>	}
1029
885	–	for(j=0; j<info.nTorsions; j++){
886	–
887	–	currentTorsion = comp_stamps[stampID]->getTorsion( j );
888	–	theTorsions[j].a = currentTorsion->getA() + atomOffset;
889	–	theTorsions[j].b = currentTorsion->getB() + atomOffset;
890	–	theTorsions[j].c = currentTorsion->getC() + atomOffset;
891	–	theTorsions[j].d = currentTorsion->getD() + atomOffset;
892	–
893	–	exI = theTorsions[j].a;
894	–	exJ = theTorsions[j].d;
1030
1031	<	// exclude_I must always be the smaller of the pair
1032	<	if( exI > exJ ){
1033	<	tempEx = exI;
1034	<	exI = exJ;
1035	<	exJ = tempEx;
1036	<	}
1037	<	#ifdef IS_MPI
903	<	tempEx = exI;
904	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
905	<	tempEx = exJ;
906	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
907	<
908	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
909	<	#else  // isn't MPI
910	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
911	<	#endif  //is_mpi
912	<	}
913	<	excludeOffset += info.nTorsions;
1031	>	void SimSetup::sysObjectsCreation( void ){
1032	>
1033	>	int i,k;
1034	>
1035	>	// create the forceField
1036	>
1037	>	createFF();
1038
1039	<
916	<	// send the arrays off to the forceField for init.
1039	>	// extract componentList
1040
1041	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
919	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
920	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
921	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
1041	>	compList();
1042
1043	+	// calc the number of atoms, bond, bends, and torsions
1044
1045	<	the_molecules[i].initialize( info );
925	<	atomOffset += info.nAtoms;
926	<	}
1045	>	calcSysValues();
1046
1047	<	// clean up the forcefield
1048	<	the_ff->calcRcut();
1049	<	the_ff->cleanMe();
1047	>	#ifdef IS_MPI
1048	>	// divide the molecules among the processors
1049	>
1050	>	mpiMolDivide();
1051	>	#endif //is_mpi
1052	>
1053	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1054	>
1055	>	makeSysArrays();
1056	>
1057	>	// make and initialize the molecules (all but atomic coordinates)
1058	>
1059	>	makeMolecules();
1060	>
1061	>	for(k=0; k<nInfo; k++){
1062	>	info[k].identArray = new int[info[k].n_atoms];
1063	>	for(i=0; i<info[k].n_atoms; i++){
1064	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1065	>	}
1066	>	}
1067		}
1068
933	–	void SimSetup::initFromBass( void ){
1069
1070	<	int i, j, k;
936	<	int n_cells;
937	<	double cellx, celly, cellz;
938	<	double temp1, temp2, temp3;
939	<	int n_per_extra;
940	<	int n_extra;
941	<	int have_extra, done;
1070	>	void SimSetup::createFF( void ){
1071
1072	<	temp1 = (double)tot_nmol / 4.0;
944	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
945	<	temp3 = ceil( temp2 );
1072	>	switch( ffCase ){
1073
1074	<	have_extra =0;
1075	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1076	<	have_extra =1;
1074	>	case FF_DUFF:
1075	>	the_ff = new DUFF();
1076	>	break;
1077
1078	<	n_cells = (int)temp3 - 1;
1079	<	cellx = simnfo->box_x / temp3;
1080	<	celly = simnfo->box_y / temp3;
954	<	cellz = simnfo->box_z / temp3;
955	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
956	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
957	<	n_per_extra = (int)ceil( temp1 );
1078	>	case FF_LJ:
1079	>	the_ff = new LJFF();
1080	>	break;
1081
1082	<	if( n_per_extra > 4){
1083	<	sprintf( painCave.errMsg,
1084	<	"SimSetup error. There has been an error in constructing"
1085	<	" the non-complete lattice.\n" );
1086	<	painCave.isFatal = 1;
1087	<	simError();
1088	<	}
1082	>	case FF_EAM:
1083	>	the_ff = new EAM_FF();
1084	>	break;
1085	>
1086	>	default:
1087	>	sprintf( painCave.errMsg,
1088	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1089	>	painCave.isFatal = 1;
1090	>	simError();
1091		}
967	–	else{
968	–	n_cells = (int)temp3;
969	–	cellx = simnfo->box_x / temp3;
970	–	celly = simnfo->box_y / temp3;
971	–	cellz = simnfo->box_z / temp3;
972	–	}
1092
1093	<	current_mol = 0;
1094	<	current_comp_mol = 0;
1095	<	current_comp = 0;
1096	<	current_atom_ndx = 0;
1093	>	#ifdef IS_MPI
1094	>	strcpy( checkPointMsg, "ForceField creation successful" );
1095	>	MPIcheckPoint();
1096	>	#endif // is_mpi
1097
1098	<	for( i=0; i < n_cells ; i++ ){
980	<	for( j=0; j < n_cells; j++ ){
981	<	for( k=0; k < n_cells; k++ ){
1098	>	}
1099
983	–	makeElement( i * cellx,
984	–	j * celly,
985	–	k * cellz );
1100
1101	<	makeElement( i * cellx + 0.5 * cellx,
988	<	j * celly + 0.5 * celly,
989	<	k * cellz );
1101	>	void SimSetup::compList( void ){
1102
1103	<	makeElement( i * cellx,
1104	<	j * celly + 0.5 * celly,
1105	<	k * cellz + 0.5 * cellz );
1103	>	int i;
1104	>	char* id;
1105	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1106	>	LinkedMolStamp* currentStamp = NULL;
1107	>	comp_stamps = new MoleculeStamp*[n_components];
1108	>
1109	>	// make an array of molecule stamps that match the components used.
1110	>	// also extract the used stamps out into a separate linked list
1111	>
1112	>	for(i=0; i<nInfo; i++){
1113	>	info[i].nComponents = n_components;
1114	>	info[i].componentsNmol = components_nmol;
1115	>	info[i].compStamps = comp_stamps;
1116	>	info[i].headStamp = headStamp;
1117	>	}
1118	>
1119
1120	<	makeElement( i * cellx + 0.5 * cellx,
1121	<	j * celly,
1122	<	k * cellz + 0.5 * cellz );
1120	>	for( i=0; i<n_components; i++ ){
1121	>
1122	>	id = the_components[i]->getType();
1123	>	comp_stamps[i] = NULL;
1124	>
1125	>	// check to make sure the component isn't already in the list
1126	>
1127	>	comp_stamps[i] = headStamp->match( id );
1128	>	if( comp_stamps[i] == NULL ){
1129	>
1130	>	// extract the component from the list;
1131	>
1132	>	currentStamp = stamps->extractMolStamp( id );
1133	>	if( currentStamp == NULL ){
1134	>	sprintf( painCave.errMsg,
1135	>	"SimSetup error: Component \"%s\" was not found in the "
1136	>	"list of declared molecules\n",
1137	>	id );
1138	>	painCave.isFatal = 1;
1139	>	simError();
1140		}
1141	+
1142	+	headStamp->add( currentStamp );
1143	+	comp_stamps[i] = headStamp->match( id );
1144		}
1145		}
1146
1147	<	if( have_extra ){
1148	<	done = 0;
1147	>	#ifdef IS_MPI
1148	>	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
1149	>	MPIcheckPoint();
1150	>	#endif // is_mpi
1151
1005	–	int start_ndx;
1006	–	for( i=0; i < (n_cells+1) && !done; i++ ){
1007	–	for( j=0; j < (n_cells+1) && !done; j++ ){
1152
1153	<	if( i < n_cells ){
1153	>	}
1154
1155	<	if( j < n_cells ){
1156	<	start_ndx = n_cells;
1157	<	}
1158	<	else start_ndx = 0;
1159	<	}
1160	<	else start_ndx = 0;
1155	>	void SimSetup::calcSysValues( void ){
1156	>	int i, j, k;
1157	>
1158	>	int *molMembershipArray;
1159	>
1160	>	tot_atoms = 0;
1161	>	tot_bonds = 0;
1162	>	tot_bends = 0;
1163	>	tot_torsions = 0;
1164	>	for( i=0; i<n_components; i++ ){
1165	>
1166	>	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
1167	>	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
1168	>	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
1169	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1170	>	}
1171	>
1172	>	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1173	>	molMembershipArray = new int[tot_atoms];
1174	>
1175	>	for(i=0; i<nInfo; i++){
1176	>	info[i].n_atoms = tot_atoms;
1177	>	info[i].n_bonds = tot_bonds;
1178	>	info[i].n_bends = tot_bends;
1179	>	info[i].n_torsions = tot_torsions;
1180	>	info[i].n_SRI = tot_SRI;
1181	>	info[i].n_mol = tot_nmol;
1182	>
1183	>	info[i].molMembershipArray = molMembershipArray;
1184	>	}
1185	>	}
1186
1187	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
1187	>	#ifdef IS_MPI
1188
1189	<	makeElement( i * cellx,
1190	<	j * celly,
1191	<	k * cellz );
1192	<	done = ( current_mol >= tot_nmol );
1189	>	void SimSetup::mpiMolDivide( void ){
1190	>
1191	>	int i, j, k;
1192	>	int localMol, allMol;
1193	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1194
1195	<	if( !done && n_per_extra > 1 ){
1196	<	makeElement( i * cellx + 0.5 * cellx,
1197	<	j * celly + 0.5 * celly,
1028	<	k * cellz );
1029	<	done = ( current_mol >= tot_nmol );
1030	<	}
1195	>	mpiSim = new mpiSimulation( info );
1196	>
1197	>	globalIndex = mpiSim->divideLabor();
1198
1199	<	if( !done && n_per_extra > 2){
1200	<	makeElement( i * cellx,
1201	<	j * celly + 0.5 * celly,
1202	<	k * cellz + 0.5 * cellz );
1203	<	done = ( current_mol >= tot_nmol );
1204	<	}
1199	>	// set up the local variables
1200	>
1201	>	mol2proc = mpiSim->getMolToProcMap();
1202	>	molCompType = mpiSim->getMolComponentType();
1203	>
1204	>	allMol = 0;
1205	>	localMol = 0;
1206	>	local_atoms = 0;
1207	>	local_bonds = 0;
1208	>	local_bends = 0;
1209	>	local_torsions = 0;
1210	>	globalAtomIndex = 0;
1211
1212	<	if( !done && n_per_extra > 3){
1213	<	makeElement( i * cellx + 0.5 * cellx,
1214	<	j * celly,
1215	<	k * cellz + 0.5 * cellz );
1216	<	done = ( current_mol >= tot_nmol );
1217	<	}
1218	<	}
1212	>
1213	>	for( i=0; i<n_components; i++ ){
1214	>
1215	>	for( j=0; j<components_nmol[i]; j++ ){
1216	>
1217	>	if( mol2proc[allMol] == worldRank ){
1218	>
1219	>	local_atoms +=    comp_stamps[i]->getNAtoms();
1220	>	local_bonds +=    comp_stamps[i]->getNBonds();
1221	>	local_bends +=    comp_stamps[i]->getNBends();
1222	>	local_torsions += comp_stamps[i]->getNTorsions();
1223	>	localMol++;
1224	>	}
1225	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1226	>	info[0].molMembershipArray[globalAtomIndex] = allMol;
1227	>	globalAtomIndex++;
1228		}
1229	+
1230	+	allMol++;
1231		}
1232		}
1233	+	local_SRI = local_bonds + local_bends + local_torsions;
1234	+
1235	+	info[0].n_atoms = mpiSim->getMyNlocal();
1236	+
1237	+	if( local_atoms != info[0].n_atoms ){
1238	+	sprintf( painCave.errMsg,
1239	+	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1240	+	" localAtom (%d) are not equal.\n",
1241	+	info[0].n_atoms,
1242	+	local_atoms );
1243	+	painCave.isFatal = 1;
1244	+	simError();
1245	+	}
1246
1247	+	info[0].n_bonds = local_bonds;
1248	+	info[0].n_bends = local_bends;
1249	+	info[0].n_torsions = local_torsions;
1250	+	info[0].n_SRI = local_SRI;
1251	+	info[0].n_mol = localMol;
1252
1253	<	for( i=0; i<simnfo->n_atoms; i++ ){
1254	<	simnfo->atoms[i]->set_vx( 0.0 );
1053	<	simnfo->atoms[i]->set_vy( 0.0 );
1054	<	simnfo->atoms[i]->set_vz( 0.0 );
1055	<	}
1253	>	strcpy( checkPointMsg, "Passed nlocal consistency check." );
1254	>	MPIcheckPoint();
1255		}
1256	+
1257	+	#endif // is_mpi
1258
1058	–	void SimSetup::makeElement( double x, double y, double z ){
1259
1260	<	int k;
1261	<	AtomStamp* current_atom;
1062	<	DirectionalAtom* dAtom;
1063	<	double rotMat[3][3];
1260	>	void SimSetup::makeSysArrays( void ){
1261	>	int i, j, k, l;
1262
1263	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
1263	>	Atom** the_atoms;
1264	>	Molecule* the_molecules;
1265	>	Exclude** the_excludes;
1266
1267	<	current_atom = comp_stamps[current_comp]->getAtom( k );
1268	<	if( !current_atom->havePosition() ){
1269	<	sprintf( painCave.errMsg,
1270	<	"SimSetup:initFromBass error.\n"
1271	<	"\tComponent %s, atom %s does not have a position specified.\n"
1272	<	"\tThe initialization routine is unable to give a start"
1273	<	" position.\n",
1274	<	comp_stamps[current_comp]->getID(),
1275	<	current_atom->getType() );
1276	<	painCave.isFatal = 1;
1277	<	simError();
1267	>
1268	>	for(l=0; l<nInfo; l++){
1269	>
1270	>	// create the atom and short range interaction arrays
1271	>
1272	>	the_atoms = new Atom*[info[l].n_atoms];
1273	>	the_molecules = new Molecule[info[l].n_mol];
1274	>	int molIndex;
1275	>
1276	>	// initialize the molecule's stampID's
1277	>
1278	>	#ifdef IS_MPI
1279	>
1280	>
1281	>	molIndex = 0;
1282	>	for(i=0; i<mpiSim->getTotNmol(); i++){
1283	>
1284	>	if(mol2proc[i] == worldRank ){
1285	>	the_molecules[molIndex].setStampID( molCompType[i] );
1286	>	the_molecules[molIndex].setMyIndex( molIndex );
1287	>	the_molecules[molIndex].setGlobalIndex( i );
1288	>	molIndex++;
1289	>	}
1290		}
1291	+
1292	+	#else // is_mpi
1293	+
1294	+	molIndex = 0;
1295	+	globalAtomIndex = 0;
1296	+	for(i=0; i<n_components; i++){
1297	+	for(j=0; j<components_nmol[i]; j++ ){
1298	+	the_molecules[molIndex].setStampID( i );
1299	+	the_molecules[molIndex].setMyIndex( molIndex );
1300	+	the_molecules[molIndex].setGlobalIndex( molIndex );
1301	+	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1302	+	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1303	+	globalAtomIndex++;
1304	+	}
1305	+	molIndex++;
1306	+	}
1307	+	}
1308	+
1309	+
1310	+	#endif // is_mpi
1311
1080	–	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
1081	–	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
1082	–	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
1312
1313	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
1313	>	if( info[l].n_SRI ){
1314	>
1315	>	Exclude::createArray(info[l].n_SRI);
1316	>	the_excludes = new Exclude*[info[l].n_SRI];
1317	>	for( int ex=0; ex<info[l].n_SRI; ex++){
1318	>	the_excludes[ex] = new Exclude(ex);
1319	>	}
1320	>	info[l].globalExcludes = new int;
1321	>	info[l].n_exclude = info[l].n_SRI;
1322	>	}
1323	>	else{
1324	>
1325	>	Exclude::createArray( 1 );
1326	>	the_excludes = new Exclude*;
1327	>	the_excludes[0] = new Exclude(0);
1328	>	the_excludes[0]->setPair( 0,0 );
1329	>	info[l].globalExcludes = new int;
1330	>	info[l].globalExcludes[0] = 0;
1331	>	info[l].n_exclude = 0;
1332	>	}
1333
1334	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
1334	>	// set the arrays into the SimInfo object
1335
1336	<	rotMat[0][0] = 1.0;
1337	<	rotMat[0][1] = 0.0;
1338	<	rotMat[0][2] = 0.0;
1336	>	info[l].atoms = the_atoms;
1337	>	info[l].molecules = the_molecules;
1338	>	info[l].nGlobalExcludes = 0;
1339	>	info[l].excludes = the_excludes;
1340
1341	<	rotMat[1][0] = 0.0;
1342	<	rotMat[1][1] = 1.0;
1343	<	rotMat[1][2] = 0.0;
1341	>	the_ff->setSimInfo( info );
1342	>
1343	>	}
1344	>	}
1345
1346	<	rotMat[2][0] = 0.0;
1097	<	rotMat[2][1] = 0.0;
1098	<	rotMat[2][2] = 1.0;
1346	>	void SimSetup::makeIntegrator( void ){
1347
1348	<	dAtom->setA( rotMat );
1348	>	int k;
1349	>
1350	>	NVT<RealIntegrator>*  myNVT = NULL;
1351	>	NPTi<RealIntegrator>* myNPTi = NULL;
1352	>	NPTf<RealIntegrator>* myNPTf = NULL;
1353	>	NPTim<RealIntegrator>* myNPTim = NULL;
1354	>	NPTfm<RealIntegrator>* myNPTfm = NULL;
1355	>
1356	>	for(k=0; k<nInfo; k++){
1357	>
1358	>	switch( ensembleCase ){
1359	>
1360	>	case NVE_ENS:
1361	>	if (haveZConstraint){
1362	>	setupZConstraint();
1363	>	new ZConstraint<NVE<RealIntegrator> >( &(info[k]), the_ff );
1364	>	}
1365	>
1366	>	else
1367	>	new NVE<RealIntegrator>( &(info[k]), the_ff );
1368	>	break;
1369	>
1370	>	case NVT_ENS:
1371	>	if (haveZConstraint){
1372	>	setupZConstraint();
1373	>	myNVT = new ZConstraint<NVT<RealIntegrator> >( &(info[k]), the_ff );
1374	>	}
1375	>	else
1376	>	myNVT = new NVT<RealIntegrator>( &(info[k]), the_ff );
1377	>
1378	>	myNVT->setTargetTemp(globals->getTargetTemp());
1379	>
1380	>	if (globals->haveTauThermostat())
1381	>	myNVT->setTauThermostat(globals->getTauThermostat());
1382	>
1383	>	else {
1384	>	sprintf( painCave.errMsg,
1385	>	"SimSetup error: If you use the NVT\n"
1386	>	"    ensemble, you must set tauThermostat.\n");
1387	>	painCave.isFatal = 1;
1388	>	simError();
1389	>	}
1390	>	break;
1391	>
1392	>	case NPTi_ENS:
1393	>	if (haveZConstraint){
1394	>	setupZConstraint();
1395	>	myNPTi = new ZConstraint<NPTi<RealIntegrator> >( &(info[k]), the_ff );
1396	>	}
1397	>	else
1398	>	myNPTi = new NPTi<RealIntegrator>( &(info[k]), the_ff );
1399	>
1400	>	myNPTi->setTargetTemp( globals->getTargetTemp() );
1401	>
1402	>	if (globals->haveTargetPressure())
1403	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1404	>	else {
1405	>	sprintf( painCave.errMsg,
1406	>	"SimSetup error: If you use a constant pressure\n"
1407	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1408	>	painCave.isFatal = 1;
1409	>	simError();
1410	>	}
1411	>
1412	>	if( globals->haveTauThermostat() )
1413	>	myNPTi->setTauThermostat( globals->getTauThermostat() );
1414	>	else{
1415	>	sprintf( painCave.errMsg,
1416	>	"SimSetup error: If you use an NPT\n"
1417	>	"    ensemble, you must set tauThermostat.\n");
1418	>	painCave.isFatal = 1;
1419	>	simError();
1420	>	}
1421	>
1422	>	if( globals->haveTauBarostat() )
1423	>	myNPTi->setTauBarostat( globals->getTauBarostat() );
1424	>	else{
1425	>	sprintf( painCave.errMsg,
1426	>	"SimSetup error: If you use an NPT\n"
1427	>	"    ensemble, you must set tauBarostat.\n");
1428	>	painCave.isFatal = 1;
1429	>	simError();
1430	>	}
1431	>	break;
1432	>
1433	>	case NPTf_ENS:
1434	>	if (haveZConstraint){
1435	>	setupZConstraint();
1436	>	myNPTf = new ZConstraint<NPTf<RealIntegrator> >( &(info[k]), the_ff );
1437	>	}
1438	>	else
1439	>	myNPTf = new NPTf<RealIntegrator>( &(info[k]), the_ff );
1440	>
1441	>	myNPTf->setTargetTemp( globals->getTargetTemp());
1442	>
1443	>	if (globals->haveTargetPressure())
1444	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1445	>	else {
1446	>	sprintf( painCave.errMsg,
1447	>	"SimSetup error: If you use a constant pressure\n"
1448	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1449	>	painCave.isFatal = 1;
1450	>	simError();
1451	>	}
1452	>
1453	>	if( globals->haveTauThermostat() )
1454	>	myNPTf->setTauThermostat( globals->getTauThermostat() );
1455	>	else{
1456	>	sprintf( painCave.errMsg,
1457	>	"SimSetup error: If you use an NPT\n"
1458	>	"    ensemble, you must set tauThermostat.\n");
1459	>	painCave.isFatal = 1;
1460	>	simError();
1461	>	}
1462	>
1463	>	if( globals->haveTauBarostat() )
1464	>	myNPTf->setTauBarostat( globals->getTauBarostat() );
1465	>	else{
1466	>	sprintf( painCave.errMsg,
1467	>	"SimSetup error: If you use an NPT\n"
1468	>	"    ensemble, you must set tauBarostat.\n");
1469	>	painCave.isFatal = 1;
1470	>	simError();
1471	>	}
1472	>	break;
1473	>
1474	>	case NPTim_ENS:
1475	>	if (haveZConstraint){
1476	>	setupZConstraint();
1477	>	myNPTim = new ZConstraint<NPTim<RealIntegrator> >( &(info[k]), the_ff );
1478	>	}
1479	>	else
1480	>	myNPTim = new NPTim<RealIntegrator>( &(info[k]), the_ff );
1481	>
1482	>	myNPTim->setTargetTemp( globals->getTargetTemp());
1483	>
1484	>	if (globals->haveTargetPressure())
1485	>	myNPTim->setTargetPressure(globals->getTargetPressure());
1486	>	else {
1487	>	sprintf( painCave.errMsg,
1488	>	"SimSetup error: If you use a constant pressure\n"
1489	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1490	>	painCave.isFatal = 1;
1491	>	simError();
1492	>	}
1493	>
1494	>	if( globals->haveTauThermostat() )
1495	>	myNPTim->setTauThermostat( globals->getTauThermostat() );
1496	>	else{
1497	>	sprintf( painCave.errMsg,
1498	>	"SimSetup error: If you use an NPT\n"
1499	>	"    ensemble, you must set tauThermostat.\n");
1500	>	painCave.isFatal = 1;
1501	>	simError();
1502	>	}
1503	>
1504	>	if( globals->haveTauBarostat() )
1505	>	myNPTim->setTauBarostat( globals->getTauBarostat() );
1506	>	else{
1507	>	sprintf( painCave.errMsg,
1508	>	"SimSetup error: If you use an NPT\n"
1509	>	"    ensemble, you must set tauBarostat.\n");
1510	>	painCave.isFatal = 1;
1511	>	simError();
1512	>	}
1513	>	break;
1514	>
1515	>	case NPTfm_ENS:
1516	>	if (haveZConstraint){
1517	>	setupZConstraint();
1518	>	myNPTfm = new ZConstraint<NPTfm<RealIntegrator> >( &(info[k]), the_ff );
1519	>	}
1520	>	else
1521	>	myNPTfm = new NPTfm<RealIntegrator>( &(info[k]), the_ff );
1522	>
1523	>	myNPTfm->setTargetTemp( globals->getTargetTemp());
1524	>
1525	>	if (globals->haveTargetPressure())
1526	>	myNPTfm->setTargetPressure(globals->getTargetPressure());
1527	>	else {
1528	>	sprintf( painCave.errMsg,
1529	>	"SimSetup error: If you use a constant pressure\n"
1530	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1531	>	painCave.isFatal = 1;
1532	>	simError();
1533	>	}
1534	>
1535	>	if( globals->haveTauThermostat() )
1536	>	myNPTfm->setTauThermostat( globals->getTauThermostat() );
1537	>	else{
1538	>	sprintf( painCave.errMsg,
1539	>	"SimSetup error: If you use an NPT\n"
1540	>	"    ensemble, you must set tauThermostat.\n");
1541	>	painCave.isFatal = 1;
1542	>	simError();
1543	>	}
1544	>
1545	>	if( globals->haveTauBarostat() )
1546	>	myNPTfm->setTauBarostat( globals->getTauBarostat() );
1547	>	else{
1548	>	sprintf( painCave.errMsg,
1549	>	"SimSetup error: If you use an NPT\n"
1550	>	"    ensemble, you must set tauBarostat.\n");
1551	>	painCave.isFatal = 1;
1552	>	simError();
1553	>	}
1554	>	break;
1555	>
1556	>	default:
1557	>	sprintf( painCave.errMsg,
1558	>	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1559	>	painCave.isFatal = 1;
1560	>	simError();
1561		}
1562	+	}
1563	+	}
1564
1565	<	current_atom_ndx++;
1565	>	void SimSetup::initFortran( void ){
1566	>
1567	>	info[0].refreshSim();
1568	>
1569	>	if( !strcmp( info[0].mixingRule, "standard") ){
1570	>	the_ff->initForceField( LB_MIXING_RULE );
1571		}
1572	+	else if( !strcmp( info[0].mixingRule, "explicit") ){
1573	+	the_ff->initForceField( EXPLICIT_MIXING_RULE );
1574	+	}
1575	+	else{
1576	+	sprintf( painCave.errMsg,
1577	+	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
1578	+	info[0].mixingRule );
1579	+	painCave.isFatal = 1;
1580	+	simError();
1581	+	}
1582
1106	–	current_mol++;
1107	–	current_comp_mol++;
1583
1584	<	if( current_comp_mol >= components_nmol[current_comp] ){
1584	>	#ifdef IS_MPI
1585	>	strcpy( checkPointMsg,
1586	>	"Successfully intialized the mixingRule for Fortran." );
1587	>	MPIcheckPoint();
1588	>	#endif // is_mpi
1589
1590	<	current_comp_mol = 0;
1591	<	current_comp++;
1590	>	}
1591	>
1592	>	void SimSetup::setupZConstraint()
1593	>	{
1594	>	int k;
1595	>
1596	>	for(k=0; k<nInfo; k++){
1597	>
1598	>	if(globals->haveZConsTime()){
1599	>
1600	>	//add sample time of z-constraint  into SimInfo's property list
1601	>	DoubleData* zconsTimeProp = new DoubleData();
1602	>	zconsTimeProp->setID("zconstime");
1603	>	zconsTimeProp->setData(globals->getZConsTime());
1604	>	info[k].addProperty(zconsTimeProp);
1605	>	}
1606	>	else{
1607	>	sprintf( painCave.errMsg,
1608	>	"ZConstraint error: If you use an ZConstraint\n"
1609	>	" , you must set sample time.\n");
1610	>	painCave.isFatal = 1;
1611	>	simError();
1612	>	}
1613	>
1614	>	if(globals->haveIndexOfAllZConsMols()){
1615	>
1616	>	//add index of z-constraint molecules into SimInfo's property list
1617	>	vector<int> tempIndex = globals->getIndexOfAllZConsMols();
1618	>
1619	>	//sort the index
1620	>	sort(tempIndex.begin(), tempIndex.end());
1621	>
1622	>	IndexData* zconsIndex = new IndexData();
1623	>	zconsIndex->setID("zconsindex");
1624	>	zconsIndex->setIndexData(tempIndex);
1625	>	info[k].addProperty(zconsIndex);
1626	>	}
1627	>	else{
1628	>	sprintf( painCave.errMsg,
1629	>	"SimSetup error: If you use an ZConstraint\n"
1630	>	" , you must set index of z-constraint molecules.\n");
1631	>	painCave.isFatal = 1;
1632	>	simError();
1633	>
1634	>	}
1635	>
1636	>	//Determine the name of ouput file and add it into SimInfo's property list
1637	>	//Be careful, do not use inFileName, since it is a pointer which
1638	>	//point to a string at master node, and slave nodes do not contain that string
1639	>
1640	>	string zconsOutput(info[k].finalName);
1641	>
1642	>	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1643	>
1644	>	StringData* zconsFilename = new StringData();
1645	>	zconsFilename->setID("zconsfilename");
1646	>	zconsFilename->setData(zconsOutput);
1647	>
1648	>	info[k].addProperty(zconsFilename);
1649		}
1650		}

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