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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 469 by mmeineke, Mon Apr 7 20:06:31 2003 UTC vs.
Revision 693 by tim, Wed Aug 13 19:21:53 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 | SimSetup::SimSetup(){
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 | void SimSetup::parseFile( char* fileName ){
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::createSim( 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	<	ExtendedSystem* the_extendedsystem;
70	<	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;
73	<	the_stamps = stamps;
74	<	the_globals = globals;
101	>	gatherInfo();
102
103	<	// set the easy ones first
77	<	simnfo->target_temp = the_globals->getTargetTemp();
78	<	simnfo->dt = the_globals->getDt();
79	<	simnfo->run_time = the_globals->getRunTime();
103	>	// creation of complex system objects
104
105	<	// get the ones we know are there, yet still may need some work.
82	<	n_components = the_globals->getNComponents();
83	<	strcpy( force_field, the_globals->getForceField() );
105	>	sysObjectsCreation();
106
107	<	// get the ensemble and set up an extended system if we need it:
86	<	strcpy( ensemble, the_globals->getEnsemble() );
87	<	if( !strcasecmp( ensemble, "NPT" ) ) {
88	<	the_extendedsystem = new ExtendedSystem( simnfo );
89	<	the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
90	<	the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
91	<	} else if ( !strcasecmp( ensemble, "NVT") ) {
92	<	the_extendedsystem = new ExtendedSystem( simnfo );
93	<	the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
94	<	} else if ( !strcasecmp( ensemble, "NVE") ) {
95	<	} else {
96	<	sprintf( painCave.errMsg,
97	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
98	<	"reverting to NVE for this simulation.\n",
99	<	ensemble );
100	<	painCave.isFatal = 0;
101	<	simError();
102	<	strcpy( ensemble, "NVE" );
103	<	}
104	<	strcpy( simnfo->ensemble, ensemble );
107	>	// check on the post processing info
108
109	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
107	<	simnfo->usePBC = the_globals->getPBC();
108	<
109	<	int usesDipoles = 0;
110	<	if( !strcmp( force_field, "TraPPE_Ex" ) ){
111	<	the_ff = new TraPPE_ExFF();
112	<	usesDipoles = 1;
113	<	}
114	<	else if( !strcasecmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
115	<	else{
116	<	sprintf( painCave.errMsg,
117	<	"SimSetup Error. Unrecognized force field -> %s\n",
118	<	force_field );
119	<	painCave.isFatal = 1;
120	<	simError();
121	<	}
109	>	finalInfoCheck();
110
111	<	#ifdef IS_MPI
124	<	strcpy( checkPointMsg, "ForceField creation successful" );
125	<	MPIcheckPoint();
126	<	#endif // is_mpi
111	>	// initialize the system coordinates
112
113	+	if( !isInfoArray ) initSystemCoords();
114	+
115	+	// make the output filenames
116	+
117	+	makeOutNames();
118	+
119	+	// make the integrator
120
121	+	makeIntegrator();
122	+
123	+	#ifdef IS_MPI
124	+	mpiSim->mpiRefresh();
125	+	#endif
126
127	<	// get the components and calculate the tot_nMol and indvidual n_mol
131	<	the_components = the_globals->getComponents();
132	<	components_nmol = new int[n_components];
133	<	comp_stamps = new MoleculeStamp*[n_components];
127	>	// initialize the Fortran
128
129	<	if( !the_globals->haveNMol() ){
136	<	// we don't have the total number of molecules, so we assume it is
137	<	// given in each component
129	>	initFortran();
130
139	–	tot_nmol = 0;
140	–	for( i=0; i<n_components; i++ ){
131
142	–	if( !the_components[i]->haveNMol() ){
143	–	// we have a problem
144	–	sprintf( painCave.errMsg,
145	–	"SimSetup Error. No global NMol or component NMol"
146	–	" given. Cannot calculate the number of atoms.\n" );
147	–	painCave.isFatal = 1;
148	–	simError();
149	–	}
132
133	<	tot_nmol += the_components[i]->getNMol();
134	<	components_nmol[i] = the_components[i]->getNMol();
135	<	}
136	<	}
137	<	else{
138	<	sprintf( painCave.errMsg,
139	<	"SimSetup error.\n"
140	<	"\tSorry, the ability to specify total"
141	<	" nMols and then give molfractions in the components\n"
142	<	"\tis not currently supported."
143	<	" Please give nMol in the components.\n" );
144	<	painCave.isFatal = 1;
145	<	simError();
133	>	}
134	>
135	>
136	>	void SimSetup::makeMolecules( void ){
137	>
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	>	bond_pair* theBonds;
150	>	bend_set* theBends;
151	>	torsion_set* theTorsions;
152	>
153	>
154	>	//init the forceField paramters
155	>
156	>	the_ff->readParams();
157	>
158	>
159	>	// init the atoms
160	>
161	>	double ux, uy, uz, u, uSqr;
162	>
163	>	for(k=0; k<nInfo; k++){
164
165	+	the_ff->setSimInfo( &(info[k]) );
166	+
167	+	atomOffset = 0;
168	+	excludeOffset = 0;
169	+	for(i=0; i<info[k].n_mol; i++){
170
171	<	//     tot_nmol = the_globals->getNMol();
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	>	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	<	//   //we have the total number of molecules, now we check for molfractions
169	<	//     for( i=0; i<n_components; i++ ){
189	>	// make the Atoms
190
191	<	//       if( !the_components[i]->haveMolFraction() ){
191	>	for(j=0; j<molInfo.nAtoms; j++){
192	>
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
173	–	//  if( !the_components[i]->haveNMol() ){
174	–	//    //we have a problem
175	–	//    std::cerr << "SimSetup error. Neither molFraction nor "
176	–	//              << " nMol was given in component
177	–
178	–	}
179	–
222		#ifdef IS_MPI
223	<	strcpy( checkPointMsg, "Have the number of components" );
224	<	MPIcheckPoint();
223	>
224	>	molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
225	>
226		#endif // is_mpi
227	<
185	<	// make an array of molecule stamps that match the components used.
186	<	// also extract the used stamps out into a separate linked list
187	<
188	<	simnfo->nComponents = n_components;
189	<	simnfo->componentsNmol = components_nmol;
190	<	simnfo->compStamps = comp_stamps;
191	<	simnfo->headStamp = new LinkedMolStamp();
192	<
193	<	char* id;
194	<	LinkedMolStamp* headStamp = simnfo->headStamp;
195	<	LinkedMolStamp* currentStamp = NULL;
196	<	for( i=0; i<n_components; i++ ){
197	<
198	<	id = the_components[i]->getType();
199	<	comp_stamps[i] = NULL;
227	>	}
228
229	<	// check to make sure the component isn't already in the list
230	<
203	<	comp_stamps[i] = headStamp->match( id );
204	<	if( comp_stamps[i] == NULL ){
229	>	// make the bonds
230	>	for(j=0; j<molInfo.nBonds; j++){
231
232	<	// extract the component from the list;
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	<	currentStamp = the_stamps->extractMolStamp( id );
260	<	if( currentStamp == NULL ){
261	<	sprintf( painCave.errMsg,
262	<	"SimSetup error: Component \"%s\" was not found in the "
263	<	"list of declared molecules\n",
264	<	id );
265	<	painCave.isFatal = 1;
266	<	simError();
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	<	headStamp->add( currentStamp );
346	<	comp_stamps[i] = headStamp->match( id );
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		}
393	<
393	>
394		#ifdef IS_MPI
395	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
395	>	sprintf( checkPointMsg, "all molecules initialized succesfully" );
396		MPIcheckPoint();
397		#endif // is_mpi
398
399	+	// clean up the forcefield
400
401	+	the_ff->calcRcut();
402	+	the_ff->cleanMe();
403	+
404	+	}
405
406	+	void SimSetup::initFromBass( void ){
407
408	<	// caclulate the number of atoms, bonds, bends and torsions
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	<	tot_atoms = 0;
417	<	tot_bonds = 0;
418	<	tot_bends = 0;
419	<	tot_torsions = 0;
237	<	for( i=0; i<n_components; i++ ){
238	<
239	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
240	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
241	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
242	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
243	<	}
416	>	double vel[3];
417	>	vel[0] = 0.0;
418	>	vel[1] = 0.0;
419	>	vel[2] = 0.0;
420
421	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
421	>	temp1 = (double)tot_nmol / 4.0;
422	>	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
423	>	temp3 = ceil( temp2 );
424
425	<	simnfo->n_atoms = tot_atoms;
426	<	simnfo->n_bonds = tot_bonds;
427	<	simnfo->n_bends = tot_bends;
250	<	simnfo->n_torsions = tot_torsions;
251	<	simnfo->n_SRI = tot_SRI;
252	<	simnfo->n_mol = tot_nmol;
425	>	have_extra =0;
426	>	if( temp2 < temp3 ){ // we have a non-complete lattice
427	>	have_extra =1;
428
429	<
430	<	#ifdef IS_MPI
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	<	// divide the molecules among processors here.
438	<
439	<	mpiSim = new mpiSimulation( simnfo );
440	<
441	<
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	<	globalIndex = mpiSim->divideLabor();
452	>	current_mol = 0;
453	>	current_comp_mol = 0;
454	>	current_comp = 0;
455	>	current_atom_ndx = 0;
456
457	<	// set up the local variables
458	<
459	<	int localMol, allMol;
268	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
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	<	int* mol2proc = mpiSim->getMolToProcMap();
462	<	int* molCompType = mpiSim->getMolComponentType();
463	<
273	<	allMol = 0;
274	<	localMol = 0;
275	<	local_atoms = 0;
276	<	local_bonds = 0;
277	<	local_bends = 0;
278	<	local_torsions = 0;
279	<	for( i=0; i<n_components; i++ ){
461	>	makeElement( i * cellx,
462	>	j * celly,
463	>	k * cellz );
464
465	<	for( j=0; j<components_nmol[i]; j++ ){
466	<
467	<	if( mol2proc[j] == worldRank ){
468	<
469	<	local_atoms +=    comp_stamps[i]->getNAtoms();
470	<	local_bonds +=    comp_stamps[i]->getNBonds();
471	<	local_bends +=    comp_stamps[i]->getNBends();
472	<	local_torsions += comp_stamps[i]->getNTorsions();
473	<	localMol++;
474	<	}
475	<	allMol++;
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		}
294	–	local_SRI = local_bonds + local_bends + local_torsions;
295	–
479
480	<	simnfo->n_atoms = mpiSim->getMyNlocal();
481	<
299	<	if( local_atoms != simnfo->n_atoms ){
300	<	sprintf( painCave.errMsg,
301	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
302	<	" localAtom (%d) are not equal.\n",
303	<	simnfo->n_atoms,
304	<	local_atoms );
305	<	painCave.isFatal = 1;
306	<	simError();
307	<	}
480	>	if( have_extra ){
481	>	done = 0;
482
483	<	simnfo->n_bonds = local_bonds;
484	<	simnfo->n_bends = local_bends;
485	<	simnfo->n_torsions = local_torsions;
312	<	simnfo->n_SRI = local_SRI;
313	<	simnfo->n_mol = localMol;
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	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
316	<	MPIcheckPoint();
317	<
318	<
319	<	#endif // is_mpi
320	<
487	>	if( i < n_cells ){
488
489	<	// create the atom and short range interaction arrays
489	>	if( j < n_cells ){
490	>	start_ndx = n_cells;
491	>	}
492	>	else start_ndx = 0;
493	>	}
494	>	else start_ndx = 0;
495
496	<	Atom::createArrays(simnfo->n_atoms);
325	<	the_atoms = new Atom*[simnfo->n_atoms];
326	<	the_molecules = new Molecule[simnfo->n_mol];
327	<	int molIndex;
496	>	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
497
498	<	// initialize the molecule's stampID's
498	>	makeElement( i * cellx,
499	>	j * celly,
500	>	k * cellz );
501	>	done = ( current_mol >= tot_nmol );
502
503	<	#ifdef IS_MPI
504	<
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	<	molIndex = 0;
511	<	for(i=0; i<mpiSim->getTotNmol(); i++){
512	<
513	<	if(mol2proc[i] == worldRank ){
514	<	the_molecules[molIndex].setStampID( molCompType[i] );
515	<	the_molecules[molIndex].setMyIndex( molIndex );
516	<	molIndex++;
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	>	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		}
527
528	<	#else // is_mpi
529	<
346	<	molIndex = 0;
347	<	for(i=0; i<n_components; i++){
348	<	for(j=0; j<components_nmol[i]; j++ ){
349	<	the_molecules[molIndex].setStampID( i );
350	<	the_molecules[molIndex].setMyIndex( molIndex );
351	<	molIndex++;
352	<	}
528	>	for( i=0; i<info[0].n_atoms; i++ ){
529	>	info[0].atoms[i]->setVel( vel );
530		}
531	<
531	>	}
532
533	<	#endif // is_mpi
533	>	void SimSetup::makeElement( double x, double y, double z ){
534
535	+	int k;
536	+	AtomStamp* current_atom;
537	+	DirectionalAtom* dAtom;
538	+	double rotMat[3][3];
539	+	double pos[3];
540
541	<	if( simnfo->n_SRI ){
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: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
556	<	Exclude::createArray(simnfo->n_SRI);
557	<	the_excludes = new Exclude*[simnfo->n_SRI];
558	<	for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
364	<	simnfo->globalExcludes = new int;
365	<	simnfo->n_exclude = simnfo->n_SRI;
366	<	}
367	<	else{
556	>	pos[0] = x + current_atom->getPosX();
557	>	pos[1] = y + current_atom->getPosY();
558	>	pos[2] = z + current_atom->getPosZ();
559
560	<	Exclude::createArray( 1 );
370	<	the_excludes = new Exclude*;
371	<	the_excludes[0] = new Exclude(0);
372	<	the_excludes[0]->setPair( 0,0 );
373	<	simnfo->globalExcludes = new int;
374	<	simnfo->globalExcludes[0] = 0;
375	<	simnfo->n_exclude = 0;
376	<	}
560	>	info[0].atoms[current_atom_ndx]->setPos( pos );
561
562	<	// set the arrays into the SimInfo object
562	>	if( info[0].atoms[current_atom_ndx]->isDirectional() ){
563
564	<	simnfo->atoms = the_atoms;
381	<	simnfo->molecules = the_molecules;
382	<	simnfo->nGlobalExcludes = 0;
383	<	simnfo->excludes = the_excludes;
564	>	dAtom = (DirectionalAtom *)info[0].atoms[current_atom_ndx];
565
566	+	rotMat[0][0] = 1.0;
567	+	rotMat[0][1] = 0.0;
568	+	rotMat[0][2] = 0.0;
569
570	<	// get some of the tricky things that may still be in the globals
570	>	rotMat[1][0] = 0.0;
571	>	rotMat[1][1] = 1.0;
572	>	rotMat[1][2] = 0.0;
573
574	<
575	<	if( the_globals->haveBox() ){
576	<	simnfo->box_x = the_globals->getBox();
391	<	simnfo->box_y = the_globals->getBox();
392	<	simnfo->box_z = the_globals->getBox();
393	<	}
394	<	else if( the_globals->haveDensity() ){
574	>	rotMat[2][0] = 0.0;
575	>	rotMat[2][1] = 0.0;
576	>	rotMat[2][2] = 1.0;
577
578	<	double vol;
397	<	vol = (double)tot_nmol / the_globals->getDensity();
398	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
399	<	simnfo->box_y = simnfo->box_x;
400	<	simnfo->box_z = simnfo->box_x;
401	<	}
402	<	else{
403	<	if( !the_globals->haveBoxX() ){
404	<	sprintf( painCave.errMsg,
405	<	"SimSetup error, no periodic BoxX size given.\n" );
406	<	painCave.isFatal = 1;
407	<	simError();
578	>	dAtom->setA( rotMat );
579		}
409	–	simnfo->box_x = the_globals->getBoxX();
580
581	<	if( !the_globals->haveBoxY() ){
582	<	sprintf( painCave.errMsg,
413	<	"SimSetup error, no periodic BoxY size given.\n" );
414	<	painCave.isFatal = 1;
415	<	simError();
416	<	}
417	<	simnfo->box_y = the_globals->getBoxY();
581	>	current_atom_ndx++;
582	>	}
583
584	<	if( !the_globals->haveBoxZ() ){
585	<	sprintf( painCave.errMsg,
586	<	"SimSetup error, no periodic BoxZ size given.\n" );
587	<	painCave.isFatal = 1;
588	<	simError();
589	<	}
590	<	simnfo->box_z = the_globals->getBoxZ();
584	>	current_mol++;
585	>	current_comp_mol++;
586	>
587	>	if( current_comp_mol >= components_nmol[current_comp] ){
588	>
589	>	current_comp_mol = 0;
590	>	current_comp++;
591		}
592	+	}
593
428	–	#ifdef IS_MPI
429	–	strcpy( checkPointMsg, "Box size set up" );
430	–	MPIcheckPoint();
431	–	#endif // is_mpi
594
595	+	void SimSetup::gatherInfo( void ){
596	+	int i,j,k;
597
598	<	// initialize the arrays
598	>	ensembleCase = -1;
599	>	ffCase = -1;
600
601	<	the_ff->setSimInfo( simnfo );
601	>	// set the easy ones first
602
603	<	makeMolecules();
604	<	simnfo->identArray = new int[simnfo->n_atoms];
605	<	for(i=0; i<simnfo->n_atoms; i++){
606	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
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	<
444	<	if (the_globals->getUseRF() ) {
445	<	simnfo->useReactionField = 1;
446	<
447	<	if( !the_globals->haveECR() ){
448	<	sprintf( painCave.errMsg,
449	<	"SimSetup Warning: using default value of 1/2 the smallest "
450	<	"box length for the electrostaticCutoffRadius.\n"
451	<	"I hope you have a very fast processor!\n");
452	<	painCave.isFatal = 0;
453	<	simError();
454	<	double smallest;
455	<	smallest = simnfo->box_x;
456	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
457	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
458	<	simnfo->ecr = 0.5 * smallest;
459	<	} else {
460	<	simnfo->ecr        = the_globals->getECR();
461	<	}
608	>	n_components = globals->getNComponents();
609
610	<	if( !the_globals->haveEST() ){
611	<	sprintf( painCave.errMsg,
465	<	"SimSetup Warning: using default value of 0.05 * the "
466	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
467	<	);
468	<	painCave.isFatal = 0;
469	<	simError();
470	<	simnfo->est = 0.05 * simnfo->ecr;
471	<	} else {
472	<	simnfo->est        = the_globals->getEST();
473	<	}
474	<
475	<	if(!the_globals->haveDielectric() ){
476	<	sprintf( painCave.errMsg,
477	<	"SimSetup Error: You are trying to use Reaction Field without"
478	<	"setting a dielectric constant!\n"
479	<	);
480	<	painCave.isFatal = 1;
481	<	simError();
482	<	}
483	<	simnfo->dielectric = the_globals->getDielectric();
484	<	} else {
485	<	if (usesDipoles) {
486	<
487	<	if( !the_globals->haveECR() ){
488	<	sprintf( painCave.errMsg,
489	<	"SimSetup Warning: using default value of 1/2 the smallest "
490	<	"box length for the electrostaticCutoffRadius.\n"
491	<	"I hope you have a very fast processor!\n");
492	<	painCave.isFatal = 0;
493	<	simError();
494	<	double smallest;
495	<	smallest = simnfo->box_x;
496	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
497	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
498	<	simnfo->ecr = 0.5 * smallest;
499	<	} else {
500	<	simnfo->ecr        = the_globals->getECR();
501	<	}
502	<
503	<	if( !the_globals->haveEST() ){
504	<	sprintf( painCave.errMsg,
505	<	"SimSetup Warning: using default value of 5%% of the "
506	<	"electrostaticCutoffRadius for the "
507	<	"electrostaticSkinThickness\n"
508	<	);
509	<	painCave.isFatal = 0;
510	<	simError();
511	<	simnfo->est = 0.05 * simnfo->ecr;
512	<	} else {
513	<	simnfo->est        = the_globals->getEST();
514	<	}
515	<	}
516	<	}
610	>
611	>	// get the forceField
612
613	<	#ifdef IS_MPI
519	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
520	<	MPIcheckPoint();
521	<	#endif // is_mpi
613	>	strcpy( force_field, globals->getForceField() );
614
615	<	if( the_globals->haveInitialConfig() ){
616	<
617	<	InitializeFromFile* fileInit;
618	<	#ifdef IS_MPI // is_mpi
619	<	if( worldRank == 0 ){
620	<	#endif //is_mpi
621	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
622	<	#ifdef IS_MPI
623	<	}else fileInit = new InitializeFromFile( NULL );
624	<	#endif
533	<	fileInit->read_xyz( simnfo ); // default velocities on
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	<	delete fileInit;
536	<	}
537	<	else{
626	>	// get the ensemble
627
628	<	#ifdef IS_MPI
628	>	strcpy( ensemble, globals->getEnsemble() );
629
630	<	// no init from bass
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
550	–	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	<
563	<
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
570	<
571	<	if( the_globals->haveFinalConfig() ){
572	<	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 );
578	<	endTest = &(simnfo->finalName[nameLength - 5]);
579	<	if( !strcmp( endTest, ".bass" ) ){
580	<	strcpy( endTest, ".eor" );
581	<	}
582	<	else if( !strcmp( endTest, ".BASS" ) ){
583	<	strcpy( endTest, ".eor" );
584	<	}
585	<	else{
586	<	endTest = &(simnfo->finalName[nameLength - 4]);
587	<	if( !strcmp( endTest, ".bss" ) ){
588	<	strcpy( endTest, ".eor" );
589	<	}
590	<	else if( !strcmp( endTest, ".mdl" ) ){
591	<	strcpy( endTest, ".eor" );
592	<	}
593	<	else{
594	<	strcat( simnfo->finalName, ".eor" );
595	<	}
596	<	}
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;
603	<	int nameLength = strlen( simnfo->sampleName );
604	<	endTest = &(simnfo->sampleName[nameLength - 5]);
605	<	if( !strcmp( endTest, ".bass" ) ){
606	<	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" );
746	<	}
747	<	else if( !strcmp( endTest, ".mdl" ) ){
617	<	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{
750	<	strcat( simnfo->sampleName, ".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	<	}
758	<
759	<	strcpy( simnfo->statusName, inFileName );
760	<	nameLength = strlen( simnfo->statusName );
761	<	endTest = &(simnfo->statusName[nameLength - 5]);
762	<	if( !strcmp( endTest, ".bass" ) ){
763	<	strcpy( endTest, ".stat" );
629	<	}
630	<	else if( !strcmp( endTest, ".BASS" ) ){
631	<	strcpy( endTest, ".stat" );
632	<	}
633	<	else{
634	<	endTest = &(simnfo->statusName[nameLength - 4]);
635	<	if( !strcmp( endTest, ".bss" ) ){
636	<	strcpy( endTest, ".stat" );
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	<	else if( !strcmp( endTest, ".mdl" ) ){
766	<	strcpy( endTest, ".stat" );
767	<	}
641	<	else{
642	<	strcat( simnfo->statusName, ".stat" );
643	<	}
765	>	boxVector[2] = globals->getBoxZ();
766	>
767	>	info[i].setBox( boxVector );
768		}
769	+
770	+	}
771
772		#ifdef IS_MPI
773	<	}
773	>	strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" );
774	>	MPIcheckPoint();
775		#endif // is_mpi
649	–
650	–	// set the status, sample, and themal kick times
651	–
652	–	if( the_globals->haveSampleTime() ){
653	–	simnfo->sampleTime = the_globals->getSampleTime();
654	–	simnfo->statusTime = simnfo->sampleTime;
655	–	simnfo->thermalTime = simnfo->sampleTime;
656	–	}
657	–	else{
658	–	simnfo->sampleTime = the_globals->getRunTime();
659	–	simnfo->statusTime = simnfo->sampleTime;
660	–	simnfo->thermalTime = simnfo->sampleTime;
661	–	}
776
777	<	if( the_globals->haveStatusTime() ){
664	<	simnfo->statusTime = the_globals->getStatusTime();
665	<	}
777	>	}
778
667	–	if( the_globals->haveThermalTime() ){
668	–	simnfo->thermalTime = the_globals->getThermalTime();
669	–	}
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
894
895	<	if( !strcmp( force_field, "TraPPE_Ex" ) ){
896	<	new Symplectic(simnfo, the_ff, the_extendedsystem);
897	<	std::cerr << "called new Symplecic\n";
898	<	fprintf( stderr, "called new Symplectic. stderr\n" );
899	<	}
900	<	else if( !strcmp( force_field, "LJ" ) ){
901	<	new Verlet( *simnfo, the_ff, the_extendedsystem );
902	<	std::cerr << "called new Verlet\n";
903	<	fprintf( stderr, "called new Verlet. stderr\n" );
904	<	}
905	<	else {
906	<	std::cerr << "I'm a bug.\n";
907	<	fprintf( stderr, "Ima bug. stderr %s\n", force_field);
694	<	}
895	>	(info[0].getConfiguration())->createArrays( info[0].n_atoms );
896	>
897	>	for(i=0; i<info[0].n_atoms; i++) info[0].atoms[i]->setCoords();
898	>
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	>	double* tempDouble = new double[1000000];
907	>	fileInit = new InitializeFromFile( inName );
908		#ifdef IS_MPI
909	<	mpiSim->mpiRefresh();
909	>	}else fileInit = new InitializeFromFile( NULL );
910		#endif
911	<
912	<	// initialize the Fortran
913	<
701	<
702	<	simnfo->refreshSim();
703	<
704	<	if( !strcmp( simnfo->mixingRule, "standard") ){
705	<	the_ff->initForceField( LB_MIXING_RULE );
911	>	fileInit->readInit( info ); // default velocities on
912	>
913	>	delete fileInit;
914		}
707	–	else if( !strcmp( simnfo->mixingRule, "explicit") ){
708	–	the_ff->initForceField( EXPLICIT_MIXING_RULE );
709	–	}
915		else{
916	+
917	+	#ifdef IS_MPI
918	+
919	+	// no init from bass
920	+
921		sprintf( painCave.errMsg,
922	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
923	<	simnfo->mixingRule );
714	<	painCave.isFatal = 1;
922	>	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
923	>	painCave.isFatal;
924		simError();
925	+
926	+	#else
927	+
928	+	initFromBass();
929	+
930	+
931	+	#endif
932		}
933	<
718	<
933	>
934		#ifdef IS_MPI
935	<	strcpy( checkPointMsg,
721	<	"Successfully intialized the mixingRule for Fortran." );
935	>	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
936		MPIcheckPoint();
937		#endif // is_mpi
938	+
939		}
940
941
942	<	void SimSetup::makeMolecules( void ){
728	<
729	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
730	<	molInit info;
731	<	DirectionalAtom* dAtom;
732	<	LinkedAssign* extras;
733	<	LinkedAssign* current_extra;
734	<	AtomStamp* currentAtom;
735	<	BondStamp* currentBond;
736	<	BendStamp* currentBend;
737	<	TorsionStamp* currentTorsion;
738	<
739	<	bond_pair* theBonds;
740	<	bend_set* theBends;
741	<	torsion_set* theTorsions;
742	<
942	>	void SimSetup::makeOutNames( void ){
943
944	<	//init the forceField paramters
944	>	int k;
945
746	–	the_ff->readParams();
747	–
946
947	<	// init the atoms
947	>	for(k=0; k<nInfo; k++){
948
751	–	double ux, uy, uz, u, uSqr;
752	–
753	–	atomOffset = 0;
754	–	excludeOffset = 0;
755	–	for(i=0; i<simnfo->n_mol; i++){
756	–
757	–	stampID = the_molecules[i].getStampID();
758	–
759	–	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
760	–	info.nBonds    = comp_stamps[stampID]->getNBonds();
761	–	info.nBends    = comp_stamps[stampID]->getNBends();
762	–	info.nTorsions = comp_stamps[stampID]->getNTorsions();
763	–	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
764	–
765	–	info.myAtoms = &the_atoms[atomOffset];
766	–	info.myExcludes = &the_excludes[excludeOffset];
767	–	info.myBonds = new Bond*[info.nBonds];
768	–	info.myBends = new Bend*[info.nBends];
769	–	info.myTorsions = new Torsion*[info.nTorsions];
770	–
771	–	theBonds = new bond_pair[info.nBonds];
772	–	theBends = new bend_set[info.nBends];
773	–	theTorsions = new torsion_set[info.nTorsions];
774	–
775	–	// make the Atoms
776	–
777	–	for(j=0; j<info.nAtoms; j++){
778	–
779	–	currentAtom = comp_stamps[stampID]->getAtom( j );
780	–	if( currentAtom->haveOrientation() ){
781	–
782	–	dAtom = new DirectionalAtom(j + atomOffset);
783	–	simnfo->n_oriented++;
784	–	info.myAtoms[j] = dAtom;
785	–
786	–	ux = currentAtom->getOrntX();
787	–	uy = currentAtom->getOrntY();
788	–	uz = currentAtom->getOrntZ();
789	–
790	–	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
791	–
792	–	u = sqrt( uSqr );
793	–	ux = ux / u;
794	–	uy = uy / u;
795	–	uz = uz / u;
796	–
797	–	dAtom->setSUx( ux );
798	–	dAtom->setSUy( uy );
799	–	dAtom->setSUz( uz );
800	–	}
801	–	else{
802	–	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
803	–	}
804	–	info.myAtoms[j]->setType( currentAtom->getType() );
805	–
949		#ifdef IS_MPI
950	<
808	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
809	<
950	>	if( worldRank == 0 ){
951		#endif // is_mpi
811	–	}
812	–
813	–	// make the bonds
814	–	for(j=0; j<info.nBonds; j++){
952
953	<	currentBond = comp_stamps[stampID]->getBond( j );
954	<	theBonds[j].a = currentBond->getA() + atomOffset;
818	<	theBonds[j].b = currentBond->getB() + atomOffset;
819	<
820	<	exI = theBonds[j].a;
821	<	exJ = theBonds[j].b;
822	<
823	<	// exclude_I must always be the smaller of the pair
824	<	if( exI > exJ ){
825	<	tempEx = exI;
826	<	exI = exJ;
827	<	exJ = tempEx;
953	>	if( globals->haveFinalConfig() ){
954	>	strcpy( info[k].finalName, globals->getFinalConfig() );
955		}
956	<	#ifdef IS_MPI
957	<	tempEx = exI;
958	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
959	<	tempEx = exJ;
960	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
961	<
962	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
963	<	#else  // isn't MPI
964	<
965	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
966	<	#endif  //is_mpi
967	<	}
968	<	excludeOffset += info.nBonds;
969	<
970	<	//make the bends
844	<	for(j=0; j<info.nBends; j++){
845	<
846	<	currentBend = comp_stamps[stampID]->getBend( j );
847	<	theBends[j].a = currentBend->getA() + atomOffset;
848	<	theBends[j].b = currentBend->getB() + atomOffset;
849	<	theBends[j].c = currentBend->getC() + atomOffset;
850	<
851	<	if( currentBend->haveExtras() ){
852	<
853	<	extras = currentBend->getExtras();
854	<	current_extra = extras;
855	<
856	<	while( current_extra != NULL ){
857	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
858	<
859	<	switch( current_extra->getType() ){
860	<
861	<	case 0:
862	<	theBends[j].ghost =
863	<	current_extra->getInt() + atomOffset;
864	<	theBends[j].isGhost = 1;
865	<	break;
866	<
867	<	case 1:
868	<	theBends[j].ghost =
869	<	(int)current_extra->getDouble() + atomOffset;
870	<	theBends[j].isGhost = 1;
871	<	break;
872	<
873	<	default:
874	<	sprintf( painCave.errMsg,
875	<	"SimSetup Error: ghostVectorSource was neither a "
876	<	"double nor an int.\n"
877	<	"-->Bend[%d] in %s\n",
878	<	j, comp_stamps[stampID]->getID() );
879	<	painCave.isFatal = 1;
880	<	simError();
881	<	}
956	>	else{
957	>	strcpy( info[k].finalName, inFileName );
958	>	char* endTest;
959	>	int nameLength = strlen( info[k].finalName );
960	>	endTest = &(info[k].finalName[nameLength - 5]);
961	>	if( !strcmp( endTest, ".bass" ) ){
962	>	strcpy( endTest, ".eor" );
963	>	}
964	>	else if( !strcmp( endTest, ".BASS" ) ){
965	>	strcpy( endTest, ".eor" );
966	>	}
967	>	else{
968	>	endTest = &(info[k].finalName[nameLength - 4]);
969	>	if( !strcmp( endTest, ".bss" ) ){
970	>	strcpy( endTest, ".eor" );
971		}
972	<
972	>	else if( !strcmp( endTest, ".mdl" ) ){
973	>	strcpy( endTest, ".eor" );
974	>	}
975		else{
976	<
886	<	sprintf( painCave.errMsg,
887	<	"SimSetup Error: unhandled bend assignment:\n"
888	<	"    -->%s in Bend[%d] in %s\n",
889	<	current_extra->getlhs(),
890	<	j, comp_stamps[stampID]->getID() );
891	<	painCave.isFatal = 1;
892	<	simError();
976	>	strcat( info[k].finalName, ".eor" );
977		}
894	–
895	–	current_extra = current_extra->getNext();
978		}
979		}
980	<
981	<	if( !theBends[j].isGhost ){
982	<
983	<	exI = theBends[j].a;
984	<	exJ = theBends[j].c;
980	>
981	>	// make the sample and status out names
982	>
983	>	strcpy( info[k].sampleName, inFileName );
984	>	char* endTest;
985	>	int nameLength = strlen( info[k].sampleName );
986	>	endTest = &(info[k].sampleName[nameLength - 5]);
987	>	if( !strcmp( endTest, ".bass" ) ){
988	>	strcpy( endTest, ".dump" );
989		}
990	+	else if( !strcmp( endTest, ".BASS" ) ){
991	+	strcpy( endTest, ".dump" );
992	+	}
993		else{
994	<
995	<	exI = theBends[j].a;
996	<	exJ = theBends[j].b;
994	>	endTest = &(info[k].sampleName[nameLength - 4]);
995	>	if( !strcmp( endTest, ".bss" ) ){
996	>	strcpy( endTest, ".dump" );
997	>	}
998	>	else if( !strcmp( endTest, ".mdl" ) ){
999	>	strcpy( endTest, ".dump" );
1000	>	}
1001	>	else{
1002	>	strcat( info[k].sampleName, ".dump" );
1003	>	}
1004		}
1005
1006	<	// exclude_I must always be the smaller of the pair
1007	<	if( exI > exJ ){
1008	<	tempEx = exI;
1009	<	exI = exJ;
1010	<	exJ = tempEx;
1006	>	strcpy( info[k].statusName, inFileName );
1007	>	nameLength = strlen( info[k].statusName );
1008	>	endTest = &(info[k].statusName[nameLength - 5]);
1009	>	if( !strcmp( endTest, ".bass" ) ){
1010	>	strcpy( endTest, ".stat" );
1011		}
1012	<	#ifdef IS_MPI
1013	<	tempEx = exI;
1014	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
1015	<	tempEx = exJ;
1016	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1012	>	else if( !strcmp( endTest, ".BASS" ) ){
1013	>	strcpy( endTest, ".stat" );
1014	>	}
1015	>	else{
1016	>	endTest = &(info[k].statusName[nameLength - 4]);
1017	>	if( !strcmp( endTest, ".bss" ) ){
1018	>	strcpy( endTest, ".stat" );
1019	>	}
1020	>	else if( !strcmp( endTest, ".mdl" ) ){
1021	>	strcpy( endTest, ".stat" );
1022	>	}
1023	>	else{
1024	>	strcat( info[k].statusName, ".stat" );
1025	>	}
1026	>	}
1027
1028	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
923	<	#else  // isn't MPI
924	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
925	<	#endif  //is_mpi
1028	>	#ifdef IS_MPI
1029		}
1030	<	excludeOffset += info.nBends;
1030	>	#endif // is_mpi
1031	>	}
1032	>	}
1033
929	–	for(j=0; j<info.nTorsions; j++){
930	–
931	–	currentTorsion = comp_stamps[stampID]->getTorsion( j );
932	–	theTorsions[j].a = currentTorsion->getA() + atomOffset;
933	–	theTorsions[j].b = currentTorsion->getB() + atomOffset;
934	–	theTorsions[j].c = currentTorsion->getC() + atomOffset;
935	–	theTorsions[j].d = currentTorsion->getD() + atomOffset;
936	–
937	–	exI = theTorsions[j].a;
938	–	exJ = theTorsions[j].d;
1034
1035	<	// exclude_I must always be the smaller of the pair
1036	<	if( exI > exJ ){
1037	<	tempEx = exI;
1038	<	exI = exJ;
1039	<	exJ = tempEx;
1040	<	}
1035	>	void SimSetup::sysObjectsCreation( void ){
1036	>
1037	>	int i,k;
1038	>
1039	>	// create the forceField
1040	>
1041	>	createFF();
1042	>
1043	>	// extract componentList
1044	>
1045	>	compList();
1046	>
1047	>	// calc the number of atoms, bond, bends, and torsions
1048	>
1049	>	calcSysValues();
1050	>
1051		#ifdef IS_MPI
1052	<	tempEx = exI;
1053	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
1054	<	tempEx = exJ;
1055	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1056	<
1057	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1058	<	#else  // isn't MPI
1059	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1060	<	#endif  //is_mpi
1052	>	// divide the molecules among the processors
1053	>
1054	>	mpiMolDivide();
1055	>	#endif //is_mpi
1056	>
1057	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1058	>
1059	>	makeSysArrays();
1060	>
1061	>	// make and initialize the molecules (all but atomic coordinates)
1062	>
1063	>	makeMolecules();
1064	>
1065	>	for(k=0; k<nInfo; k++){
1066	>	info[k].identArray = new int[info[k].n_atoms];
1067	>	for(i=0; i<info[k].n_atoms; i++){
1068	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1069		}
1070	<	excludeOffset += info.nTorsions;
1070	>	}
1071	>	}
1072
959	–
960	–	// send the arrays off to the forceField for init.
1073
1074	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
963	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
964	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
965	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
1074	>	void SimSetup::createFF( void ){
1075
1076	+	switch( ffCase ){
1077
1078	<	the_molecules[i].initialize( info );
1078	>	case FF_DUFF:
1079	>	the_ff = new DUFF();
1080	>	break;
1081
1082	+	case FF_LJ:
1083	+	the_ff = new LJFF();
1084	+	break;
1085
1086	<	atomOffset += info.nAtoms;
1087	<	delete[] theBonds;
1088	<	delete[] theBends;
1089	<	delete[] theTorsions;
1086	>	case FF_EAM:
1087	>	the_ff = new EAM_FF();
1088	>	break;
1089	>
1090	>	default:
1091	>	sprintf( painCave.errMsg,
1092	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1093	>	painCave.isFatal = 1;
1094	>	simError();
1095		}
1096
1097		#ifdef IS_MPI
1098	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
1098	>	strcpy( checkPointMsg, "ForceField creation successful" );
1099		MPIcheckPoint();
1100		#endif // is_mpi
1101
982	–	// clean up the forcefield
983	–	the_ff->calcRcut();
984	–	the_ff->cleanMe();
985	–
1102		}
1103
988	–	void SimSetup::initFromBass( void ){
1104
1105	<	int i, j, k;
991	<	int n_cells;
992	<	double cellx, celly, cellz;
993	<	double temp1, temp2, temp3;
994	<	int n_per_extra;
995	<	int n_extra;
996	<	int have_extra, done;
1105	>	void SimSetup::compList( void ){
1106
1107	<	temp1 = (double)tot_nmol / 4.0;
1108	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
1109	<	temp3 = ceil( temp2 );
1107	>	int i;
1108	>	char* id;
1109	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1110	>	LinkedMolStamp* currentStamp = NULL;
1111	>	comp_stamps = new MoleculeStamp*[n_components];
1112	>
1113	>	// make an array of molecule stamps that match the components used.
1114	>	// also extract the used stamps out into a separate linked list
1115	>
1116	>	for(i=0; i<nInfo; i++){
1117	>	info[i].nComponents = n_components;
1118	>	info[i].componentsNmol = components_nmol;
1119	>	info[i].compStamps = comp_stamps;
1120	>	info[i].headStamp = headStamp;
1121	>	}
1122	>
1123
1124	<	have_extra =0;
1003	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1004	<	have_extra =1;
1124	>	for( i=0; i<n_components; i++ ){
1125
1126	<	n_cells = (int)temp3 - 1;
1127	<	cellx = simnfo->box_x / temp3;
1128	<	celly = simnfo->box_y / temp3;
1129	<	cellz = simnfo->box_z / temp3;
1010	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1011	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1012	<	n_per_extra = (int)ceil( temp1 );
1126	>	id = the_components[i]->getType();
1127	>	comp_stamps[i] = NULL;
1128	>
1129	>	// check to make sure the component isn't already in the list
1130
1131	<	if( n_per_extra > 4){
1132	<	sprintf( painCave.errMsg,
1133	<	"SimSetup error. There has been an error in constructing"
1134	<	" the non-complete lattice.\n" );
1135	<	painCave.isFatal = 1;
1136	<	simError();
1131	>	comp_stamps[i] = headStamp->match( id );
1132	>	if( comp_stamps[i] == NULL ){
1133	>
1134	>	// extract the component from the list;
1135	>
1136	>	currentStamp = stamps->extractMolStamp( id );
1137	>	if( currentStamp == NULL ){
1138	>	sprintf( painCave.errMsg,
1139	>	"SimSetup error: Component \"%s\" was not found in the "
1140	>	"list of declared molecules\n",
1141	>	id );
1142	>	painCave.isFatal = 1;
1143	>	simError();
1144	>	}
1145	>
1146	>	headStamp->add( currentStamp );
1147	>	comp_stamps[i] = headStamp->match( id );
1148		}
1149		}
1150	<	else{
1151	<	n_cells = (int)temp3;
1152	<	cellx = simnfo->box_x / temp3;
1153	<	celly = simnfo->box_y / temp3;
1154	<	cellz = simnfo->box_z / temp3;
1150	>
1151	>	#ifdef IS_MPI
1152	>	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
1153	>	MPIcheckPoint();
1154	>	#endif // is_mpi
1155	>
1156	>
1157	>	}
1158	>
1159	>	void SimSetup::calcSysValues( void ){
1160	>	int i, j, k;
1161	>
1162	>	int *molMembershipArray;
1163	>
1164	>	tot_atoms = 0;
1165	>	tot_bonds = 0;
1166	>	tot_bends = 0;
1167	>	tot_torsions = 0;
1168	>	for( i=0; i<n_components; i++ ){
1169	>
1170	>	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
1171	>	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
1172	>	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
1173	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1174		}
1175	+
1176	+	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1177	+	molMembershipArray = new int[tot_atoms];
1178	+
1179	+	for(i=0; i<nInfo; i++){
1180	+	info[i].n_atoms = tot_atoms;
1181	+	info[i].n_bonds = tot_bonds;
1182	+	info[i].n_bends = tot_bends;
1183	+	info[i].n_torsions = tot_torsions;
1184	+	info[i].n_SRI = tot_SRI;
1185	+	info[i].n_mol = tot_nmol;
1186	+
1187	+	info[i].molMembershipArray = molMembershipArray;
1188	+	}
1189	+	}
1190
1191	<	current_mol = 0;
1030	<	current_comp_mol = 0;
1031	<	current_comp = 0;
1032	<	current_atom_ndx = 0;
1191	>	#ifdef IS_MPI
1192
1193	<	for( i=0; i < n_cells ; i++ ){
1194	<	for( j=0; j < n_cells; j++ ){
1195	<	for( k=0; k < n_cells; k++ ){
1193	>	void SimSetup::mpiMolDivide( void ){
1194	>
1195	>	int i, j, k;
1196	>	int localMol, allMol;
1197	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1198
1199	<	makeElement( i * cellx,
1200	<	j * celly,
1201	<	k * cellz );
1199	>	mpiSim = new mpiSimulation( info );
1200	>
1201	>	globalIndex = mpiSim->divideLabor();
1202
1203	<	makeElement( i * cellx + 0.5 * cellx,
1204	<	j * celly + 0.5 * celly,
1205	<	k * cellz );
1203	>	// set up the local variables
1204	>
1205	>	mol2proc = mpiSim->getMolToProcMap();
1206	>	molCompType = mpiSim->getMolComponentType();
1207	>
1208	>	allMol = 0;
1209	>	localMol = 0;
1210	>	local_atoms = 0;
1211	>	local_bonds = 0;
1212	>	local_bends = 0;
1213	>	local_torsions = 0;
1214	>	globalAtomIndex = 0;
1215
1046	–	makeElement( i * cellx,
1047	–	j * celly + 0.5 * celly,
1048	–	k * cellz + 0.5 * cellz );
1216
1217	<	makeElement( i * cellx + 0.5 * cellx,
1218	<	j * celly,
1219	<	k * cellz + 0.5 * cellz );
1217	>	for( i=0; i<n_components; i++ ){
1218	>
1219	>	for( j=0; j<components_nmol[i]; j++ ){
1220	>
1221	>	if( mol2proc[allMol] == worldRank ){
1222	>
1223	>	local_atoms +=    comp_stamps[i]->getNAtoms();
1224	>	local_bonds +=    comp_stamps[i]->getNBonds();
1225	>	local_bends +=    comp_stamps[i]->getNBends();
1226	>	local_torsions += comp_stamps[i]->getNTorsions();
1227	>	localMol++;
1228	>	}
1229	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1230	>	info[0].molMembershipArray[globalAtomIndex] = allMol;
1231	>	globalAtomIndex++;
1232		}
1233	+
1234	+	allMol++;
1235		}
1236		}
1237	+	local_SRI = local_bonds + local_bends + local_torsions;
1238	+
1239	+	info[0].n_atoms = mpiSim->getMyNlocal();
1240	+
1241	+	if( local_atoms != info[0].n_atoms ){
1242	+	sprintf( painCave.errMsg,
1243	+	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1244	+	" localAtom (%d) are not equal.\n",
1245	+	info[0].n_atoms,
1246	+	local_atoms );
1247	+	painCave.isFatal = 1;
1248	+	simError();
1249	+	}
1250
1251	<	if( have_extra ){
1252	<	done = 0;
1251	>	info[0].n_bonds = local_bonds;
1252	>	info[0].n_bends = local_bends;
1253	>	info[0].n_torsions = local_torsions;
1254	>	info[0].n_SRI = local_SRI;
1255	>	info[0].n_mol = localMol;
1256
1257	<	int start_ndx;
1258	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1259	<	for( j=0; j < (n_cells+1) && !done; j++ ){
1257	>	strcpy( checkPointMsg, "Passed nlocal consistency check." );
1258	>	MPIcheckPoint();
1259	>	}
1260	>
1261	>	#endif // is_mpi
1262
1064	–	if( i < n_cells ){
1263
1264	<	if( j < n_cells ){
1265	<	start_ndx = n_cells;
1068	<	}
1069	<	else start_ndx = 0;
1070	<	}
1071	<	else start_ndx = 0;
1264	>	void SimSetup::makeSysArrays( void ){
1265	>	int i, j, k, l;
1266
1267	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
1267	>	Atom** the_atoms;
1268	>	Molecule* the_molecules;
1269	>	Exclude** the_excludes;
1270
1271	<	makeElement( i * cellx,
1272	<	j * celly,
1273	<	k * cellz );
1274	<	done = ( current_mol >= tot_nmol );
1271	>
1272	>	for(l=0; l<nInfo; l++){
1273	>
1274	>	// create the atom and short range interaction arrays
1275	>
1276	>	the_atoms = new Atom*[info[l].n_atoms];
1277	>	the_molecules = new Molecule[info[l].n_mol];
1278	>	int molIndex;
1279
1280	<	if( !done && n_per_extra > 1 ){
1281	<	makeElement( i * cellx + 0.5 * cellx,
1282	<	j * celly + 0.5 * celly,
1283	<	k * cellz );
1284	<	done = ( current_mol >= tot_nmol );
1285	<	}
1280	>	// initialize the molecule's stampID's
1281	>
1282	>	#ifdef IS_MPI
1283	>
1284	>
1285	>	molIndex = 0;
1286	>	for(i=0; i<mpiSim->getTotNmol(); i++){
1287	>
1288	>	if(mol2proc[i] == worldRank ){
1289	>	the_molecules[molIndex].setStampID( molCompType[i] );
1290	>	the_molecules[molIndex].setMyIndex( molIndex );
1291	>	the_molecules[molIndex].setGlobalIndex( i );
1292	>	molIndex++;
1293	>	}
1294	>	}
1295	>
1296	>	#else // is_mpi
1297	>
1298	>	molIndex = 0;
1299	>	globalAtomIndex = 0;
1300	>	for(i=0; i<n_components; i++){
1301	>	for(j=0; j<components_nmol[i]; j++ ){
1302	>	the_molecules[molIndex].setStampID( i );
1303	>	the_molecules[molIndex].setMyIndex( molIndex );
1304	>	the_molecules[molIndex].setGlobalIndex( molIndex );
1305	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1306	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1307	>	globalAtomIndex++;
1308	>	}
1309	>	molIndex++;
1310	>	}
1311	>	}
1312	>
1313	>
1314	>	#endif // is_mpi
1315
1087	–	if( !done && n_per_extra > 2){
1088	–	makeElement( i * cellx,
1089	–	j * celly + 0.5 * celly,
1090	–	k * cellz + 0.5 * cellz );
1091	–	done = ( current_mol >= tot_nmol );
1092	–	}
1316
1317	<	if( !done && n_per_extra > 3){
1318	<	makeElement( i * cellx + 0.5 * cellx,
1319	<	j * celly,
1320	<	k * cellz + 0.5 * cellz );
1321	<	done = ( current_mol >= tot_nmol );
1322	<	}
1100	<	}
1317	>	if( info[l].n_SRI ){
1318	>
1319	>	Exclude::createArray(info[l].n_SRI);
1320	>	the_excludes = new Exclude*[info[l].n_SRI];
1321	>	for( int ex=0; ex<info[l].n_SRI; ex++){
1322	>	the_excludes[ex] = new Exclude(ex);
1323		}
1324	+	info[l].globalExcludes = new int;
1325	+	info[l].n_exclude = info[l].n_SRI;
1326		}
1327	<	}
1327	>	else{
1328	>
1329	>	Exclude::createArray( 1 );
1330	>	the_excludes = new Exclude*;
1331	>	the_excludes[0] = new Exclude(0);
1332	>	the_excludes[0]->setPair( 0,0 );
1333	>	info[l].globalExcludes = new int;
1334	>	info[l].globalExcludes[0] = 0;
1335	>	info[l].n_exclude = 0;
1336	>	}
1337
1338	+	// set the arrays into the SimInfo object
1339
1340	<	for( i=0; i<simnfo->n_atoms; i++ ){
1341	<	simnfo->atoms[i]->set_vx( 0.0 );
1342	<	simnfo->atoms[i]->set_vy( 0.0 );
1343	<	simnfo->atoms[i]->set_vz( 0.0 );
1340	>	info[l].atoms = the_atoms;
1341	>	info[l].molecules = the_molecules;
1342	>	info[l].nGlobalExcludes = 0;
1343	>	info[l].excludes = the_excludes;
1344	>
1345	>	the_ff->setSimInfo( info );
1346	>
1347		}
1348		}
1349
1350	<	void SimSetup::makeElement( double x, double y, double z ){
1350	>	void SimSetup::makeIntegrator( void ){
1351
1352		int k;
1116	–	AtomStamp* current_atom;
1117	–	DirectionalAtom* dAtom;
1118	–	double rotMat[3][3];
1353
1354	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
1354	>	NVT<RealIntegrator>*  myNVT = NULL;
1355	>	NPTi<RealIntegrator>* myNPTi = NULL;
1356	>	NPTf<RealIntegrator>* myNPTf = NULL;
1357	>	NPTim<RealIntegrator>* myNPTim = NULL;
1358	>	NPTfm<RealIntegrator>* myNPTfm = NULL;
1359	>
1360	>	for(k=0; k<nInfo; k++){
1361	>
1362	>	switch( ensembleCase ){
1363	>
1364	>	case NVE_ENS:
1365	>	if (globals->haveZconstraints()){
1366	>	setupZConstraint(info[k]);
1367	>	new ZConstraint<NVE<RealIntegrator> >( &(info[k]), the_ff );
1368	>	}
1369
1370	<	current_atom = comp_stamps[current_comp]->getAtom( k );
1371	<	if( !current_atom->havePosition() ){
1372	<	sprintf( painCave.errMsg,
1373	<	"SimSetup:initFromBass error.\n"
1374	<	"\tComponent %s, atom %s does not have a position specified.\n"
1375	<	"\tThe initialization routine is unable to give a start"
1376	<	" position.\n",
1377	<	comp_stamps[current_comp]->getID(),
1378	<	current_atom->getType() );
1379	<	painCave.isFatal = 1;
1380	<	simError();
1133	<	}
1134	<
1135	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
1136	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
1137	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
1138	<
1139	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
1140	<
1141	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
1142	<
1143	<	rotMat[0][0] = 1.0;
1144	<	rotMat[0][1] = 0.0;
1145	<	rotMat[0][2] = 0.0;
1146	<
1147	<	rotMat[1][0] = 0.0;
1148	<	rotMat[1][1] = 1.0;
1149	<	rotMat[1][2] = 0.0;
1150	<
1151	<	rotMat[2][0] = 0.0;
1152	<	rotMat[2][1] = 0.0;
1153	<	rotMat[2][2] = 1.0;
1370	>	else
1371	>	new NVE<RealIntegrator>( &(info[k]), the_ff );
1372	>	break;
1373	>
1374	>	case NVT_ENS:
1375	>	if (globals->haveZconstraints()){
1376	>	setupZConstraint(info[k]);
1377	>	myNVT = new ZConstraint<NVT<RealIntegrator> >( &(info[k]), the_ff );
1378	>	}
1379	>	else
1380	>	myNVT = new NVT<RealIntegrator>( &(info[k]), the_ff );
1381
1382	<	dAtom->setA( rotMat );
1382	>	myNVT->setTargetTemp(globals->getTargetTemp());
1383	>
1384	>	if (globals->haveTauThermostat())
1385	>	myNVT->setTauThermostat(globals->getTauThermostat());
1386	>
1387	>	else {
1388	>	sprintf( painCave.errMsg,
1389	>	"SimSetup error: If you use the NVT\n"
1390	>	"    ensemble, you must set tauThermostat.\n");
1391	>	painCave.isFatal = 1;
1392	>	simError();
1393	>	}
1394	>	break;
1395	>
1396	>	case NPTi_ENS:
1397	>	if (globals->haveZconstraints()){
1398	>	setupZConstraint(info[k]);
1399	>	myNPTi = new ZConstraint<NPTi<RealIntegrator> >( &(info[k]), the_ff );
1400	>	}
1401	>	else
1402	>	myNPTi = new NPTi<RealIntegrator>( &(info[k]), the_ff );
1403	>
1404	>	myNPTi->setTargetTemp( globals->getTargetTemp() );
1405	>
1406	>	if (globals->haveTargetPressure())
1407	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1408	>	else {
1409	>	sprintf( painCave.errMsg,
1410	>	"SimSetup error: If you use a constant pressure\n"
1411	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1412	>	painCave.isFatal = 1;
1413	>	simError();
1414	>	}
1415	>
1416	>	if( globals->haveTauThermostat() )
1417	>	myNPTi->setTauThermostat( globals->getTauThermostat() );
1418	>	else{
1419	>	sprintf( painCave.errMsg,
1420	>	"SimSetup error: If you use an NPT\n"
1421	>	"    ensemble, you must set tauThermostat.\n");
1422	>	painCave.isFatal = 1;
1423	>	simError();
1424	>	}
1425	>
1426	>	if( globals->haveTauBarostat() )
1427	>	myNPTi->setTauBarostat( globals->getTauBarostat() );
1428	>	else{
1429	>	sprintf( painCave.errMsg,
1430	>	"SimSetup error: If you use an NPT\n"
1431	>	"    ensemble, you must set tauBarostat.\n");
1432	>	painCave.isFatal = 1;
1433	>	simError();
1434	>	}
1435	>	break;
1436	>
1437	>	case NPTf_ENS:
1438	>	if (globals->haveZconstraints()){
1439	>	setupZConstraint(info[k]);
1440	>	myNPTf = new ZConstraint<NPTf<RealIntegrator> >( &(info[k]), the_ff );
1441	>	}
1442	>	else
1443	>	myNPTf = new NPTf<RealIntegrator>( &(info[k]), the_ff );
1444	>
1445	>	myNPTf->setTargetTemp( globals->getTargetTemp());
1446	>
1447	>	if (globals->haveTargetPressure())
1448	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1449	>	else {
1450	>	sprintf( painCave.errMsg,
1451	>	"SimSetup error: If you use a constant pressure\n"
1452	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1453	>	painCave.isFatal = 1;
1454	>	simError();
1455	>	}
1456	>
1457	>	if( globals->haveTauThermostat() )
1458	>	myNPTf->setTauThermostat( globals->getTauThermostat() );
1459	>	else{
1460	>	sprintf( painCave.errMsg,
1461	>	"SimSetup error: If you use an NPT\n"
1462	>	"    ensemble, you must set tauThermostat.\n");
1463	>	painCave.isFatal = 1;
1464	>	simError();
1465	>	}
1466	>
1467	>	if( globals->haveTauBarostat() )
1468	>	myNPTf->setTauBarostat( globals->getTauBarostat() );
1469	>	else{
1470	>	sprintf( painCave.errMsg,
1471	>	"SimSetup error: If you use an NPT\n"
1472	>	"    ensemble, you must set tauBarostat.\n");
1473	>	painCave.isFatal = 1;
1474	>	simError();
1475	>	}
1476	>	break;
1477	>
1478	>	case NPTim_ENS:
1479	>	if (globals->haveZconstraints()){
1480	>	setupZConstraint(info[k]);
1481	>	myNPTim = new ZConstraint<NPTim<RealIntegrator> >( &(info[k]), the_ff );
1482	>	}
1483	>	else
1484	>	myNPTim = new NPTim<RealIntegrator>( &(info[k]), the_ff );
1485	>
1486	>	myNPTim->setTargetTemp( globals->getTargetTemp());
1487	>
1488	>	if (globals->haveTargetPressure())
1489	>	myNPTim->setTargetPressure(globals->getTargetPressure());
1490	>	else {
1491	>	sprintf( painCave.errMsg,
1492	>	"SimSetup error: If you use a constant pressure\n"
1493	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1494	>	painCave.isFatal = 1;
1495	>	simError();
1496	>	}
1497	>
1498	>	if( globals->haveTauThermostat() )
1499	>	myNPTim->setTauThermostat( globals->getTauThermostat() );
1500	>	else{
1501	>	sprintf( painCave.errMsg,
1502	>	"SimSetup error: If you use an NPT\n"
1503	>	"    ensemble, you must set tauThermostat.\n");
1504	>	painCave.isFatal = 1;
1505	>	simError();
1506	>	}
1507	>
1508	>	if( globals->haveTauBarostat() )
1509	>	myNPTim->setTauBarostat( globals->getTauBarostat() );
1510	>	else{
1511	>	sprintf( painCave.errMsg,
1512	>	"SimSetup error: If you use an NPT\n"
1513	>	"    ensemble, you must set tauBarostat.\n");
1514	>	painCave.isFatal = 1;
1515	>	simError();
1516	>	}
1517	>	break;
1518	>
1519	>	case NPTfm_ENS:
1520	>	if (globals->haveZconstraints()){
1521	>	setupZConstraint(info[k]);
1522	>	myNPTfm = new ZConstraint<NPTfm<RealIntegrator> >( &(info[k]), the_ff );
1523	>	}
1524	>	else
1525	>	myNPTfm = new NPTfm<RealIntegrator>( &(info[k]), the_ff );
1526	>
1527	>	myNPTfm->setTargetTemp( globals->getTargetTemp());
1528	>
1529	>	if (globals->haveTargetPressure())
1530	>	myNPTfm->setTargetPressure(globals->getTargetPressure());
1531	>	else {
1532	>	sprintf( painCave.errMsg,
1533	>	"SimSetup error: If you use a constant pressure\n"
1534	>	"    ensemble, you must set targetPressure in the BASS file.\n");
1535	>	painCave.isFatal = 1;
1536	>	simError();
1537	>	}
1538	>
1539	>	if( globals->haveTauThermostat() )
1540	>	myNPTfm->setTauThermostat( globals->getTauThermostat() );
1541	>	else{
1542	>	sprintf( painCave.errMsg,
1543	>	"SimSetup error: If you use an NPT\n"
1544	>	"    ensemble, you must set tauThermostat.\n");
1545	>	painCave.isFatal = 1;
1546	>	simError();
1547	>	}
1548	>
1549	>	if( globals->haveTauBarostat() )
1550	>	myNPTfm->setTauBarostat( globals->getTauBarostat() );
1551	>	else{
1552	>	sprintf( painCave.errMsg,
1553	>	"SimSetup error: If you use an NPT\n"
1554	>	"    ensemble, you must set tauBarostat.\n");
1555	>	painCave.isFatal = 1;
1556	>	simError();
1557	>	}
1558	>	break;
1559	>
1560	>	default:
1561	>	sprintf( painCave.errMsg,
1562	>	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1563	>	painCave.isFatal = 1;
1564	>	simError();
1565		}
1566	+	}
1567	+	}
1568
1569	<	current_atom_ndx++;
1569	>	void SimSetup::initFortran( void ){
1570	>
1571	>	info[0].refreshSim();
1572	>
1573	>	if( !strcmp( info[0].mixingRule, "standard") ){
1574	>	the_ff->initForceField( LB_MIXING_RULE );
1575		}
1576	+	else if( !strcmp( info[0].mixingRule, "explicit") ){
1577	+	the_ff->initForceField( EXPLICIT_MIXING_RULE );
1578	+	}
1579	+	else{
1580	+	sprintf( painCave.errMsg,
1581	+	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
1582	+	info[0].mixingRule );
1583	+	painCave.isFatal = 1;
1584	+	simError();
1585	+	}
1586
1161	–	current_mol++;
1162	–	current_comp_mol++;
1587
1588	<	if( current_comp_mol >= components_nmol[current_comp] ){
1588	>	#ifdef IS_MPI
1589	>	strcpy( checkPointMsg,
1590	>	"Successfully intialized the mixingRule for Fortran." );
1591	>	MPIcheckPoint();
1592	>	#endif // is_mpi
1593
1166	–	current_comp_mol = 0;
1167	–	current_comp++;
1168	–	}
1594		}
1595	+
1596	+	void SimSetup::setupZConstraint(SimInfo& theInfo)
1597	+	{
1598	+	int nZConstraints;
1599	+	ZconStamp** zconStamp;
1600	+
1601	+	if(globals->haveZconstraintTime()){
1602	+
1603	+	//add sample time of z-constraint  into SimInfo's property list
1604	+	DoubleData* zconsTimeProp = new DoubleData();
1605	+	zconsTimeProp->setID(ZCONSTIME_ID);
1606	+	zconsTimeProp->setData(globals->getZconsTime());
1607	+	theInfo.addProperty(zconsTimeProp);
1608	+	}
1609	+	else{
1610	+	sprintf( painCave.errMsg,
1611	+	"ZConstraint error: If you use an ZConstraint\n"
1612	+	" , you must set sample time.\n");
1613	+	painCave.isFatal = 1;
1614	+	simError();
1615	+	}
1616	+
1617	+	//
1618	+	nZConstraints = globals->getNzConstraints();
1619	+	theInfo.nZconstraints = nZConstraints;
1620	+
1621	+	zconStamp = globals->getZconStamp();
1622	+	ZConsParaItem tempParaItem;
1623	+
1624	+	ZConsParaData* zconsParaData = new ZConsParaData();
1625	+	zconsParaData->setID(ZCONSPARADATA_ID);
1626	+
1627	+	for(int i = 0; i < nZConstraints; i++){
1628	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1629	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1630	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1631	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1632	+
1633	+	zconsParaData->addItem(tempParaItem);
1634	+	}
1635	+
1636	+	//sort the parameters by index of molecules
1637	+	zconsParaData->sortByIndex();
1638	+
1639	+	//push data into siminfo, therefore, we can retrieve later
1640	+	theInfo.addProperty(zconsParaData);
1641	+
1642	+	//push zconsTol into siminfo, if user does not specify
1643	+	//value for zconsTol, a default value will be used
1644	+	DoubleData* zconsTol = new DoubleData();
1645	+	zconsTol->setID(ZCONSTOL_ID);
1646	+	if(globals->haveZconsTol()){
1647	+	zconsTol->setData(globals->getZconsTol());
1648	+	}
1649	+	else{
1650	+	double defaultZConsTol = 1E-6;
1651	+	sprintf( painCave.errMsg,
1652	+	"ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n"
1653	+	" , default value %f is used.\n", defaultZConsTol);
1654	+	painCave.isFatal = 0;
1655	+	simError();
1656	+
1657	+	zconsTol->setData(defaultZConsTol);
1658	+	}
1659	+	theInfo.addProperty(zconsTol);
1660	+
1661	+	//Determine the name of ouput file and add it into SimInfo's property list
1662	+	//Be careful, do not use inFileName, since it is a pointer which
1663	+	//point to a string at master node, and slave nodes do not contain that string
1664	+
1665	+	string zconsOutput(theInfo.finalName);
1666	+
1667	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1668	+
1669	+	StringData* zconsFilename = new StringData();
1670	+	zconsFilename->setID(ZCONSFILENAME_ID);
1671	+	zconsFilename->setData(zconsOutput);
1672	+
1673	+	theInfo.addProperty(zconsFilename);
1674	+	}

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