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root/group/branches/no-template-branch/OOPSE/libmdtools/SimSetup.cpp

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 427 by mmeineke, Thu Mar 27 20:48:37 2003 UTC vs.
Revision 690 by mmeineke, Tue Aug 12 21:44:06 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 "ReadWrite.hpp"
9		#include "parse_me.h"
10		#include "Integrator.hpp"
11		#include "simError.h"
#	Line 12 | Line 15
15		#include "mpiSimulation.hpp"
16		#endif
17
18	+	// some defines for ensemble and Forcefield  cases
19	+
20	+	#define NVE_ENS        0
21	+	#define NVT_ENS        1
22	+	#define NPTi_ENS       2
23	+	#define NPTf_ENS       3
24	+	#define NPTim_ENS      4
25	+	#define NPTfm_ENS      5
26	+
27	+	#define FF_DUFF 0
28	+	#define FF_LJ   1
29	+	#define FF_EAM  2
30	+
31	+	using namespace std;
32	+
33		SimSetup::SimSetup(){
34	+
35	+	isInfoArray = 0;
36	+	nInfo = 1;
37	+
38		stamps = new MakeStamps();
39		globals = new Globals();
40
41	+
42		#ifdef IS_MPI
43		strcpy( checkPointMsg, "SimSetup creation successful" );
44		MPIcheckPoint();
#	Line 27 | Line 50 | SimSetup::~SimSetup(){
50		delete globals;
51		}
52
53	+	void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) {
54	+	info = the_info;
55	+	nInfo = theNinfo;
56	+	isInfoArray = 1;
57	+	}
58	+
59	+
60		void SimSetup::parseFile( char* fileName ){
61
62		#ifdef IS_MPI
#	Line 62 | Line 92 | void SimSetup::receiveParse(void){
92
93		#endif // is_mpi
94
95	<	void SimSetup::createSim( void ){
95	>	void SimSetup::createSim(void){
96
97	<	MakeStamps *the_stamps;
98	<	Globals* the_globals;
99	<	int i, j;
97	>	int i, j, k, globalAtomIndex;
98	>
99	>	// gather all of the information from the Bass file
100
101	<	// get the stamps and globals;
72	<	the_stamps = stamps;
73	<	the_globals = globals;
101	>	gatherInfo();
102
103	<	// 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();
103	>	// creation of complex system objects
104
105	<	// 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 );
105	>	sysObjectsCreation();
106
107	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
87	<	simnfo->usePBC = the_globals->getPBC();
88	<
107	>	// check on the post processing info
108
109	+	finalInfoCheck();
110
111	<	if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
92	<	else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
93	<	else{
94	<	sprintf( painCave.errMsg,
95	<	"SimSetup Error. Unrecognized force field -> %s\n",
96	<	force_field );
97	<	painCave.isFatal = 1;
98	<	simError();
99	<	}
111	>	// initialize the system coordinates
112
113	<	#ifdef IS_MPI
102	<	strcpy( checkPointMsg, "ForceField creation successful" );
103	<	MPIcheckPoint();
104	<	#endif // is_mpi
113	>	if( !isInfoArray ) initSystemCoords();
114
115	<
115	>	// make the output filenames
116
117	<	// get the components and calculate the tot_nMol and indvidual n_mol
118	<	the_components = the_globals->getComponents();
119	<	components_nmol = new int[n_components];
120	<	comp_stamps = new MoleculeStamp*[n_components];
121	<
122	<	if( !the_globals->haveNMol() ){
114	<	// we don't have the total number of molecules, so we assume it is
115	<	// given in each component
116	<
117	<	tot_nmol = 0;
118	<	for( i=0; i<n_components; i++ ){
119	<
120	<	if( !the_components[i]->haveNMol() ){
121	<	// we have a problem
122	<	sprintf( painCave.errMsg,
123	<	"SimSetup Error. No global NMol or component NMol"
124	<	" given. Cannot calculate the number of atoms.\n" );
125	<	painCave.isFatal = 1;
126	<	simError();
127	<	}
128	<
129	<	tot_nmol += the_components[i]->getNMol();
130	<	components_nmol[i] = the_components[i]->getNMol();
131	<	}
132	<	}
133	<	else{
134	<	sprintf( painCave.errMsg,
135	<	"SimSetup error.\n"
136	<	"\tSorry, the ability to specify total"
137	<	" nMols and then give molfractions in the components\n"
138	<	"\tis not currently supported."
139	<	" Please give nMol in the components.\n" );
140	<	painCave.isFatal = 1;
141	<	simError();
142	<
143	<
144	<	//     tot_nmol = the_globals->getNMol();
145	<
146	<	//   //we have the total number of molecules, now we check for molfractions
147	<	//     for( i=0; i<n_components; i++ ){
148	<
149	<	//       if( !the_components[i]->haveMolFraction() ){
150	<
151	<	//  if( !the_components[i]->haveNMol() ){
152	<	//    //we have a problem
153	<	//    std::cerr << "SimSetup error. Neither molFraction nor "
154	<	//              << " nMol was given in component
155	<
156	<	}
157	<
117	>	makeOutNames();
118	>
119	>	// make the integrator
120	>
121	>	makeIntegrator();
122	>
123		#ifdef IS_MPI
124	<	strcpy( checkPointMsg, "Have the number of components" );
125	<	MPIcheckPoint();
161	<	#endif // is_mpi
124	>	mpiSim->mpiRefresh();
125	>	#endif
126
127	<	// make an array of molecule stamps that match the components used.
164	<	// also extract the used stamps out into a separate linked list
127	>	// initialize the Fortran
128
129	<	simnfo->nComponents = n_components;
167	<	simnfo->componentsNmol = components_nmol;
168	<	simnfo->compStamps = comp_stamps;
169	<	simnfo->headStamp = new LinkedMolStamp();
170	<
171	<	char* id;
172	<	LinkedMolStamp* headStamp = simnfo->headStamp;
173	<	LinkedMolStamp* currentStamp = NULL;
174	<	for( i=0; i<n_components; i++ ){
129	>	initFortran();
130
176	–	id = the_components[i]->getType();
177	–	comp_stamps[i] = NULL;
178	–
179	–	// check to make sure the component isn't already in the list
131
181	–	comp_stamps[i] = headStamp->match( id );
182	–	if( comp_stamps[i] == NULL ){
183	–
184	–	// extract the component from the list;
185	–
186	–	currentStamp = the_stamps->extractMolStamp( id );
187	–	if( currentStamp == NULL ){
188	–	sprintf( painCave.errMsg,
189	–	"SimSetup error: Component \"%s\" was not found in the "
190	–	"list of declared molecules\n",
191	–	id );
192	–	painCave.isFatal = 1;
193	–	simError();
194	–	}
195	–
196	–	headStamp->add( currentStamp );
197	–	comp_stamps[i] = headStamp->match( id );
198	–	}
199	–	}
132
133	<	#ifdef IS_MPI
202	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
203	<	MPIcheckPoint();
204	<	#endif // is_mpi
205	<
133	>	}
134
135
136	+	void SimSetup::makeMolecules( void ){
137
138	<	// caclulate the number of atoms, bonds, bends and torsions
138	>	int k,l;
139	>	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
140	>	molInit molInfo;
141	>	DirectionalAtom* dAtom;
142	>	LinkedAssign* extras;
143	>	LinkedAssign* current_extra;
144	>	AtomStamp* currentAtom;
145	>	BondStamp* currentBond;
146	>	BendStamp* currentBend;
147	>	TorsionStamp* currentTorsion;
148
149	<	tot_atoms = 0;
150	<	tot_bonds = 0;
151	<	tot_bends = 0;
214	<	tot_torsions = 0;
215	<	for( i=0; i<n_components; i++ ){
216	<
217	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
218	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
219	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
220	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
221	<	}
149	>	bond_pair* theBonds;
150	>	bend_set* theBends;
151	>	torsion_set* theTorsions;
152
223	–	tot_SRI = tot_bonds + tot_bends + tot_torsions;
224	–
225	–	simnfo->n_atoms = tot_atoms;
226	–	simnfo->n_bonds = tot_bonds;
227	–	simnfo->n_bends = tot_bends;
228	–	simnfo->n_torsions = tot_torsions;
229	–	simnfo->n_SRI = tot_SRI;
230	–	simnfo->n_mol = tot_nmol;
231	–
153
154	<	#ifdef IS_MPI
154	>	//init the forceField paramters
155
156	<	// divide the molecules among processors here.
236	<
237	<	mpiSim = new mpiSimulation( simnfo );
238	<
239	<
156	>	the_ff->readParams();
157
241	–	globalIndex = mpiSim->divideLabor();
242	–
243	–
244	–
245	–	// set up the local variables
158
159	<	int localMol, allMol;
248	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
159	>	// init the atoms
160
161	<	int* mol2proc = mpiSim->getMolToProcMap();
251	<	int* molCompType = mpiSim->getMolComponentType();
161	>	double ux, uy, uz, u, uSqr;
162
163	<	allMol = 0;
164	<	localMol = 0;
165	<	local_atoms = 0;
256	<	local_bonds = 0;
257	<	local_bends = 0;
258	<	local_torsions = 0;
259	<	for( i=0; i<n_components; i++ ){
163	>	for(k=0; k<nInfo; k++){
164	>
165	>	the_ff->setSimInfo( &(info[k]) );
166
167	<	for( j=0; j<components_nmol[i]; j++ ){
167	>	atomOffset = 0;
168	>	excludeOffset = 0;
169	>	for(i=0; i<info[k].n_mol; i++){
170	>
171	>	stampID = info[k].molecules[i].getStampID();
172	>
173	>	molInfo.nAtoms    = comp_stamps[stampID]->getNAtoms();
174	>	molInfo.nBonds    = comp_stamps[stampID]->getNBonds();
175	>	molInfo.nBends    = comp_stamps[stampID]->getNBends();
176	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
177	>	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
178
179	<	if( mol2proc[j] == worldRank ){
179	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
180	>	molInfo.myExcludes = &(info[k].excludes[excludeOffset]);
181	>	molInfo.myBonds = new Bond*[molInfo.nBonds];
182	>	molInfo.myBends = new Bend*[molInfo.nBends];
183	>	molInfo.myTorsions = new Torsion*[molInfo.nTorsions];
184	>
185	>	theBonds = new bond_pair[molInfo.nBonds];
186	>	theBends = new bend_set[molInfo.nBends];
187	>	theTorsions = new torsion_set[molInfo.nTorsions];
188	>
189	>	// make the Atoms
190	>
191	>	for(j=0; j<molInfo.nAtoms; j++){
192
193	<	local_atoms +=    comp_stamps[i]->getNAtoms();
194	<	local_bonds +=    comp_stamps[i]->getNBonds();
195	<	local_bends +=    comp_stamps[i]->getNBends();
196	<	local_torsions += comp_stamps[i]->getNTorsions();
197	<	localMol++;
198	<	}
199	<	allMol++;
193	>	currentAtom = comp_stamps[stampID]->getAtom( j );
194	>	if( currentAtom->haveOrientation() ){
195	>
196	>	dAtom = new DirectionalAtom( (j + atomOffset),
197	>	info[k].getConfiguration() );
198	>	info[k].n_oriented++;
199	>	molInfo.myAtoms[j] = dAtom;
200	>
201	>	ux = currentAtom->getOrntX();
202	>	uy = currentAtom->getOrntY();
203	>	uz = currentAtom->getOrntZ();
204	>
205	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
206	>
207	>	u = sqrt( uSqr );
208	>	ux = ux / u;
209	>	uy = uy / u;
210	>	uz = uz / u;
211	>
212	>	dAtom->setSUx( ux );
213	>	dAtom->setSUy( uy );
214	>	dAtom->setSUz( uz );
215	>	}
216	>	else{
217	>	molInfo.myAtoms[j] = new GeneralAtom( (j + atomOffset),
218	>	info[k].getConfiguration() );
219	>	}
220	>	molInfo.myAtoms[j]->setType( currentAtom->getType() );
221	>
222	>	#ifdef IS_MPI
223	>
224	>	molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
225	>
226	>	#endif // is_mpi
227	>	}
228	>
229	>	// make the bonds
230	>	for(j=0; j<molInfo.nBonds; j++){
231	>
232	>	currentBond = comp_stamps[stampID]->getBond( j );
233	>	theBonds[j].a = currentBond->getA() + atomOffset;
234	>	theBonds[j].b = currentBond->getB() + atomOffset;
235	>
236	>	exI = theBonds[j].a;
237	>	exJ = theBonds[j].b;
238	>
239	>	// exclude_I must always be the smaller of the pair
240	>	if( exI > exJ ){
241	>	tempEx = exI;
242	>	exI = exJ;
243	>	exJ = tempEx;
244	>	}
245	>	#ifdef IS_MPI
246	>	tempEx = exI;
247	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
248	>	tempEx = exJ;
249	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
250	>
251	>	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
252	>	#else  // isn't MPI
253	>
254	>	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
255	>	#endif  //is_mpi
256	>	}
257	>	excludeOffset += molInfo.nBonds;
258	>
259	>	//make the bends
260	>	for(j=0; j<molInfo.nBends; j++){
261	>
262	>	currentBend = comp_stamps[stampID]->getBend( j );
263	>	theBends[j].a = currentBend->getA() + atomOffset;
264	>	theBends[j].b = currentBend->getB() + atomOffset;
265	>	theBends[j].c = currentBend->getC() + atomOffset;
266	>
267	>	if( currentBend->haveExtras() ){
268	>
269	>	extras = currentBend->getExtras();
270	>	current_extra = extras;
271	>
272	>	while( current_extra != NULL ){
273	>	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
274	>
275	>	switch( current_extra->getType() ){
276	>
277	>	case 0:
278	>	theBends[j].ghost =
279	>	current_extra->getInt() + atomOffset;
280	>	theBends[j].isGhost = 1;
281	>	break;
282	>
283	>	case 1:
284	>	theBends[j].ghost =
285	>	(int)current_extra->getDouble() + atomOffset;
286	>	theBends[j].isGhost = 1;
287	>	break;
288	>
289	>	default:
290	>	sprintf( painCave.errMsg,
291	>	"SimSetup Error: ghostVectorSource was neither a "
292	>	"double nor an int.\n"
293	>	"-->Bend[%d] in %s\n",
294	>	j, comp_stamps[stampID]->getID() );
295	>	painCave.isFatal = 1;
296	>	simError();
297	>	}
298	>	}
299	>
300	>	else{
301	>
302	>	sprintf( painCave.errMsg,
303	>	"SimSetup Error: unhandled bend assignment:\n"
304	>	"    -->%s in Bend[%d] in %s\n",
305	>	current_extra->getlhs(),
306	>	j, comp_stamps[stampID]->getID() );
307	>	painCave.isFatal = 1;
308	>	simError();
309	>	}
310	>
311	>	current_extra = current_extra->getNext();
312	>	}
313	>	}
314	>
315	>	if( !theBends[j].isGhost ){
316	>
317	>	exI = theBends[j].a;
318	>	exJ = theBends[j].c;
319	>	}
320	>	else{
321	>
322	>	exI = theBends[j].a;
323	>	exJ = theBends[j].b;
324	>	}
325	>
326	>	// exclude_I must always be the smaller of the pair
327	>	if( exI > exJ ){
328	>	tempEx = exI;
329	>	exI = exJ;
330	>	exJ = tempEx;
331	>	}
332	>	#ifdef IS_MPI
333	>	tempEx = exI;
334	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
335	>	tempEx = exJ;
336	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
337	>
338	>	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
339	>	#else  // isn't MPI
340	>	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
341	>	#endif  //is_mpi
342	>	}
343	>	excludeOffset += molInfo.nBends;
344	>
345	>	for(j=0; j<molInfo.nTorsions; j++){
346	>
347	>	currentTorsion = comp_stamps[stampID]->getTorsion( j );
348	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
349	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
350	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
351	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
352	>
353	>	exI = theTorsions[j].a;
354	>	exJ = theTorsions[j].d;
355	>
356	>	// exclude_I must always be the smaller of the pair
357	>	if( exI > exJ ){
358	>	tempEx = exI;
359	>	exI = exJ;
360	>	exJ = tempEx;
361	>	}
362	>	#ifdef IS_MPI
363	>	tempEx = exI;
364	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
365	>	tempEx = exJ;
366	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
367	>
368	>	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
369	>	#else  // isn't MPI
370	>	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
371	>	#endif  //is_mpi
372	>	}
373	>	excludeOffset += molInfo.nTorsions;
374	>
375	>
376	>	// send the arrays off to the forceField for init.
377	>
378	>	the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms );
379	>	the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds );
380	>	the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends );
381	>	the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions );
382	>
383	>
384	>	info[k].molecules[i].initialize( molInfo );
385	>
386	>
387	>	atomOffset += molInfo.nAtoms;
388	>	delete[] theBonds;
389	>	delete[] theBends;
390	>	delete[] theTorsions;
391		}
392		}
274	–	local_SRI = local_bonds + local_bends + local_torsions;
393
394	+	#ifdef IS_MPI
395	+	sprintf( checkPointMsg, "all molecules initialized succesfully" );
396	+	MPIcheckPoint();
397	+	#endif // is_mpi
398	+
399	+	// clean up the forcefield
400
401	<	simnfo->n_atoms = mpiSim->getMyNlocal();
401	>	the_ff->calcRcut();
402	>	the_ff->cleanMe();
403
404	<	if( local_atoms != simnfo->n_atoms ){
280	<	sprintf( painCave.errMsg,
281	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
282	<	" localAtom (%d) are not equal.\n",
283	<	simnfo->n_atoms,
284	<	local_atoms );
285	<	painCave.isFatal = 1;
286	<	simError();
287	<	}
404	>	}
405
406	<	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;
406	>	void SimSetup::initFromBass( void ){
407
408	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
409	<	MPIcheckPoint();
410	<
411	<
412	<	#endif // is_mpi
413	<
408	>	int i, j, k;
409	>	int n_cells;
410	>	double cellx, celly, cellz;
411	>	double temp1, temp2, temp3;
412	>	int n_per_extra;
413	>	int n_extra;
414	>	int have_extra, done;
415
416	<	// create the atom and short range interaction arrays
416	>	double vel[3];
417	>	vel[0] = 0.0;
418	>	vel[1] = 0.0;
419	>	vel[2] = 0.0;
420
421	<	Atom::createArrays(simnfo->n_atoms);
422	<	the_atoms = new Atom*[simnfo->n_atoms];
423	<	the_molecules = new Molecule[simnfo->n_mol];
307	<	int molIndex;
421	>	temp1 = (double)tot_nmol / 4.0;
422	>	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
423	>	temp3 = ceil( temp2 );
424
425	<	// initialize the molecule's stampID's
425	>	have_extra =0;
426	>	if( temp2 < temp3 ){ // we have a non-complete lattice
427	>	have_extra =1;
428
429	<	#ifdef IS_MPI
430	<
429	>	n_cells = (int)temp3 - 1;
430	>	cellx = info[0].boxL[0] / temp3;
431	>	celly = info[0].boxL[1] / temp3;
432	>	cellz = info[0].boxL[2] / temp3;
433	>	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
434	>	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
435	>	n_per_extra = (int)ceil( temp1 );
436
437	<	molIndex = 0;
438	<	for(i=0; i<mpiSim->getTotNmol(); i++){
439	<
440	<	if(mol2proc[i] == worldRank ){
441	<	the_molecules[molIndex].setStampID( molCompType[i] );
442	<	molIndex++;
437	>	if( n_per_extra > 4){
438	>	sprintf( painCave.errMsg,
439	>	"SimSetup error. There has been an error in constructing"
440	>	" the non-complete lattice.\n" );
441	>	painCave.isFatal = 1;
442	>	simError();
443	>	}
444	>	}
445	>	else{
446	>	n_cells = (int)temp3;
447	>	cellx = info[0].boxL[0] / temp3;
448	>	celly = info[0].boxL[1] / temp3;
449	>	cellz = info[0].boxL[2] / temp3;
450	>	}
451	>
452	>	current_mol = 0;
453	>	current_comp_mol = 0;
454	>	current_comp = 0;
455	>	current_atom_ndx = 0;
456	>
457	>	for( i=0; i < n_cells ; i++ ){
458	>	for( j=0; j < n_cells; j++ ){
459	>	for( k=0; k < n_cells; k++ ){
460	>
461	>	makeElement( i * cellx,
462	>	j * celly,
463	>	k * cellz );
464	>
465	>	makeElement( i * cellx + 0.5 * cellx,
466	>	j * celly + 0.5 * celly,
467	>	k * cellz );
468	>
469	>	makeElement( i * cellx,
470	>	j * celly + 0.5 * celly,
471	>	k * cellz + 0.5 * cellz );
472	>
473	>	makeElement( i * cellx + 0.5 * cellx,
474	>	j * celly,
475	>	k * cellz + 0.5 * cellz );
476	>	}
477		}
478		}
479
480	<	#else // is_mpi
481	<
325	<	molIndex = 0;
326	<	for(i=0; i<n_components; i++){
327	<	for(j=0; j<components_nmol[i]; j++ ){
328	<	the_molecules[molIndex].setStampID( i );
329	<	molIndex++;
330	<	}
331	<	}
332	<
480	>	if( have_extra ){
481	>	done = 0;
482
483	<	#endif // is_mpi
483	>	int start_ndx;
484	>	for( i=0; i < (n_cells+1) && !done; i++ ){
485	>	for( j=0; j < (n_cells+1) && !done; j++ ){
486
487	+	if( i < n_cells ){
488
489	<	if( simnfo->n_SRI ){
490	<	Exclude::createArray(simnfo->n_SRI);
491	<	the_excludes = new Exclude*[simnfo->n_SRI];
492	<	simnfo->globalExcludes = new int;
493	<	simnfo->n_exclude = tot_SRI;
494	<	}
343	<	else{
344	<
345	<	Exclude::createArray( 1 );
346	<	the_excludes = new Exclude*;
347	<	the_excludes[0] = new Exclude(0);
348	<	the_excludes[0]->setPair( 0,0 );
349	<	simnfo->globalExcludes = new int;
350	<	simnfo->globalExcludes[0] = 0;
351	<	simnfo->n_exclude = 0;
352	<	}
489	>	if( j < n_cells ){
490	>	start_ndx = n_cells;
491	>	}
492	>	else start_ndx = 0;
493	>	}
494	>	else start_ndx = 0;
495
496	<	// set the arrays into the SimInfo object
496	>	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
497
498	<	simnfo->atoms = the_atoms;
499	<	simnfo->nGlobalExcludes = 0;
500	<	simnfo->excludes = the_excludes;
498	>	makeElement( i * cellx,
499	>	j * celly,
500	>	k * cellz );
501	>	done = ( current_mol >= tot_nmol );
502
503	+	if( !done && n_per_extra > 1 ){
504	+	makeElement( i * cellx + 0.5 * cellx,
505	+	j * celly + 0.5 * celly,
506	+	k * cellz );
507	+	done = ( current_mol >= tot_nmol );
508	+	}
509
510	<	// get some of the tricky things that may still be in the globals
510	>	if( !done && n_per_extra > 2){
511	>	makeElement( i * cellx,
512	>	j * celly + 0.5 * celly,
513	>	k * cellz + 0.5 * cellz );
514	>	done = ( current_mol >= tot_nmol );
515	>	}
516
517	<
518	<	if( the_globals->haveBox() ){
519	<	simnfo->box_x = the_globals->getBox();
520	<	simnfo->box_y = the_globals->getBox();
521	<	simnfo->box_z = the_globals->getBox();
517	>	if( !done && n_per_extra > 3){
518	>	makeElement( i * cellx + 0.5 * cellx,
519	>	j * celly,
520	>	k * cellz + 0.5 * cellz );
521	>	done = ( current_mol >= tot_nmol );
522	>	}
523	>	}
524	>	}
525	>	}
526		}
369	–	else if( the_globals->haveDensity() ){
527
528	<	double vol;
529	<	vol = (double)tot_nmol / the_globals->getDensity();
373	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
374	<	simnfo->box_y = simnfo->box_x;
375	<	simnfo->box_z = simnfo->box_x;
528	>	for( i=0; i<info[0].n_atoms; i++ ){
529	>	info[0].atoms[i]->setVel( vel );
530		}
531	<	else{
378	<	if( !the_globals->haveBoxX() ){
379	<	sprintf( painCave.errMsg,
380	<	"SimSetup error, no periodic BoxX size given.\n" );
381	<	painCave.isFatal = 1;
382	<	simError();
383	<	}
384	<	simnfo->box_x = the_globals->getBoxX();
531	>	}
532
533	<	if( !the_globals->haveBoxY() ){
387	<	sprintf( painCave.errMsg,
388	<	"SimSetup error, no periodic BoxY size given.\n" );
389	<	painCave.isFatal = 1;
390	<	simError();
391	<	}
392	<	simnfo->box_y = the_globals->getBoxY();
533	>	void SimSetup::makeElement( double x, double y, double z ){
534
535	<	if( !the_globals->haveBoxZ() ){
535	>	int k;
536	>	AtomStamp* current_atom;
537	>	DirectionalAtom* dAtom;
538	>	double rotMat[3][3];
539	>	double pos[3];
540	>
541	>	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
542	>
543	>	current_atom = comp_stamps[current_comp]->getAtom( k );
544	>	if( !current_atom->havePosition() ){
545		sprintf( painCave.errMsg,
546	<	"SimSetup error, no periodic BoxZ size given.\n" );
546	>	"SimSetup:initFromBass error.\n"
547	>	"\tComponent %s, atom %s does not have a position specified.\n"
548	>	"\tThe initialization routine is unable to give a start"
549	>	" position.\n",
550	>	comp_stamps[current_comp]->getID(),
551	>	current_atom->getType() );
552		painCave.isFatal = 1;
553		simError();
554		}
555	<	simnfo->box_z = the_globals->getBoxZ();
556	<	}
555	>
556	>	pos[0] = x + current_atom->getPosX();
557	>	pos[1] = y + current_atom->getPosY();
558	>	pos[2] = z + current_atom->getPosZ();
559	>
560	>	info[0].atoms[current_atom_ndx]->setPos( pos );
561
562	<	#ifdef IS_MPI
404	<	strcpy( checkPointMsg, "Box size set up" );
405	<	MPIcheckPoint();
406	<	#endif // is_mpi
562	>	if( info[0].atoms[current_atom_ndx]->isDirectional() ){
563
564	+	dAtom = (DirectionalAtom *)info[0].atoms[current_atom_ndx];
565
566	<	// initialize the arrays
566	>	rotMat[0][0] = 1.0;
567	>	rotMat[0][1] = 0.0;
568	>	rotMat[0][2] = 0.0;
569
570	<	the_ff->setSimInfo( simnfo );
570	>	rotMat[1][0] = 0.0;
571	>	rotMat[1][1] = 1.0;
572	>	rotMat[1][2] = 0.0;
573
574	<	makeMolecules();
575	<	simnfo->identArray = new int[simnfo->n_atoms];
576	<	for(i=0; i<simnfo->n_atoms; i++){
416	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
417	<	}
418	<
419	<	if (the_globals->getUseRF() ) {
420	<	simnfo->useReactionField = 1;
421	<
422	<	if( !the_globals->haveECR() ){
423	<	sprintf( painCave.errMsg,
424	<	"SimSetup Warning: using default value of 1/2 the smallest "
425	<	"box length for the electrostaticCutoffRadius.\n"
426	<	"I hope you have a very fast processor!\n");
427	<	painCave.isFatal = 0;
428	<	simError();
429	<	double smallest;
430	<	smallest = simnfo->box_x;
431	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
432	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
433	<	simnfo->ecr = 0.5 * smallest;
434	<	} else {
435	<	simnfo->ecr        = the_globals->getECR();
436	<	}
574	>	rotMat[2][0] = 0.0;
575	>	rotMat[2][1] = 0.0;
576	>	rotMat[2][2] = 1.0;
577
578	<	if( !the_globals->haveEST() ){
439	<	sprintf( painCave.errMsg,
440	<	"SimSetup Warning: using default value of 0.05 * the "
441	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
442	<	);
443	<	painCave.isFatal = 0;
444	<	simError();
445	<	simnfo->est = 0.05 * simnfo->ecr;
446	<	} else {
447	<	simnfo->est        = the_globals->getEST();
578	>	dAtom->setA( rotMat );
579		}
449	–
450	–	if(!the_globals->haveDielectric() ){
451	–	sprintf( painCave.errMsg,
452	–	"SimSetup Error: You are trying to use Reaction Field without"
453	–	"setting a dielectric constant!\n"
454	–	);
455	–	painCave.isFatal = 1;
456	–	simError();
457	–	}
458	–	simnfo->dielectric = the_globals->getDielectric();
459	–	} else {
460	–	if (simnfo->n_dipoles) {
461	–
462	–	if( !the_globals->haveECR() ){
463	–	sprintf( painCave.errMsg,
464	–	"SimSetup Warning: using default value of 1/2 the smallest"
465	–	"box length for the electrostaticCutoffRadius.\n"
466	–	"I hope you have a very fast processor!\n");
467	–	painCave.isFatal = 0;
468	–	simError();
469	–	double smallest;
470	–	smallest = simnfo->box_x;
471	–	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
472	–	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
473	–	simnfo->ecr = 0.5 * smallest;
474	–	} else {
475	–	simnfo->ecr        = the_globals->getECR();
476	–	}
477	–
478	–	if( !the_globals->haveEST() ){
479	–	sprintf( painCave.errMsg,
480	–	"SimSetup Warning: using default value of 5% of the"
481	–	"electrostaticCutoffRadius for the "
482	–	"electrostaticSkinThickness\n"
483	–	);
484	–	painCave.isFatal = 0;
485	–	simError();
486	–	simnfo->est = 0.05 * simnfo->ecr;
487	–	} else {
488	–	simnfo->est        = the_globals->getEST();
489	–	}
490	–	}
491	–	}
580
581	<	#ifdef IS_MPI
582	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
495	<	MPIcheckPoint();
496	<	#endif // is_mpi
581	>	current_atom_ndx++;
582	>	}
583
584	<	if( the_globals->haveInitialConfig() ){
585	<
500	<	InitializeFromFile* fileInit;
501	<	#ifdef IS_MPI // is_mpi
502	<	if( worldRank == 0 ){
503	<	#endif //is_mpi
504	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
505	<	#ifdef IS_MPI
506	<	}else fileInit = new InitializeFromFile( NULL );
507	<	#endif
508	<	fileInit->read_xyz( simnfo ); // default velocities on
584	>	current_mol++;
585	>	current_comp_mol++;
586
587	<	delete fileInit;
511	<	}
512	<	else{
587	>	if( current_comp_mol >= components_nmol[current_comp] ){
588
589	<	#ifdef IS_MPI
590	<
591	<	// no init from bass
589	>	current_comp_mol = 0;
590	>	current_comp++;
591	>	}
592	>	}
593	>
594	>
595	>	void SimSetup::gatherInfo( void ){
596	>	int i,j,k;
597	>
598	>	ensembleCase = -1;
599	>	ffCase = -1;
600	>
601	>	// set the easy ones first
602	>
603	>	for( i=0; i<nInfo; i++){
604	>	info[i].target_temp = globals->getTargetTemp();
605	>	info[i].dt = globals->getDt();
606	>	info[i].run_time = globals->getRunTime();
607	>	}
608	>	n_components = globals->getNComponents();
609	>
610	>
611	>	// get the forceField
612	>
613	>	strcpy( force_field, globals->getForceField() );
614	>
615	>	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
616	>	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
617	>	else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM;
618	>	else{
619	>	sprintf( painCave.errMsg,
620	>	"SimSetup Error. Unrecognized force field -> %s\n",
621	>	force_field );
622	>	painCave.isFatal = 1;
623	>	simError();
624	>	}
625	>
626	>	// get the ensemble
627	>
628	>	strcpy( ensemble, globals->getEnsemble() );
629	>
630	>	if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
631	>	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
632	>	else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
633	>	ensembleCase = NPTi_ENS;
634	>	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
635	>	else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
636	>	else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
637	>	else{
638	>	sprintf( painCave.errMsg,
639	>	"SimSetup Warning. Unrecognized Ensemble -> %s, "
640	>	"reverting to NVE for this simulation.\n",
641	>	ensemble );
642	>	painCave.isFatal = 0;
643	>	simError();
644	>	strcpy( ensemble, "NVE" );
645	>	ensembleCase = NVE_ENS;
646	>	}
647
648	<	sprintf( painCave.errMsg,
649	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
650	<	painCave.isFatal;
651	<	simError();
648	>	for(i=0; i<nInfo; i++){
649	>
650	>	strcpy( info[i].ensemble, ensemble );
651	>
652	>	// get the mixing rule
653	>
654	>	strcpy( info[i].mixingRule, globals->getMixingRule() );
655	>	info[i].usePBC = globals->getPBC();
656	>	}
657
658	<	#else
658	>	// get the components and calculate the tot_nMol and indvidual n_mol
659	>
660	>	the_components = globals->getComponents();
661	>	components_nmol = new int[n_components];
662
525	–	initFromBass();
663
664	+	if( !globals->haveNMol() ){
665	+	// we don't have the total number of molecules, so we assume it is
666	+	// given in each component
667
668	<	#endif
669	<	}
668	>	tot_nmol = 0;
669	>	for( i=0; i<n_components; i++ ){
670
671	<	#ifdef IS_MPI
672	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
673	<	MPIcheckPoint();
674	<	#endif // is_mpi
671	>	if( !the_components[i]->haveNMol() ){
672	>	// we have a problem
673	>	sprintf( painCave.errMsg,
674	>	"SimSetup Error. No global NMol or component NMol"
675	>	" given. Cannot calculate the number of atoms.\n" );
676	>	painCave.isFatal = 1;
677	>	simError();
678	>	}
679
680	+	tot_nmol += the_components[i]->getNMol();
681	+	components_nmol[i] = the_components[i]->getNMol();
682	+	}
683	+	}
684	+	else{
685	+	sprintf( painCave.errMsg,
686	+	"SimSetup error.\n"
687	+	"\tSorry, the ability to specify total"
688	+	" nMols and then give molfractions in the components\n"
689	+	"\tis not currently supported."
690	+	" Please give nMol in the components.\n" );
691	+	painCave.isFatal = 1;
692	+	simError();
693	+	}
694
695	<
538	<
695	>	// set the status, sample, and thermal kick times
696
697	+	for(i=0; i<nInfo; i++){
698
699	<
700	<	#ifdef IS_MPI
701	<	if( worldRank == 0 ){
702	<	#endif // is_mpi
545	<
546	<	if( the_globals->haveFinalConfig() ){
547	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
699	>	if( globals->haveSampleTime() ){
700	>	info[i].sampleTime = globals->getSampleTime();
701	>	info[i].statusTime = info[i].sampleTime;
702	>	info[i].thermalTime = info[i].sampleTime;
703		}
704		else{
705	<	strcpy( simnfo->finalName, inFileName );
706	<	char* endTest;
707	<	int nameLength = strlen( simnfo->finalName );
553	<	endTest = &(simnfo->finalName[nameLength - 5]);
554	<	if( !strcmp( endTest, ".bass" ) ){
555	<	strcpy( endTest, ".eor" );
556	<	}
557	<	else if( !strcmp( endTest, ".BASS" ) ){
558	<	strcpy( endTest, ".eor" );
559	<	}
560	<	else{
561	<	endTest = &(simnfo->finalName[nameLength - 4]);
562	<	if( !strcmp( endTest, ".bss" ) ){
563	<	strcpy( endTest, ".eor" );
564	<	}
565	<	else if( !strcmp( endTest, ".mdl" ) ){
566	<	strcpy( endTest, ".eor" );
567	<	}
568	<	else{
569	<	strcat( simnfo->finalName, ".eor" );
570	<	}
571	<	}
705	>	info[i].sampleTime = globals->getRunTime();
706	>	info[i].statusTime = info[i].sampleTime;
707	>	info[i].thermalTime = info[i].sampleTime;
708		}
709
710	<	// make the sample and status out names
710	>	if( globals->haveStatusTime() ){
711	>	info[i].statusTime = globals->getStatusTime();
712	>	}
713
714	<	strcpy( simnfo->sampleName, inFileName );
715	<	char* endTest;
578	<	int nameLength = strlen( simnfo->sampleName );
579	<	endTest = &(simnfo->sampleName[nameLength - 5]);
580	<	if( !strcmp( endTest, ".bass" ) ){
581	<	strcpy( endTest, ".dump" );
714	>	if( globals->haveThermalTime() ){
715	>	info[i].thermalTime = globals->getThermalTime();
716		}
717	<	else if( !strcmp( endTest, ".BASS" ) ){
718	<	strcpy( endTest, ".dump" );
717	>
718	>	// check for the temperature set flag
719	>
720	>	if( globals->haveTempSet() ) info[i].setTemp = globals->getTempSet();
721	>
722	>	// get some of the tricky things that may still be in the globals
723	>
724	>	double boxVector[3];
725	>	if( globals->haveBox() ){
726	>	boxVector[0] = globals->getBox();
727	>	boxVector[1] = globals->getBox();
728	>	boxVector[2] = globals->getBox();
729	>
730	>	info[i].setBox( boxVector );
731		}
732	+	else if( globals->haveDensity() ){
733	+
734	+	double vol;
735	+	vol = (double)tot_nmol / globals->getDensity();
736	+	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
737	+	boxVector[1] = boxVector[0];
738	+	boxVector[2] = boxVector[0];
739	+
740	+	info[i].setBox( boxVector );
741	+	}
742		else{
743	<	endTest = &(simnfo->sampleName[nameLength - 4]);
744	<	if( !strcmp( endTest, ".bss" ) ){
745	<	strcpy( endTest, ".dump" );
743	>	if( !globals->haveBoxX() ){
744	>	sprintf( painCave.errMsg,
745	>	"SimSetup error, no periodic BoxX size given.\n" );
746	>	painCave.isFatal = 1;
747	>	simError();
748		}
749	<	else if( !strcmp( endTest, ".mdl" ) ){
750	<	strcpy( endTest, ".dump" );
749	>	boxVector[0] = globals->getBoxX();
750	>
751	>	if( !globals->haveBoxY() ){
752	>	sprintf( painCave.errMsg,
753	>	"SimSetup error, no periodic BoxY size given.\n" );
754	>	painCave.isFatal = 1;
755	>	simError();
756		}
757	<	else{
758	<	strcat( simnfo->sampleName, ".dump" );
757	>	boxVector[1] = globals->getBoxY();
758	>
759	>	if( !globals->haveBoxZ() ){
760	>	sprintf( painCave.errMsg,
761	>	"SimSetup error, no periodic BoxZ size given.\n" );
762	>	painCave.isFatal = 1;
763	>	simError();
764		}
765	+	boxVector[2] = globals->getBoxZ();
766	+
767	+	info[i].setBox( boxVector );
768		}
769	+
770	+	}
771
599	–	strcpy( simnfo->statusName, inFileName );
600	–	nameLength = strlen( simnfo->statusName );
601	–	endTest = &(simnfo->statusName[nameLength - 5]);
602	–	if( !strcmp( endTest, ".bass" ) ){
603	–	strcpy( endTest, ".stat" );
604	–	}
605	–	else if( !strcmp( endTest, ".BASS" ) ){
606	–	strcpy( endTest, ".stat" );
607	–	}
608	–	else{
609	–	endTest = &(simnfo->statusName[nameLength - 4]);
610	–	if( !strcmp( endTest, ".bss" ) ){
611	–	strcpy( endTest, ".stat" );
612	–	}
613	–	else if( !strcmp( endTest, ".mdl" ) ){
614	–	strcpy( endTest, ".stat" );
615	–	}
616	–	else{
617	–	strcat( simnfo->statusName, ".stat" );
618	–	}
619	–	}
620	–
772		#ifdef IS_MPI
773	<	}
773	>	strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" );
774	>	MPIcheckPoint();
775		#endif // is_mpi
624	–
625	–	// set the status, sample, and themal kick times
626	–
627	–	if( the_globals->haveSampleTime() ){
628	–	simnfo->sampleTime = the_globals->getSampleTime();
629	–	simnfo->statusTime = simnfo->sampleTime;
630	–	simnfo->thermalTime = simnfo->sampleTime;
631	–	}
632	–	else{
633	–	simnfo->sampleTime = the_globals->getRunTime();
634	–	simnfo->statusTime = simnfo->sampleTime;
635	–	simnfo->thermalTime = simnfo->sampleTime;
636	–	}
776
777	<	if( the_globals->haveStatusTime() ){
639	<	simnfo->statusTime = the_globals->getStatusTime();
640	<	}
777	>	}
778
642	–	if( the_globals->haveThermalTime() ){
643	–	simnfo->thermalTime = the_globals->getThermalTime();
644	–	}
779
780	<	// check for the temperature set flag
780	>	void SimSetup::finalInfoCheck( void ){
781	>	int index;
782	>	int usesDipoles;
783	>	int i;
784
785	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
785	>	for(i=0; i<nInfo; i++){
786	>	// check electrostatic parameters
787	>
788	>	index = 0;
789	>	usesDipoles = 0;
790	>	while( (index < info[i].n_atoms) && !usesDipoles ){
791	>	usesDipoles = (info[i].atoms[index])->hasDipole();
792	>	index++;
793	>	}
794	>
795	>	#ifdef IS_MPI
796	>	int myUse = usesDipoles;
797	>	MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD );
798	>	#endif //is_mpi
799	>
800	>	double theEcr, theEst;
801	>
802	>	if (globals->getUseRF() ) {
803	>	info[i].useReactionField = 1;
804	>
805	>	if( !globals->haveECR() ){
806	>	sprintf( painCave.errMsg,
807	>	"SimSetup Warning: using default value of 1/2 the smallest "
808	>	"box length for the electrostaticCutoffRadius.\n"
809	>	"I hope you have a very fast processor!\n");
810	>	painCave.isFatal = 0;
811	>	simError();
812	>	double smallest;
813	>	smallest = info[i].boxL[0];
814	>	if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1];
815	>	if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2];
816	>	theEcr = 0.5 * smallest;
817	>	} else {
818	>	theEcr = globals->getECR();
819	>	}
820	>
821	>	if( !globals->haveEST() ){
822	>	sprintf( painCave.errMsg,
823	>	"SimSetup Warning: using default value of 0.05 * the "
824	>	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
825	>	);
826	>	painCave.isFatal = 0;
827	>	simError();
828	>	theEst = 0.05 * theEcr;
829	>	} else {
830	>	theEst= globals->getEST();
831	>	}
832	>
833	>	info[i].setEcr( theEcr, theEst );
834	>
835	>	if(!globals->haveDielectric() ){
836	>	sprintf( painCave.errMsg,
837	>	"SimSetup Error: You are trying to use Reaction Field without"
838	>	"setting a dielectric constant!\n"
839	>	);
840	>	painCave.isFatal = 1;
841	>	simError();
842	>	}
843	>	info[i].dielectric = globals->getDielectric();
844	>	}
845	>	else {
846	>	if (usesDipoles) {
847	>
848	>	if( !globals->haveECR() ){
849	>	sprintf( painCave.errMsg,
850	>	"SimSetup Warning: using default value of 1/2 the smallest "
851	>	"box length for the electrostaticCutoffRadius.\n"
852	>	"I hope you have a very fast processor!\n");
853	>	painCave.isFatal = 0;
854	>	simError();
855	>	double smallest;
856	>	smallest = info[i].boxL[0];
857	>	if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1];
858	>	if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2];
859	>	theEcr = 0.5 * smallest;
860	>	} else {
861	>	theEcr = globals->getECR();
862	>	}
863	>
864	>	if( !globals->haveEST() ){
865	>	sprintf( painCave.errMsg,
866	>	"SimSetup Warning: using default value of 0.05 * the "
867	>	"electrostaticCutoffRadius for the "
868	>	"electrostaticSkinThickness\n"
869	>	);
870	>	painCave.isFatal = 0;
871	>	simError();
872	>	theEst = 0.05 * theEcr;
873	>	} else {
874	>	theEst= globals->getEST();
875	>	}
876	>
877	>	info[i].setEcr( theEcr, theEst );
878	>	}
879	>	}
880	>	}
881
882	+	#ifdef IS_MPI
883	+	strcpy( checkPointMsg, "post processing checks out" );
884	+	MPIcheckPoint();
885	+	#endif // is_mpi
886
887	<	//   // make the longe range forces and the integrator
887	>	}
888
889	<	//   new AllLong( simnfo );
889	>	void SimSetup::initSystemCoords( void ){
890	>	int i;
891	>
892	>	char* inName;
893
655	–	if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff );
656	–	if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
894
895	<
659	<
660	<	// initialize the Fortran
895	>	(info[0].getConfiguration())->createArrays( info[0].n_atoms );
896
897	<	simnfo->refreshSim();
897	>	for(i=0; i<info[0].n_atoms; i++) info[0].atoms[i]->setCoords();
898
899	<	if( !strcmp( simnfo->mixingRule, "standard") ){
900	<	the_ff->initForceField( LB_MIXING_RULE );
899	>	if( globals->haveInitialConfig() ){
900	>
901	>	InitializeFromFile* fileInit;
902	>	#ifdef IS_MPI // is_mpi
903	>	if( worldRank == 0 ){
904	>	#endif //is_mpi
905	>	inName = globals->getInitialConfig();
906	>	fileInit = new InitializeFromFile( inName );
907	>	#ifdef IS_MPI
908	>	}else fileInit = new InitializeFromFile( NULL );
909	>	#endif
910	>	fileInit->readInit( info ); // default velocities on
911	>
912	>	delete fileInit;
913		}
667	–	else if( !strcmp( simnfo->mixingRule, "explicit") ){
668	–	the_ff->initForceField( EXPLICIT_MIXING_RULE );
669	–	}
914		else{
915	+
916	+	#ifdef IS_MPI
917	+
918	+	// no init from bass
919	+
920		sprintf( painCave.errMsg,
921	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
922	<	simnfo->mixingRule );
674	<	painCave.isFatal = 1;
921	>	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
922	>	painCave.isFatal;
923		simError();
924	+
925	+	#else
926	+
927	+	initFromBass();
928	+
929	+
930	+	#endif
931		}
932	<
678	<
932	>
933		#ifdef IS_MPI
934	<	strcpy( checkPointMsg,
681	<	"Successfully intialized the mixingRule for Fortran." );
934	>	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
935		MPIcheckPoint();
936		#endif // is_mpi
937	+
938		}
939
940
941	<	void SimSetup::makeMolecules( void ){
688	<
689	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
690	<	molInit info;
691	<	DirectionalAtom* dAtom;
692	<	LinkedAssign* extras;
693	<	LinkedAssign* current_extra;
694	<	AtomStamp* currentAtom;
695	<	BondStamp* currentBond;
696	<	BendStamp* currentBend;
697	<	TorsionStamp* currentTorsion;
698	<
699	<	bond_pair* theBonds;
700	<	bend_set* theBends;
701	<	torsion_set* theTorsions;
702	<
941	>	void SimSetup::makeOutNames( void ){
942
943	<	//init the forceField paramters
943	>	int k;
944
706	–	the_ff->readParams();
707	–
945
946	<	// init the atoms
946	>	for(k=0; k<nInfo; k++){
947
948	<	double ux, uy, uz, u, uSqr;
949	<
950	<	atomOffset = 0;
714	<	excludeOffset = 0;
715	<	for(i=0; i<simnfo->n_mol; i++){
716	<
717	<	stampID = the_molecules[i].getStampID();
718	<
719	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
720	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
721	<	info.nBends    = comp_stamps[stampID]->getNBends();
722	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
723	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
724	<
725	<	info.myAtoms = &the_atoms[atomOffset];
726	<	info.myExcludes = &the_excludes[excludeOffset];
727	<	info.myBonds = new Bond*[info.nBonds];
728	<	info.myBends = new Bend*[info.nBends];
729	<	info.myTorsions = new Torsion*[info.nTorsions];
730	<
731	<	theBonds = new bond_pair[info.nBonds];
732	<	theBends = new bend_set[info.nBends];
733	<	theTorsions = new torsion_set[info.nTorsions];
734	<
735	<	// make the Atoms
736	<
737	<	for(j=0; j<info.nAtoms; j++){
948	>	#ifdef IS_MPI
949	>	if( worldRank == 0 ){
950	>	#endif // is_mpi
951
952	<	currentAtom = comp_stamps[stampID]->getAtom( j );
953	<	if( currentAtom->haveOrientation() ){
741	<
742	<	dAtom = new DirectionalAtom(j + atomOffset);
743	<	simnfo->n_oriented++;
744	<	info.myAtoms[j] = dAtom;
745	<
746	<	ux = currentAtom->getOrntX();
747	<	uy = currentAtom->getOrntY();
748	<	uz = currentAtom->getOrntZ();
749	<
750	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
751	<
752	<	u = sqrt( uSqr );
753	<	ux = ux / u;
754	<	uy = uy / u;
755	<	uz = uz / u;
756	<
757	<	dAtom->setSUx( ux );
758	<	dAtom->setSUy( uy );
759	<	dAtom->setSUz( uz );
952	>	if( globals->haveFinalConfig() ){
953	>	strcpy( info[k].finalName, globals->getFinalConfig() );
954		}
955		else{
956	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
956	>	strcpy( info[k].finalName, inFileName );
957	>	char* endTest;
958	>	int nameLength = strlen( info[k].finalName );
959	>	endTest = &(info[k].finalName[nameLength - 5]);
960	>	if( !strcmp( endTest, ".bass" ) ){
961	>	strcpy( endTest, ".eor" );
962	>	}
963	>	else if( !strcmp( endTest, ".BASS" ) ){
964	>	strcpy( endTest, ".eor" );
965	>	}
966	>	else{
967	>	endTest = &(info[k].finalName[nameLength - 4]);
968	>	if( !strcmp( endTest, ".bss" ) ){
969	>	strcpy( endTest, ".eor" );
970	>	}
971	>	else if( !strcmp( endTest, ".mdl" ) ){
972	>	strcpy( endTest, ".eor" );
973	>	}
974	>	else{
975	>	strcat( info[k].finalName, ".eor" );
976	>	}
977	>	}
978		}
764	–	info.myAtoms[j]->setType( currentAtom->getType() );
765	–
766	–	#ifdef IS_MPI
979
980	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
980	>	// make the sample and status out names
981
982	<	#endif // is_mpi
983	<	}
984	<
985	<	// make the bonds
986	<	for(j=0; j<info.nBonds; j++){
987	<
776	<	currentBond = comp_stamps[stampID]->getBond( j );
777	<	theBonds[j].a = currentBond->getA() + atomOffset;
778	<	theBonds[j].b = currentBond->getB() + atomOffset;
779	<
780	<	exI = theBonds[i].a;
781	<	exJ = theBonds[i].b;
782	<
783	<	// exclude_I must always be the smaller of the pair
784	<	if( exI > exJ ){
785	<	tempEx = exI;
786	<	exI = exJ;
787	<	exJ = tempEx;
982	>	strcpy( info[k].sampleName, inFileName );
983	>	char* endTest;
984	>	int nameLength = strlen( info[k].sampleName );
985	>	endTest = &(info[k].sampleName[nameLength - 5]);
986	>	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;
993	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
994	<
995	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
796	<	#else  // isn't MPI
797	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
798	<	#endif  //is_mpi
799	<	}
800	<	excludeOffset += info.nBonds;
801	<
802	<	//make the bends
803	<	for(j=0; j<info.nBends; j++){
804	<
805	<	currentBend = comp_stamps[stampID]->getBend( j );
806	<	theBends[j].a = currentBend->getA() + atomOffset;
807	<	theBends[j].b = currentBend->getB() + atomOffset;
808	<	theBends[j].c = currentBend->getC() + atomOffset;
809	<
810	<	if( currentBend->haveExtras() ){
811	<
812	<	extras = currentBend->getExtras();
813	<	current_extra = extras;
814	<
815	<	while( current_extra != NULL ){
816	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
817	<
818	<	switch( current_extra->getType() ){
819	<
820	<	case 0:
821	<	theBends[j].ghost =
822	<	current_extra->getInt() + atomOffset;
823	<	theBends[j].isGhost = 1;
824	<	break;
825	<
826	<	case 1:
827	<	theBends[j].ghost =
828	<	(int)current_extra->getDouble() + atomOffset;
829	<	theBends[j].isGhost = 1;
830	<	break;
831	<
832	<	default:
833	<	sprintf( painCave.errMsg,
834	<	"SimSetup Error: ghostVectorSource was neiter a "
835	<	"double nor an int.\n"
836	<	"-->Bend[%d] in %s\n",
837	<	j, comp_stamps[stampID]->getID() );
838	<	painCave.isFatal = 1;
839	<	simError();
840	<	}
841	<	}
842	<
843	<	else{
844	<
845	<	sprintf( painCave.errMsg,
846	<	"SimSetup Error: unhandled bend assignment:\n"
847	<	"    -->%s in Bend[%d] in %s\n",
848	<	current_extra->getlhs(),
849	<	j, comp_stamps[stampID]->getID() );
850	<	painCave.isFatal = 1;
851	<	simError();
852	<	}
853	<
854	<	current_extra = current_extra->getNext();
989	>	else if( !strcmp( endTest, ".BASS" ) ){
990	>	strcpy( endTest, ".dump" );
991	>	}
992	>	else{
993	>	endTest = &(info[k].sampleName[nameLength - 4]);
994	>	if( !strcmp( endTest, ".bss" ) ){
995	>	strcpy( endTest, ".dump" );
996		}
997	+	else if( !strcmp( endTest, ".mdl" ) ){
998	+	strcpy( endTest, ".dump" );
999	+	}
1000	+	else{
1001	+	strcat( info[k].sampleName, ".dump" );
1002	+	}
1003		}
1004	<
1005	<	if( !theBends[j].isGhost ){
1006	<
1007	<	exI = theBends[j].a;
1008	<	exJ = theBends[j].c;
1004	>
1005	>	strcpy( info[k].statusName, inFileName );
1006	>	nameLength = strlen( info[k].statusName );
1007	>	endTest = &(info[k].statusName[nameLength - 5]);
1008	>	if( !strcmp( endTest, ".bass" ) ){
1009	>	strcpy( endTest, ".stat" );
1010		}
1011	+	else if( !strcmp( endTest, ".BASS" ) ){
1012	+	strcpy( endTest, ".stat" );
1013	+	}
1014		else{
1015	<
1016	<	exI = theBends[j].a;
1017	<	exJ = theBends[j].b;
1015	>	endTest = &(info[k].statusName[nameLength - 4]);
1016	>	if( !strcmp( endTest, ".bss" ) ){
1017	>	strcpy( endTest, ".stat" );
1018	>	}
1019	>	else if( !strcmp( endTest, ".mdl" ) ){
1020	>	strcpy( endTest, ".stat" );
1021	>	}
1022	>	else{
1023	>	strcat( info[k].statusName, ".stat" );
1024	>	}
1025		}
1026
869	–	// exclude_I must always be the smaller of the pair
870	–	if( exI > exJ ){
871	–	tempEx = exI;
872	–	exI = exJ;
873	–	exJ = tempEx;
874	–	}
1027		#ifdef IS_MPI
876	–	tempEx = exI;
877	–	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
878	–	tempEx = exJ;
879	–	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
880	–
881	–	the_excludes[j+excludeOffset]->setPair( exI, exJ );
882	–	#else  // isn't MPI
883	–	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
884	–	#endif  //is_mpi
1028		}
1029	<	excludeOffset += info.nBends;
887	<
888	<	for(j=0; j<info.nTorsions; j++){
889	<
890	<	currentTorsion = comp_stamps[stampID]->getTorsion( j );
891	<	theTorsions[j].a = currentTorsion->getA() + atomOffset;
892	<	theTorsions[j].b = currentTorsion->getB() + atomOffset;
893	<	theTorsions[j].c = currentTorsion->getC() + atomOffset;
894	<	theTorsions[j].d = currentTorsion->getD() + atomOffset;
895	<
896	<	exI = theTorsions[j].a;
897	<	exJ = theTorsions[j].d;
898	<
899	<	// exclude_I must always be the smaller of the pair
900	<	if( exI > exJ ){
901	<	tempEx = exI;
902	<	exI = exJ;
903	<	exJ = tempEx;
904	<	}
905	<	#ifdef IS_MPI
906	<	tempEx = exI;
907	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
908	<	tempEx = exJ;
909	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
910	<
911	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
912	<	#else  // isn't MPI
913	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
914	<	#endif  //is_mpi
915	<	}
916	<	excludeOffset += info.nTorsions;
917	<
918	<
919	<	// send the arrays off to the forceField for init.
920	<
921	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
922	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
923	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
924	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
925	<
926	<
927	<	the_molecules[i].initialize( info );
928	<	atomOffset += info.nAtoms;
929	<	delete[] theBonds;
930	<	delete[] theBends;
931	<	delete[] theTorsions;
1029	>	#endif // is_mpi
1030		}
933	–
934	–	// clean up the forcefield
935	–	the_ff->calcRcut();
936	–	the_ff->cleanMe();
1031		}
1032
939	–	void SimSetup::initFromBass( void ){
1033
1034	<	int i, j, k;
1035	<	int n_cells;
1036	<	double cellx, celly, cellz;
1037	<	double temp1, temp2, temp3;
1038	<	int n_per_extra;
946	<	int n_extra;
947	<	int have_extra, done;
1034	>	void SimSetup::sysObjectsCreation( void ){
1035	>
1036	>	int i,k;
1037	>
1038	>	// create the forceField
1039
1040	<	temp1 = (double)tot_nmol / 4.0;
950	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
951	<	temp3 = ceil( temp2 );
1040	>	createFF();
1041
1042	<	have_extra =0;
954	<	if( temp2 < temp3 ){ // we have a non-complete lattice
955	<	have_extra =1;
1042	>	// extract componentList
1043
1044	<	n_cells = (int)temp3 - 1;
958	<	cellx = simnfo->box_x / temp3;
959	<	celly = simnfo->box_y / temp3;
960	<	cellz = simnfo->box_z / temp3;
961	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
962	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
963	<	n_per_extra = (int)ceil( temp1 );
1044	>	compList();
1045
1046	<	if( n_per_extra > 4){
966	<	sprintf( painCave.errMsg,
967	<	"SimSetup error. There has been an error in constructing"
968	<	" the non-complete lattice.\n" );
969	<	painCave.isFatal = 1;
970	<	simError();
971	<	}
972	<	}
973	<	else{
974	<	n_cells = (int)temp3;
975	<	cellx = simnfo->box_x / temp3;
976	<	celly = simnfo->box_y / temp3;
977	<	cellz = simnfo->box_z / temp3;
978	<	}
1046	>	// calc the number of atoms, bond, bends, and torsions
1047
1048	<	current_mol = 0;
981	<	current_comp_mol = 0;
982	<	current_comp = 0;
983	<	current_atom_ndx = 0;
1048	>	calcSysValues();
1049
1050	<	for( i=0; i < n_cells ; i++ ){
1051	<	for( j=0; j < n_cells; j++ ){
1052	<	for( k=0; k < n_cells; k++ ){
1050	>	#ifdef IS_MPI
1051	>	// divide the molecules among the processors
1052	>
1053	>	mpiMolDivide();
1054	>	#endif //is_mpi
1055	>
1056	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1057	>
1058	>	makeSysArrays();
1059
1060	<	makeElement( i * cellx,
1061	<	j * celly,
1062	<	k * cellz );
1063	<
1064	<	makeElement( i * cellx + 0.5 * cellx,
1065	<	j * celly + 0.5 * celly,
1066	<	k * cellz );
1067	<
997	<	makeElement( i * cellx,
998	<	j * celly + 0.5 * celly,
999	<	k * cellz + 0.5 * cellz );
1000	<
1001	<	makeElement( i * cellx + 0.5 * cellx,
1002	<	j * celly,
1003	<	k * cellz + 0.5 * cellz );
1004	<	}
1060	>	// make and initialize the molecules (all but atomic coordinates)
1061	>
1062	>	makeMolecules();
1063	>
1064	>	for(k=0; k<nInfo; k++){
1065	>	info[k].identArray = new int[info[k].n_atoms];
1066	>	for(i=0; i<info[k].n_atoms; i++){
1067	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1068		}
1069		}
1070	+	}
1071
1008	–	if( have_extra ){
1009	–	done = 0;
1072
1073	<	int start_ndx;
1012	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1013	<	for( j=0; j < (n_cells+1) && !done; j++ ){
1073	>	void SimSetup::createFF( void ){
1074
1075	<	if( i < n_cells ){
1075	>	switch( ffCase ){
1076
1077	<	if( j < n_cells ){
1078	<	start_ndx = n_cells;
1079	<	}
1020	<	else start_ndx = 0;
1021	<	}
1022	<	else start_ndx = 0;
1077	>	case FF_DUFF:
1078	>	the_ff = new DUFF();
1079	>	break;
1080
1081	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
1081	>	case FF_LJ:
1082	>	the_ff = new LJFF();
1083	>	break;
1084
1085	<	makeElement( i * cellx,
1086	<	j * celly,
1087	<	k * cellz );
1029	<	done = ( current_mol >= tot_nmol );
1085	>	case FF_EAM:
1086	>	the_ff = new EAM_FF();
1087	>	break;
1088
1089	<	if( !done && n_per_extra > 1 ){
1090	<	makeElement( i * cellx + 0.5 * cellx,
1091	<	j * celly + 0.5 * celly,
1092	<	k * cellz );
1093	<	done = ( current_mol >= tot_nmol );
1094	<	}
1089	>	default:
1090	>	sprintf( painCave.errMsg,
1091	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1092	>	painCave.isFatal = 1;
1093	>	simError();
1094	>	}
1095
1096	<	if( !done && n_per_extra > 2){
1097	<	makeElement( i * cellx,
1098	<	j * celly + 0.5 * celly,
1099	<	k * cellz + 0.5 * cellz );
1042	<	done = ( current_mol >= tot_nmol );
1043	<	}
1096	>	#ifdef IS_MPI
1097	>	strcpy( checkPointMsg, "ForceField creation successful" );
1098	>	MPIcheckPoint();
1099	>	#endif // is_mpi
1100
1101	<	if( !done && n_per_extra > 3){
1102	<	makeElement( i * cellx + 0.5 * cellx,
1103	<	j * celly,
1104	<	k * cellz + 0.5 * cellz );
1105	<	done = ( current_mol >= tot_nmol );
1106	<	}
1107	<	}
1101	>	}
1102	>
1103	>
1104	>	void SimSetup::compList( void ){
1105	>
1106	>	int i;
1107	>	char* id;
1108	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1109	>	LinkedMolStamp* currentStamp = NULL;
1110	>	comp_stamps = new MoleculeStamp*[n_components];
1111	>
1112	>	// make an array of molecule stamps that match the components used.
1113	>	// also extract the used stamps out into a separate linked list
1114	>
1115	>	for(i=0; i<nInfo; i++){
1116	>	info[i].nComponents = n_components;
1117	>	info[i].componentsNmol = components_nmol;
1118	>	info[i].compStamps = comp_stamps;
1119	>	info[i].headStamp = headStamp;
1120	>	}
1121	>
1122	>
1123	>	for( i=0; i<n_components; i++ ){
1124	>
1125	>	id = the_components[i]->getType();
1126	>	comp_stamps[i] = NULL;
1127	>
1128	>	// check to make sure the component isn't already in the list
1129	>
1130	>	comp_stamps[i] = headStamp->match( id );
1131	>	if( comp_stamps[i] == NULL ){
1132	>
1133	>	// extract the component from the list;
1134	>
1135	>	currentStamp = stamps->extractMolStamp( id );
1136	>	if( currentStamp == NULL ){
1137	>	sprintf( painCave.errMsg,
1138	>	"SimSetup error: Component \"%s\" was not found in the "
1139	>	"list of declared molecules\n",
1140	>	id );
1141	>	painCave.isFatal = 1;
1142	>	simError();
1143		}
1144	+
1145	+	headStamp->add( currentStamp );
1146	+	comp_stamps[i] = headStamp->match( id );
1147		}
1148		}
1149
1150	+	#ifdef IS_MPI
1151	+	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
1152	+	MPIcheckPoint();
1153	+	#endif // is_mpi
1154
1155	<	for( i=0; i<simnfo->n_atoms; i++ ){
1156	<	simnfo->atoms[i]->set_vx( 0.0 );
1157	<	simnfo->atoms[i]->set_vy( 0.0 );
1158	<	simnfo->atoms[i]->set_vz( 0.0 );
1155	>
1156	>	}
1157	>
1158	>	void SimSetup::calcSysValues( void ){
1159	>	int i, j, k;
1160	>
1161	>	int *molMembershipArray;
1162	>
1163	>	tot_atoms = 0;
1164	>	tot_bonds = 0;
1165	>	tot_bends = 0;
1166	>	tot_torsions = 0;
1167	>	for( i=0; i<n_components; i++ ){
1168	>
1169	>	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
1170	>	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
1171	>	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
1172	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1173		}
1174	+
1175	+	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1176	+	molMembershipArray = new int[tot_atoms];
1177	+
1178	+	for(i=0; i<nInfo; i++){
1179	+	info[i].n_atoms = tot_atoms;
1180	+	info[i].n_bonds = tot_bonds;
1181	+	info[i].n_bends = tot_bends;
1182	+	info[i].n_torsions = tot_torsions;
1183	+	info[i].n_SRI = tot_SRI;
1184	+	info[i].n_mol = tot_nmol;
1185	+
1186	+	info[i].molMembershipArray = molMembershipArray;
1187	+	}
1188		}
1189
1190	<	void SimSetup::makeElement( double x, double y, double z ){
1190	>	#ifdef IS_MPI
1191
1192	<	int k;
1193	<	AtomStamp* current_atom;
1194	<	DirectionalAtom* dAtom;
1195	<	double rotMat[3][3];
1192	>	void SimSetup::mpiMolDivide( void ){
1193	>
1194	>	int i, j, k;
1195	>	int localMol, allMol;
1196	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1197
1198	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
1198	>	mpiSim = new mpiSimulation( info );
1199	>
1200	>	globalIndex = mpiSim->divideLabor();
1201
1202	<	current_atom = comp_stamps[current_comp]->getAtom( k );
1203	<	if( !current_atom->havePosition() ){
1204	<	sprintf( painCave.errMsg,
1205	<	"SimSetup:initFromBass error.\n"
1206	<	"\tComponent %s, atom %s does not have a position specified.\n"
1207	<	"\tThe initialization routine is unable to give a start"
1208	<	" position.\n",
1209	<	comp_stamps[current_comp]->getID(),
1210	<	current_atom->getType() );
1211	<	painCave.isFatal = 1;
1212	<	simError();
1202	>	// set up the local variables
1203	>
1204	>	mol2proc = mpiSim->getMolToProcMap();
1205	>	molCompType = mpiSim->getMolComponentType();
1206	>
1207	>	allMol = 0;
1208	>	localMol = 0;
1209	>	local_atoms = 0;
1210	>	local_bonds = 0;
1211	>	local_bends = 0;
1212	>	local_torsions = 0;
1213	>	globalAtomIndex = 0;
1214	>
1215	>
1216	>	for( i=0; i<n_components; i++ ){
1217	>
1218	>	for( j=0; j<components_nmol[i]; j++ ){
1219	>
1220	>	if( mol2proc[allMol] == worldRank ){
1221	>
1222	>	local_atoms +=    comp_stamps[i]->getNAtoms();
1223	>	local_bonds +=    comp_stamps[i]->getNBonds();
1224	>	local_bends +=    comp_stamps[i]->getNBends();
1225	>	local_torsions += comp_stamps[i]->getNTorsions();
1226	>	localMol++;
1227	>	}
1228	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1229	>	info[0].molMembershipArray[globalAtomIndex] = allMol;
1230	>	globalAtomIndex++;
1231	>	}
1232	>
1233	>	allMol++;
1234		}
1235	+	}
1236	+	local_SRI = local_bonds + local_bends + local_torsions;
1237	+
1238	+	info[0].n_atoms = mpiSim->getMyNlocal();
1239	+
1240	+	if( local_atoms != info[0].n_atoms ){
1241	+	sprintf( painCave.errMsg,
1242	+	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1243	+	" localAtom (%d) are not equal.\n",
1244	+	info[0].n_atoms,
1245	+	local_atoms );
1246	+	painCave.isFatal = 1;
1247	+	simError();
1248	+	}
1249
1250	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
1251	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
1252	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
1250	>	info[0].n_bonds = local_bonds;
1251	>	info[0].n_bends = local_bends;
1252	>	info[0].n_torsions = local_torsions;
1253	>	info[0].n_SRI = local_SRI;
1254	>	info[0].n_mol = localMol;
1255
1256	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
1256	>	strcpy( checkPointMsg, "Passed nlocal consistency check." );
1257	>	MPIcheckPoint();
1258	>	}
1259	>
1260	>	#endif // is_mpi
1261
1092	–	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
1262
1263	<	rotMat[0][0] = 1.0;
1264	<	rotMat[0][1] = 0.0;
1096	<	rotMat[0][2] = 0.0;
1263	>	void SimSetup::makeSysArrays( void ){
1264	>	int i, j, k, l;
1265
1266	<	rotMat[1][0] = 0.0;
1267	<	rotMat[1][1] = 1.0;
1268	<	rotMat[1][2] = 0.0;
1266	>	Atom** the_atoms;
1267	>	Molecule* the_molecules;
1268	>	Exclude** the_excludes;
1269
1270	<	rotMat[2][0] = 0.0;
1271	<	rotMat[2][1] = 0.0;
1272	<	rotMat[2][2] = 1.0;
1270	>
1271	>	for(l=0; l<nInfo; l++){
1272	>
1273	>	// create the atom and short range interaction arrays
1274	>
1275	>	the_atoms = new Atom*[info[l].n_atoms];
1276	>	the_molecules = new Molecule[info[l].n_mol];
1277	>	int molIndex;
1278
1279	<	dAtom->setA( rotMat );
1279	>	// initialize the molecule's stampID's
1280	>
1281	>	#ifdef IS_MPI
1282	>
1283	>
1284	>	molIndex = 0;
1285	>	for(i=0; i<mpiSim->getTotNmol(); i++){
1286	>
1287	>	if(mol2proc[i] == worldRank ){
1288	>	the_molecules[molIndex].setStampID( molCompType[i] );
1289	>	the_molecules[molIndex].setMyIndex( molIndex );
1290	>	the_molecules[molIndex].setGlobalIndex( i );
1291	>	molIndex++;
1292	>	}
1293		}
1294	+
1295	+	#else // is_mpi
1296	+
1297	+	molIndex = 0;
1298	+	globalAtomIndex = 0;
1299	+	for(i=0; i<n_components; i++){
1300	+	for(j=0; j<components_nmol[i]; j++ ){
1301	+	the_molecules[molIndex].setStampID( i );
1302	+	the_molecules[molIndex].setMyIndex( molIndex );
1303	+	the_molecules[molIndex].setGlobalIndex( molIndex );
1304	+	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1305	+	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1306	+	globalAtomIndex++;
1307	+	}
1308	+	molIndex++;
1309	+	}
1310	+	}
1311	+
1312	+
1313	+	#endif // is_mpi
1314
1315	<	current_atom_ndx++;
1315	>
1316	>	if( info[l].n_SRI ){
1317	>
1318	>	Exclude::createArray(info[l].n_SRI);
1319	>	the_excludes = new Exclude*[info[l].n_SRI];
1320	>	for( int ex=0; ex<info[l].n_SRI; ex++){
1321	>	the_excludes[ex] = new Exclude(ex);
1322	>	}
1323	>	info[l].globalExcludes = new int;
1324	>	info[l].n_exclude = info[l].n_SRI;
1325	>	}
1326	>	else{
1327	>
1328	>	Exclude::createArray( 1 );
1329	>	the_excludes = new Exclude*;
1330	>	the_excludes[0] = new Exclude(0);
1331	>	the_excludes[0]->setPair( 0,0 );
1332	>	info[l].globalExcludes = new int;
1333	>	info[l].globalExcludes[0] = 0;
1334	>	info[l].n_exclude = 0;
1335	>	}
1336	>
1337	>	// set the arrays into the SimInfo object
1338	>
1339	>	info[l].atoms = the_atoms;
1340	>	info[l].molecules = the_molecules;
1341	>	info[l].nGlobalExcludes = 0;
1342	>	info[l].excludes = the_excludes;
1343	>
1344	>	the_ff->setSimInfo( info );
1345	>
1346		}
1347	+	}
1348
1349	<	current_mol++;
1113	<	current_comp_mol++;
1349	>	void SimSetup::makeIntegrator( void ){
1350
1351	<	if( current_comp_mol >= components_nmol[current_comp] ){
1351	>	int k;
1352
1353	<	current_comp_mol = 0;
1354	<	current_comp++;
1353	>	NVT<RealIntegrator>*  myNVT = NULL;
1354	>	NPTi<RealIntegrator>* myNPTi = NULL;
1355	>	NPTf<RealIntegrator>* myNPTf = NULL;
1356	>	NPTim<RealIntegrator>* myNPTim = NULL;
1357	>	NPTfm<RealIntegrator>* myNPTfm = NULL;
1358	>
1359	>	for(k=0; k<nInfo; k++){
1360	>
1361	>	switch( ensembleCase ){
1362	>
1363	>	case NVE_ENS:
1364	>	if (globals->haveZconstraints()){
1365	>	setupZConstraint(info[k]);
1366	>	new ZConstraint<NVE<RealIntegrator> >( &(info[k]), the_ff );
1367	>	}
1368	>
1369	>	else
1370	>	new NVE<RealIntegrator>( &(info[k]), the_ff );
1371	>	break;
1372	>
1373	>	case NVT_ENS:
1374	>	if (globals->haveZconstraints()){
1375	>	setupZConstraint(info[k]);
1376	>	myNVT = new ZConstraint<NVT<RealIntegrator> >( &(info[k]), the_ff );
1377	>	}
1378	>	else
1379	>	myNVT = new NVT<RealIntegrator>( &(info[k]), the_ff );
1380	>
1381	>	myNVT->setTargetTemp(globals->getTargetTemp());
1382	>
1383	>	if (globals->haveTauThermostat())
1384	>	myNVT->setTauThermostat(globals->getTauThermostat());
1385	>
1386	>	else {
1387	>	sprintf( painCave.errMsg,
1388	>	"SimSetup error: If you use the NVT\n"
1389	>	"    ensemble, you must set tauThermostat.\n");
1390	>	painCave.isFatal = 1;
1391	>	simError();
1392	>	}
1393	>	break;
1394	>
1395	>	case NPTi_ENS:
1396	>	if (globals->haveZconstraints()){
1397	>	setupZConstraint(info[k]);
1398	>	myNPTi = new ZConstraint<NPTi<RealIntegrator> >( &(info[k]), the_ff );
1399	>	}
1400	>	else
1401	>	myNPTi = new NPTi<RealIntegrator>( &(info[k]), the_ff );
1402	>
1403	>	myNPTi->setTargetTemp( globals->getTargetTemp() );
1404	>
1405	>	if (globals->haveTargetPressure())
1406	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1407	>	else {
1408	>	sprintf( painCave.errMsg,
1409	>	"SimSetup error: If you use a constant pressure\n"
1410	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1411	>	painCave.isFatal = 1;
1412	>	simError();
1413	>	}
1414	>
1415	>	if( globals->haveTauThermostat() )
1416	>	myNPTi->setTauThermostat( globals->getTauThermostat() );
1417	>	else{
1418	>	sprintf( painCave.errMsg,
1419	>	"SimSetup error: If you use an NPT\n"
1420	>	"    ensemble, you must set tauThermostat.\n");
1421	>	painCave.isFatal = 1;
1422	>	simError();
1423	>	}
1424	>
1425	>	if( globals->haveTauBarostat() )
1426	>	myNPTi->setTauBarostat( globals->getTauBarostat() );
1427	>	else{
1428	>	sprintf( painCave.errMsg,
1429	>	"SimSetup error: If you use an NPT\n"
1430	>	"    ensemble, you must set tauBarostat.\n");
1431	>	painCave.isFatal = 1;
1432	>	simError();
1433	>	}
1434	>	break;
1435	>
1436	>	case NPTf_ENS:
1437	>	if (globals->haveZconstraints()){
1438	>	setupZConstraint(info[k]);
1439	>	myNPTf = new ZConstraint<NPTf<RealIntegrator> >( &(info[k]), the_ff );
1440	>	}
1441	>	else
1442	>	myNPTf = new NPTf<RealIntegrator>( &(info[k]), the_ff );
1443	>
1444	>	myNPTf->setTargetTemp( globals->getTargetTemp());
1445	>
1446	>	if (globals->haveTargetPressure())
1447	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1448	>	else {
1449	>	sprintf( painCave.errMsg,
1450	>	"SimSetup error: If you use a constant pressure\n"
1451	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1452	>	painCave.isFatal = 1;
1453	>	simError();
1454	>	}
1455	>
1456	>	if( globals->haveTauThermostat() )
1457	>	myNPTf->setTauThermostat( globals->getTauThermostat() );
1458	>	else{
1459	>	sprintf( painCave.errMsg,
1460	>	"SimSetup error: If you use an NPT\n"
1461	>	"    ensemble, you must set tauThermostat.\n");
1462	>	painCave.isFatal = 1;
1463	>	simError();
1464	>	}
1465	>
1466	>	if( globals->haveTauBarostat() )
1467	>	myNPTf->setTauBarostat( globals->getTauBarostat() );
1468	>	else{
1469	>	sprintf( painCave.errMsg,
1470	>	"SimSetup error: If you use an NPT\n"
1471	>	"    ensemble, you must set tauBarostat.\n");
1472	>	painCave.isFatal = 1;
1473	>	simError();
1474	>	}
1475	>	break;
1476	>
1477	>	case NPTim_ENS:
1478	>	if (globals->haveZconstraints()){
1479	>	setupZConstraint(info[k]);
1480	>	myNPTim = new ZConstraint<NPTim<RealIntegrator> >( &(info[k]), the_ff );
1481	>	}
1482	>	else
1483	>	myNPTim = new NPTim<RealIntegrator>( &(info[k]), the_ff );
1484	>
1485	>	myNPTim->setTargetTemp( globals->getTargetTemp());
1486	>
1487	>	if (globals->haveTargetPressure())
1488	>	myNPTim->setTargetPressure(globals->getTargetPressure());
1489	>	else {
1490	>	sprintf( painCave.errMsg,
1491	>	"SimSetup error: If you use a constant pressure\n"
1492	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1493	>	painCave.isFatal = 1;
1494	>	simError();
1495	>	}
1496	>
1497	>	if( globals->haveTauThermostat() )
1498	>	myNPTim->setTauThermostat( globals->getTauThermostat() );
1499	>	else{
1500	>	sprintf( painCave.errMsg,
1501	>	"SimSetup error: If you use an NPT\n"
1502	>	"    ensemble, you must set tauThermostat.\n");
1503	>	painCave.isFatal = 1;
1504	>	simError();
1505	>	}
1506	>
1507	>	if( globals->haveTauBarostat() )
1508	>	myNPTim->setTauBarostat( globals->getTauBarostat() );
1509	>	else{
1510	>	sprintf( painCave.errMsg,
1511	>	"SimSetup error: If you use an NPT\n"
1512	>	"    ensemble, you must set tauBarostat.\n");
1513	>	painCave.isFatal = 1;
1514	>	simError();
1515	>	}
1516	>	break;
1517	>
1518	>	case NPTfm_ENS:
1519	>	if (globals->haveZconstraints()){
1520	>	setupZConstraint(info[k]);
1521	>	myNPTfm = new ZConstraint<NPTfm<RealIntegrator> >( &(info[k]), the_ff );
1522	>	}
1523	>	else
1524	>	myNPTfm = new NPTfm<RealIntegrator>( &(info[k]), the_ff );
1525	>
1526	>	myNPTfm->setTargetTemp( globals->getTargetTemp());
1527	>
1528	>	if (globals->haveTargetPressure())
1529	>	myNPTfm->setTargetPressure(globals->getTargetPressure());
1530	>	else {
1531	>	sprintf( painCave.errMsg,
1532	>	"SimSetup error: If you use a constant pressure\n"
1533	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1534	>	painCave.isFatal = 1;
1535	>	simError();
1536	>	}
1537	>
1538	>	if( globals->haveTauThermostat() )
1539	>	myNPTfm->setTauThermostat( globals->getTauThermostat() );
1540	>	else{
1541	>	sprintf( painCave.errMsg,
1542	>	"SimSetup error: If you use an NPT\n"
1543	>	"    ensemble, you must set tauThermostat.\n");
1544	>	painCave.isFatal = 1;
1545	>	simError();
1546	>	}
1547	>
1548	>	if( globals->haveTauBarostat() )
1549	>	myNPTfm->setTauBarostat( globals->getTauBarostat() );
1550	>	else{
1551	>	sprintf( painCave.errMsg,
1552	>	"SimSetup error: If you use an NPT\n"
1553	>	"    ensemble, you must set tauBarostat.\n");
1554	>	painCave.isFatal = 1;
1555	>	simError();
1556	>	}
1557	>	break;
1558	>
1559	>	default:
1560	>	sprintf( painCave.errMsg,
1561	>	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1562	>	painCave.isFatal = 1;
1563	>	simError();
1564	>	}
1565		}
1566		}
1567	+
1568	+	void SimSetup::initFortran( void ){
1569	+
1570	+	info[0].refreshSim();
1571	+
1572	+	if( !strcmp( info[0].mixingRule, "standard") ){
1573	+	the_ff->initForceField( LB_MIXING_RULE );
1574	+	}
1575	+	else if( !strcmp( info[0].mixingRule, "explicit") ){
1576	+	the_ff->initForceField( EXPLICIT_MIXING_RULE );
1577	+	}
1578	+	else{
1579	+	sprintf( painCave.errMsg,
1580	+	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
1581	+	info[0].mixingRule );
1582	+	painCave.isFatal = 1;
1583	+	simError();
1584	+	}
1585	+
1586	+
1587	+	#ifdef IS_MPI
1588	+	strcpy( checkPointMsg,
1589	+	"Successfully intialized the mixingRule for Fortran." );
1590	+	MPIcheckPoint();
1591	+	#endif // is_mpi
1592	+
1593	+	}
1594	+
1595	+	void SimSetup::setupZConstraint(SimInfo& theInfo)
1596	+	{
1597	+	int nZConstraints;
1598	+	ZconStamp** zconStamp;
1599	+
1600	+	if(globals->haveZconstraintTime()){
1601	+
1602	+	//add sample time of z-constraint  into SimInfo's property list
1603	+	DoubleData* zconsTimeProp = new DoubleData();
1604	+	zconsTimeProp->setID(ZCONSTIME_ID);
1605	+	zconsTimeProp->setData(globals->getZconsTime());
1606	+	theInfo.addProperty(zconsTimeProp);
1607	+	}
1608	+	else{
1609	+	sprintf( painCave.errMsg,
1610	+	"ZConstraint error: If you use an ZConstraint\n"
1611	+	" , you must set sample time.\n");
1612	+	painCave.isFatal = 1;
1613	+	simError();
1614	+	}
1615	+
1616	+	//
1617	+	nZConstraints = globals->getNzConstraints();
1618	+	zconStamp = globals->getZconStamp();
1619	+	ZConsParaItem tempParaItem;
1620	+
1621	+	ZConsParaData* zconsParaData = new ZConsParaData();
1622	+	zconsParaData->setID(ZCONSPARADATA_ID);
1623	+
1624	+	for(int i = 0; i < nZConstraints; i++){
1625	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1626	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1627	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1628	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1629	+
1630	+	zconsParaData->addItem(tempParaItem);
1631	+	}
1632	+
1633	+	//sort the parameters by index of molecules
1634	+	zconsParaData->sortByIndex();
1635	+
1636	+	//push data into siminfo, therefore, we can retrieve later
1637	+	theInfo.addProperty(zconsParaData);
1638	+
1639	+	//push zconsTol into siminfo, if user does not specify
1640	+	//value for zconsTol, a default value will be used
1641	+	DoubleData* zconsTol = new DoubleData();
1642	+	zconsTol->setID(ZCONSTOL_ID);
1643	+	if(globals->haveZconsTol()){
1644	+	zconsTol->setData(globals->getZconsTol());
1645	+	}
1646	+	else{
1647	+	double defaultZConsTol = 1E-6;
1648	+	sprintf( painCave.errMsg,
1649	+	"ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n"
1650	+	" , default value %f is used.\n", defaultZConsTol);
1651	+	painCave.isFatal = 0;
1652	+	simError();
1653	+
1654	+	zconsTol->setData(defaultZConsTol);
1655	+	}
1656	+	theInfo.addProperty(zconsTol);
1657	+
1658	+	//Determine the name of ouput file and add it into SimInfo's property list
1659	+	//Be careful, do not use inFileName, since it is a pointer which
1660	+	//point to a string at master node, and slave nodes do not contain that string
1661	+
1662	+	string zconsOutput(theInfo.finalName);
1663	+
1664	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1665	+
1666	+	StringData* zconsFilename = new StringData();
1667	+	zconsFilename->setID(ZCONSFILENAME_ID);
1668	+	zconsFilename->setData(zconsOutput);
1669	+
1670	+	theInfo.addProperty(zconsFilename);
1671	+	}

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