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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 474 by gezelter, Mon Apr 7 21:42:19 2003 UTC vs.
Revision 855 by mmeineke, Thu Nov 6 22:01:37 2003 UTC

#	Line 1 | Line 1
1	<	#include <cstdlib>
1	>	#include <algorithm>
2	>	#include <stdlib.h>
3		#include <iostream>
4	<	#include <cmath>
5	<
4	>	#include <math.h>
5	>	#include <string>
6	>	#include <sprng.h>
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 NPTxyz_ENS     4
25	+
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	+	initSuspend = false;
36	+	isInfoArray = 0;
37	+	nInfo = 1;
38	+
39		stamps = new MakeStamps();
40		globals = new Globals();
41	<
41	>
42	>
43		#ifdef IS_MPI
44	<	strcpy( checkPointMsg, "SimSetup creation successful" );
44	>	strcpy(checkPointMsg, "SimSetup creation successful");
45		MPIcheckPoint();
46		#endif // IS_MPI
47		}
#	Line 27 | Line 51 | void SimSetup::parseFile( char* fileName ){
51		delete globals;
52		}
53
54	<	void SimSetup::parseFile( char* fileName ){
54	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
55	>	info = the_info;
56	>	nInfo = theNinfo;
57	>	isInfoArray = 1;
58	>	initSuspend = true;
59	>	}
60
61	+
62	+	void SimSetup::parseFile(char* fileName){
63		#ifdef IS_MPI
64	<	if( worldRank == 0 ){
64	>	if (worldRank == 0){
65		#endif // is_mpi
66	<
66	>
67		inFileName = fileName;
68	<	set_interface_stamps( stamps, globals );
69	<
68	>	set_interface_stamps(stamps, globals);
69	>
70		#ifdef IS_MPI
71		mpiEventInit();
72		#endif
73
74	<	yacc_BASS( fileName );
74	>	yacc_BASS(fileName);
75
76		#ifdef IS_MPI
77		throwMPIEvent(NULL);
78		}
79	<	else receiveParse();
79	>	else{
80	>	receiveParse();
81	>	}
82		#endif
83
84		}
85
86		#ifdef IS_MPI
87		void SimSetup::receiveParse(void){
88	<
89	<	set_interface_stamps( stamps, globals );
90	<	mpiEventInit();
91	<	MPIcheckPoint();
59	<	mpiEventLoop();
60	<
88	>	set_interface_stamps(stamps, globals);
89	>	mpiEventInit();
90	>	MPIcheckPoint();
91	>	mpiEventLoop();
92		}
93
94		#endif // is_mpi
95
96	<	void SimSetup::createSim( void ){
96	>	void SimSetup::createSim(void){
97
98	<	MakeStamps *the_stamps;
68	<	Globals* the_globals;
69	<	ExtendedSystem* the_extendedsystem;
70	<	int i, j;
98	>	// gather all of the information from the Bass file
99
100	<	// get the stamps and globals;
73	<	the_stamps = stamps;
74	<	the_globals = globals;
100	>	gatherInfo();
101
102	<	// 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();
102	>	// creation of complex system objects
103
104	<	// 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() );
104	>	sysObjectsCreation();
105
106	<	// 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	<	the_extendedsystem->setQmass(the_globals->getQmass());
92	<	the_extendedsystem->setTauRelax(the_globals->getTauRelax());
93	<	} else if ( !strcasecmp( ensemble, "NVT") ) {
94	<	the_extendedsystem = new ExtendedSystem( simnfo );
95	<	the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
96	<	the_extendedsystem->setQmass(the_globals->getQmass());
97	<	} else if ( !strcasecmp( ensemble, "NVE") ) {
98	<	} else {
99	<	sprintf( painCave.errMsg,
100	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
101	<	"reverting to NVE for this simulation.\n",
102	<	ensemble );
103	<	painCave.isFatal = 0;
104	<	simError();
105	<	strcpy( ensemble, "NVE" );
106	<	}
107	<	strcpy( simnfo->ensemble, ensemble );
106	>	// initialize the system coordinates
107
108	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
109	<	simnfo->usePBC = the_globals->getPBC();
111	<
112	<	int usesDipoles = 0;
113	<	if( !strcmp( force_field, "TraPPE_Ex" ) ){
114	<	the_ff = new TraPPE_ExFF();
115	<	usesDipoles = 1;
116	<	}
117	<	else if( !strcasecmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
118	<	else{
119	<	sprintf( painCave.errMsg,
120	<	"SimSetup Error. Unrecognized force field -> %s\n",
121	<	force_field );
122	<	painCave.isFatal = 1;
123	<	simError();
124	<	}
108	>	if ( !initSuspend ){
109	>	initSystemCoords();
110
111	<	#ifdef IS_MPI
112	<	strcpy( checkPointMsg, "ForceField creation successful" );
113	<	MPIcheckPoint();
129	<	#endif // is_mpi
111	>	if( !(globals->getUseInitTime()) )
112	>	info[0].currentTime = 0.0;
113	>	}
114
115	<
115	>	// check on the post processing info
116
117	<	// get the components and calculate the tot_nMol and indvidual n_mol
134	<	the_components = the_globals->getComponents();
135	<	components_nmol = new int[n_components];
136	<	comp_stamps = new MoleculeStamp*[n_components];
117	>	finalInfoCheck();
118
119	<	if( !the_globals->haveNMol() ){
139	<	// we don't have the total number of molecules, so we assume it is
140	<	// given in each component
119	>	// make the output filenames
120
121	<	tot_nmol = 0;
143	<	for( i=0; i<n_components; i++ ){
121	>	makeOutNames();
122
123	<	if( !the_components[i]->haveNMol() ){
146	<	// we have a problem
147	<	sprintf( painCave.errMsg,
148	<	"SimSetup Error. No global NMol or component NMol"
149	<	" given. Cannot calculate the number of atoms.\n" );
150	<	painCave.isFatal = 1;
151	<	simError();
152	<	}
123	>	// make the integrator
124
125	<	tot_nmol += the_components[i]->getNMol();
155	<	components_nmol[i] = the_components[i]->getNMol();
156	<	}
157	<	}
158	<	else{
159	<	sprintf( painCave.errMsg,
160	<	"SimSetup error.\n"
161	<	"\tSorry, the ability to specify total"
162	<	" nMols and then give molfractions in the components\n"
163	<	"\tis not currently supported."
164	<	" Please give nMol in the components.\n" );
165	<	painCave.isFatal = 1;
166	<	simError();
167	<
168	<
169	<	//     tot_nmol = the_globals->getNMol();
170	<
171	<	//   //we have the total number of molecules, now we check for molfractions
172	<	//     for( i=0; i<n_components; i++ ){
173	<
174	<	//       if( !the_components[i]->haveMolFraction() ){
175	<
176	<	//  if( !the_components[i]->haveNMol() ){
177	<	//    //we have a problem
178	<	//    std::cerr << "SimSetup error. Neither molFraction nor "
179	<	//              << " nMol was given in component
180	<
181	<	}
125	>	makeIntegrator();
126
127		#ifdef IS_MPI
128	<	strcpy( checkPointMsg, "Have the number of components" );
129	<	MPIcheckPoint();
186	<	#endif // is_mpi
128	>	mpiSim->mpiRefresh();
129	>	#endif
130
131	<	// make an array of molecule stamps that match the components used.
189	<	// also extract the used stamps out into a separate linked list
131	>	// initialize the Fortran
132
133	<	simnfo->nComponents = n_components;
134	<	simnfo->componentsNmol = components_nmol;
193	<	simnfo->compStamps = comp_stamps;
194	<	simnfo->headStamp = new LinkedMolStamp();
195	<
196	<	char* id;
197	<	LinkedMolStamp* headStamp = simnfo->headStamp;
198	<	LinkedMolStamp* currentStamp = NULL;
199	<	for( i=0; i<n_components; i++ ){
133	>	initFortran();
134	>	}
135
201	–	id = the_components[i]->getType();
202	–	comp_stamps[i] = NULL;
203	–
204	–	// check to make sure the component isn't already in the list
136
137	<	comp_stamps[i] = headStamp->match( id );
138	<	if( comp_stamps[i] == NULL ){
139	<
140	<	// extract the component from the list;
141	<
142	<	currentStamp = the_stamps->extractMolStamp( id );
143	<	if( currentStamp == NULL ){
144	<	sprintf( painCave.errMsg,
145	<	"SimSetup error: Component \"%s\" was not found in the "
146	<	"list of declared molecules\n",
147	<	id );
217	<	painCave.isFatal = 1;
218	<	simError();
219	<	}
220	<
221	<	headStamp->add( currentStamp );
222	<	comp_stamps[i] = headStamp->match( id );
223	<	}
224	<	}
137	>	void SimSetup::makeMolecules(void){
138	>	int k;
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	<	#ifdef IS_MPI
150	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
151	<	MPIcheckPoint();
229	<	#endif // is_mpi
230	<
149	>	bond_pair* theBonds;
150	>	bend_set* theBends;
151	>	torsion_set* theTorsions;
152
153
154	+	//init the forceField paramters
155
156	<	// caclulate the number of atoms, bonds, bends and torsions
156	>	the_ff->readParams();
157
236	–	tot_atoms = 0;
237	–	tot_bonds = 0;
238	–	tot_bends = 0;
239	–	tot_torsions = 0;
240	–	for( i=0; i<n_components; i++ ){
241	–
242	–	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
243	–	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
244	–	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
245	–	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
246	–	}
158
159	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
159	>	// init the atoms
160
161	<	simnfo->n_atoms = tot_atoms;
251	<	simnfo->n_bonds = tot_bonds;
252	<	simnfo->n_bends = tot_bends;
253	<	simnfo->n_torsions = tot_torsions;
254	<	simnfo->n_SRI = tot_SRI;
255	<	simnfo->n_mol = tot_nmol;
161	>	double ux, uy, uz, u, uSqr;
162
163	<
164	<	#ifdef IS_MPI
163	>	for (k = 0; k < nInfo; k++){
164	>	the_ff->setSimInfo(&(info[k]));
165
166	<	// divide the molecules among processors here.
167	<
168	<	mpiSim = new mpiSimulation( simnfo );
169	<
264	<
166	>	atomOffset = 0;
167	>	excludeOffset = 0;
168	>	for (i = 0; i < info[k].n_mol; i++){
169	>	stampID = info[k].molecules[i].getStampID();
170
171	<	globalIndex = mpiSim->divideLabor();
171	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
172	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
173	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
174	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
175	>	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
176
177	<	// set up the local variables
178	<
179	<	int localMol, allMol;
180	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
177	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
178	>	molInfo.myExcludes = &(info[k].excludes[excludeOffset]);
179	>	molInfo.myBonds = new Bond * [molInfo.nBonds];
180	>	molInfo.myBends = new Bend * [molInfo.nBends];
181	>	molInfo.myTorsions = new Torsion * [molInfo.nTorsions];
182
183	<	int* mol2proc = mpiSim->getMolToProcMap();
184	<	int* molCompType = mpiSim->getMolComponentType();
185	<
276	<	allMol = 0;
277	<	localMol = 0;
278	<	local_atoms = 0;
279	<	local_bonds = 0;
280	<	local_bends = 0;
281	<	local_torsions = 0;
282	<	for( i=0; i<n_components; i++ ){
183	>	theBonds = new bond_pair[molInfo.nBonds];
184	>	theBends = new bend_set[molInfo.nBends];
185	>	theTorsions = new torsion_set[molInfo.nTorsions];
186
187	<	for( j=0; j<components_nmol[i]; j++ ){
285	<
286	<	if( mol2proc[j] == worldRank ){
287	<
288	<	local_atoms +=    comp_stamps[i]->getNAtoms();
289	<	local_bonds +=    comp_stamps[i]->getNBonds();
290	<	local_bends +=    comp_stamps[i]->getNBends();
291	<	local_torsions += comp_stamps[i]->getNTorsions();
292	<	localMol++;
293	<	}
294	<	allMol++;
295	<	}
296	<	}
297	<	local_SRI = local_bonds + local_bends + local_torsions;
298	<
187	>	// make the Atoms
188
189	<	simnfo->n_atoms = mpiSim->getMyNlocal();
190	<
191	<	if( local_atoms != simnfo->n_atoms ){
192	<	sprintf( painCave.errMsg,
193	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
194	<	" localAtom (%d) are not equal.\n",
195	<	simnfo->n_atoms,
307	<	local_atoms );
308	<	painCave.isFatal = 1;
309	<	simError();
310	<	}
189	>	for (j = 0; j < molInfo.nAtoms; j++){
190	>	currentAtom = comp_stamps[stampID]->getAtom(j);
191	>	if (currentAtom->haveOrientation()){
192	>	dAtom = new DirectionalAtom((j + atomOffset),
193	>	info[k].getConfiguration());
194	>	info[k].n_oriented++;
195	>	molInfo.myAtoms[j] = dAtom;
196
197	<	simnfo->n_bonds = local_bonds;
198	<	simnfo->n_bends = local_bends;
199	<	simnfo->n_torsions = local_torsions;
315	<	simnfo->n_SRI = local_SRI;
316	<	simnfo->n_mol = localMol;
197	>	ux = currentAtom->getOrntX();
198	>	uy = currentAtom->getOrntY();
199	>	uz = currentAtom->getOrntZ();
200
201	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
319	<	MPIcheckPoint();
320	<
321	<
322	<	#endif // is_mpi
323	<
201	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
202
203	<	// create the atom and short range interaction arrays
203	>	u = sqrt(uSqr);
204	>	ux = ux / u;
205	>	uy = uy / u;
206	>	uz = uz / u;
207
208	<	Atom::createArrays(simnfo->n_atoms);
209	<	the_atoms = new Atom*[simnfo->n_atoms];
210	<	the_molecules = new Molecule[simnfo->n_mol];
211	<	int molIndex;
208	>	dAtom->setSUx(ux);
209	>	dAtom->setSUy(uy);
210	>	dAtom->setSUz(uz);
211	>	}
212	>	else{
213	>	molInfo.myAtoms[j] = new GeneralAtom((j + atomOffset),
214	>	info[k].getConfiguration());
215	>	}
216	>	molInfo.myAtoms[j]->setType(currentAtom->getType());
217
332	–	// initialize the molecule's stampID's
333	–
218		#ifdef IS_MPI
335	–
219
220	<	molIndex = 0;
338	<	for(i=0; i<mpiSim->getTotNmol(); i++){
339	<
340	<	if(mol2proc[i] == worldRank ){
341	<	the_molecules[molIndex].setStampID( molCompType[i] );
342	<	the_molecules[molIndex].setMyIndex( molIndex );
343	<	molIndex++;
344	<	}
345	<	}
220	>	molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
221
347	–	#else // is_mpi
348	–
349	–	molIndex = 0;
350	–	for(i=0; i<n_components; i++){
351	–	for(j=0; j<components_nmol[i]; j++ ){
352	–	the_molecules[molIndex].setStampID( i );
353	–	the_molecules[molIndex].setMyIndex( molIndex );
354	–	molIndex++;
355	–	}
356	–	}
357	–
358	–
222		#endif // is_mpi
223	+	}
224
225	+	// make the bonds
226	+	for (j = 0; j < molInfo.nBonds; j++){
227	+	currentBond = comp_stamps[stampID]->getBond(j);
228	+	theBonds[j].a = currentBond->getA() + atomOffset;
229	+	theBonds[j].b = currentBond->getB() + atomOffset;
230
231	<	if( simnfo->n_SRI ){
232	<
364	<	Exclude::createArray(simnfo->n_SRI);
365	<	the_excludes = new Exclude*[simnfo->n_SRI];
366	<	for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
367	<	simnfo->globalExcludes = new int;
368	<	simnfo->n_exclude = simnfo->n_SRI;
369	<	}
370	<	else{
371	<
372	<	Exclude::createArray( 1 );
373	<	the_excludes = new Exclude*;
374	<	the_excludes[0] = new Exclude(0);
375	<	the_excludes[0]->setPair( 0,0 );
376	<	simnfo->globalExcludes = new int;
377	<	simnfo->globalExcludes[0] = 0;
378	<	simnfo->n_exclude = 0;
379	<	}
231	>	exI = theBonds[j].a;
232	>	exJ = theBonds[j].b;
233
234	<	// set the arrays into the SimInfo object
234	>	// exclude_I must always be the smaller of the pair
235	>	if (exI > exJ){
236	>	tempEx = exI;
237	>	exI = exJ;
238	>	exJ = tempEx;
239	>	}
240	>	#ifdef IS_MPI
241	>	tempEx = exI;
242	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
243	>	tempEx = exJ;
244	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
245
246	<	simnfo->atoms = the_atoms;
247	<	simnfo->molecules = the_molecules;
385	<	simnfo->nGlobalExcludes = 0;
386	<	simnfo->excludes = the_excludes;
246	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
247	>	#else  // isn't MPI
248
249	+	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
250	+	#endif  //is_mpi
251	+	}
252	+	excludeOffset += molInfo.nBonds;
253
254	<	// get some of the tricky things that may still be in the globals
254	>	//make the bends
255	>	for (j = 0; j < molInfo.nBends; j++){
256	>	currentBend = comp_stamps[stampID]->getBend(j);
257	>	theBends[j].a = currentBend->getA() + atomOffset;
258	>	theBends[j].b = currentBend->getB() + atomOffset;
259	>	theBends[j].c = currentBend->getC() + atomOffset;
260
261	<
262	<	if( the_globals->haveBox() ){
263	<	simnfo->box_x = the_globals->getBox();
394	<	simnfo->box_y = the_globals->getBox();
395	<	simnfo->box_z = the_globals->getBox();
396	<	}
397	<	else if( the_globals->haveDensity() ){
261	>	if (currentBend->haveExtras()){
262	>	extras = currentBend->getExtras();
263	>	current_extra = extras;
264
265	<	double vol;
266	<	vol = (double)tot_nmol / the_globals->getDensity();
267	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
268	<	simnfo->box_y = simnfo->box_x;
269	<	simnfo->box_z = simnfo->box_x;
270	<	}
271	<	else{
406	<	if( !the_globals->haveBoxX() ){
407	<	sprintf( painCave.errMsg,
408	<	"SimSetup error, no periodic BoxX size given.\n" );
409	<	painCave.isFatal = 1;
410	<	simError();
411	<	}
412	<	simnfo->box_x = the_globals->getBoxX();
265	>	while (current_extra != NULL){
266	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
267	>	switch (current_extra->getType()){
268	>	case 0:
269	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
270	>	theBends[j].isGhost = 1;
271	>	break;
272
273	<	if( !the_globals->haveBoxY() ){
274	<	sprintf( painCave.errMsg,
275	<	"SimSetup error, no periodic BoxY size given.\n" );
276	<	painCave.isFatal = 1;
277	<	simError();
419	<	}
420	<	simnfo->box_y = the_globals->getBoxY();
273	>	case 1:
274	>	theBends[j].ghost = (int) current_extra->getDouble() +
275	>	atomOffset;
276	>	theBends[j].isGhost = 1;
277	>	break;
278
279	<	if( !the_globals->haveBoxZ() ){
280	<	sprintf( painCave.errMsg,
281	<	"SimSetup error, no periodic BoxZ size given.\n" );
282	<	painCave.isFatal = 1;
283	<	simError();
284	<	}
285	<	simnfo->box_z = the_globals->getBoxZ();
286	<	}
279	>	default:
280	>	sprintf(painCave.errMsg,
281	>	"SimSetup Error: ghostVectorSource was neither a "
282	>	"double nor an int.\n"
283	>	"-->Bend[%d] in %s\n",
284	>	j, comp_stamps[stampID]->getID());
285	>	painCave.isFatal = 1;
286	>	simError();
287	>	}
288	>	}
289	>	else{
290	>	sprintf(painCave.errMsg,
291	>	"SimSetup Error: unhandled bend assignment:\n"
292	>	"    -->%s in Bend[%d] in %s\n",
293	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
294	>	painCave.isFatal = 1;
295	>	simError();
296	>	}
297
298	<	#ifdef IS_MPI
299	<	strcpy( checkPointMsg, "Box size set up" );
300	<	MPIcheckPoint();
434	<	#endif // is_mpi
298	>	current_extra = current_extra->getNext();
299	>	}
300	>	}
301
302	+	if (!theBends[j].isGhost){
303	+	exI = theBends[j].a;
304	+	exJ = theBends[j].c;
305	+	}
306	+	else{
307	+	exI = theBends[j].a;
308	+	exJ = theBends[j].b;
309	+	}
310
311	<	// initialize the arrays
312	<
313	<	the_ff->setSimInfo( simnfo );
311	>	// exclude_I must always be the smaller of the pair
312	>	if (exI > exJ){
313	>	tempEx = exI;
314	>	exI = exJ;
315	>	exJ = tempEx;
316	>	}
317	>	#ifdef IS_MPI
318	>	tempEx = exI;
319	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
320	>	tempEx = exJ;
321	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
322
323	<	makeMolecules();
324	<	simnfo->identArray = new int[simnfo->n_atoms];
325	<	for(i=0; i<simnfo->n_atoms; i++){
326	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
445	<	}
446	<
447	<	if (the_globals->getUseRF() ) {
448	<	simnfo->useReactionField = 1;
449	<
450	<	if( !the_globals->haveECR() ){
451	<	sprintf( painCave.errMsg,
452	<	"SimSetup Warning: using default value of 1/2 the smallest "
453	<	"box length for the electrostaticCutoffRadius.\n"
454	<	"I hope you have a very fast processor!\n");
455	<	painCave.isFatal = 0;
456	<	simError();
457	<	double smallest;
458	<	smallest = simnfo->box_x;
459	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
460	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
461	<	simnfo->ecr = 0.5 * smallest;
462	<	} else {
463	<	simnfo->ecr        = the_globals->getECR();
464	<	}
465	<
466	<	if( !the_globals->haveEST() ){
467	<	sprintf( painCave.errMsg,
468	<	"SimSetup Warning: using default value of 0.05 * the "
469	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
470	<	);
471	<	painCave.isFatal = 0;
472	<	simError();
473	<	simnfo->est = 0.05 * simnfo->ecr;
474	<	} else {
475	<	simnfo->est        = the_globals->getEST();
476	<	}
477	<
478	<	if(!the_globals->haveDielectric() ){
479	<	sprintf( painCave.errMsg,
480	<	"SimSetup Error: You are trying to use Reaction Field without"
481	<	"setting a dielectric constant!\n"
482	<	);
483	<	painCave.isFatal = 1;
484	<	simError();
485	<	}
486	<	simnfo->dielectric = the_globals->getDielectric();
487	<	} else {
488	<	if (usesDipoles) {
489	<
490	<	if( !the_globals->haveECR() ){
491	<	sprintf( painCave.errMsg,
492	<	"SimSetup Warning: using default value of 1/2 the smallest "
493	<	"box length for the electrostaticCutoffRadius.\n"
494	<	"I hope you have a very fast processor!\n");
495	<	painCave.isFatal = 0;
496	<	simError();
497	<	double smallest;
498	<	smallest = simnfo->box_x;
499	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
500	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
501	<	simnfo->ecr = 0.5 * smallest;
502	<	} else {
503	<	simnfo->ecr        = the_globals->getECR();
323	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
324	>	#else  // isn't MPI
325	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
326	>	#endif  //is_mpi
327		}
328	<
506	<	if( !the_globals->haveEST() ){
507	<	sprintf( painCave.errMsg,
508	<	"SimSetup Warning: using default value of 5%% of the "
509	<	"electrostaticCutoffRadius for the "
510	<	"electrostaticSkinThickness\n"
511	<	);
512	<	painCave.isFatal = 0;
513	<	simError();
514	<	simnfo->est = 0.05 * simnfo->ecr;
515	<	} else {
516	<	simnfo->est        = the_globals->getEST();
517	<	}
518	<	}
519	<	}
328	>	excludeOffset += molInfo.nBends;
329
330	<	#ifdef IS_MPI
331	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
332	<	MPIcheckPoint();
333	<	#endif // is_mpi
330	>	for (j = 0; j < molInfo.nTorsions; j++){
331	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
332	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
333	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
334	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
335	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
336
337	<	if( the_globals->haveInitialConfig() ){
338	<
339	<	InitializeFromFile* fileInit;
340	<	#ifdef IS_MPI // is_mpi
341	<	if( worldRank == 0 ){
342	<	#endif //is_mpi
343	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
337	>	exI = theTorsions[j].a;
338	>	exJ = theTorsions[j].d;
339	>
340	>	// exclude_I must always be the smaller of the pair
341	>	if (exI > exJ){
342	>	tempEx = exI;
343	>	exI = exJ;
344	>	exJ = tempEx;
345	>	}
346		#ifdef IS_MPI
347	<	}else fileInit = new InitializeFromFile( NULL );
348	<	#endif
349	<	fileInit->read_xyz( simnfo ); // default velocities on
347	>	tempEx = exI;
348	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
349	>	tempEx = exJ;
350	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
351
352	<	delete fileInit;
353	<	}
354	<	else{
352	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
353	>	#else  // isn't MPI
354	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
355	>	#endif  //is_mpi
356	>	}
357	>	excludeOffset += molInfo.nTorsions;
358
542	–	#ifdef IS_MPI
359
360	<	// no init from bass
545	<
546	<	sprintf( painCave.errMsg,
547	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
548	<	painCave.isFatal;
549	<	simError();
550	<
551	<	#else
360	>	// send the arrays off to the forceField for init.
361
362	<	initFromBass();
362	>	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
363	>	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
364	>	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
365	>	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
366	>	theTorsions);
367
368
369	<	#endif
557	<	}
369	>	info[k].molecules[i].initialize(molInfo);
370
371	+
372	+	atomOffset += molInfo.nAtoms;
373	+	delete[] theBonds;
374	+	delete[] theBends;
375	+	delete[] theTorsions;
376	+	}
377	+	}
378	+
379		#ifdef IS_MPI
380	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
380	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
381		MPIcheckPoint();
382		#endif // is_mpi
383
384	+	// clean up the forcefield
385
386	<
387	<
388	<
386	>	the_ff->calcRcut();
387	>	the_ff->cleanMe();
388	>	}
389
390	<
391	<	#ifdef IS_MPI
392	<	if( worldRank == 0 ){
393	<	#endif // is_mpi
394	<
395	<	if( the_globals->haveFinalConfig() ){
396	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
390	>	void SimSetup::initFromBass(void){
391	>	int i, j, k;
392	>	int n_cells;
393	>	double cellx, celly, cellz;
394	>	double temp1, temp2, temp3;
395	>	int n_per_extra;
396	>	int n_extra;
397	>	int have_extra, done;
398	>
399	>	double vel[3];
400	>	vel[0] = 0.0;
401	>	vel[1] = 0.0;
402	>	vel[2] = 0.0;
403	>
404	>	temp1 = (double) tot_nmol / 4.0;
405	>	temp2 = pow(temp1, (1.0 / 3.0));
406	>	temp3 = ceil(temp2);
407	>
408	>	have_extra = 0;
409	>	if (temp2 < temp3){
410	>	// we have a non-complete lattice
411	>	have_extra = 1;
412	>
413	>	n_cells = (int) temp3 - 1;
414	>	cellx = info[0].boxL[0] / temp3;
415	>	celly = info[0].boxL[1] / temp3;
416	>	cellz = info[0].boxL[2] / temp3;
417	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
418	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
419	>	n_per_extra = (int) ceil(temp1);
420	>
421	>	if (n_per_extra > 4){
422	>	sprintf(painCave.errMsg,
423	>	"SimSetup error. There has been an error in constructing"
424	>	" the non-complete lattice.\n");
425	>	painCave.isFatal = 1;
426	>	simError();
427		}
428	<	else{
429	<	strcpy( simnfo->finalName, inFileName );
430	<	char* endTest;
431	<	int nameLength = strlen( simnfo->finalName );
432	<	endTest = &(simnfo->finalName[nameLength - 5]);
433	<	if( !strcmp( endTest, ".bass" ) ){
434	<	strcpy( endTest, ".eor" );
435	<	}
436	<	else if( !strcmp( endTest, ".BASS" ) ){
437	<	strcpy( endTest, ".eor" );
438	<	}
439	<	else{
440	<	endTest = &(simnfo->finalName[nameLength - 4]);
441	<	if( !strcmp( endTest, ".bss" ) ){
442	<	strcpy( endTest, ".eor" );
443	<	}
444	<	else if( !strcmp( endTest, ".mdl" ) ){
445	<	strcpy( endTest, ".eor" );
446	<	}
447	<	else{
448	<	strcat( simnfo->finalName, ".eor" );
449	<	}
450	<	}
600	<	}
601	<
602	<	// make the sample and status out names
603	<
604	<	strcpy( simnfo->sampleName, inFileName );
605	<	char* endTest;
606	<	int nameLength = strlen( simnfo->sampleName );
607	<	endTest = &(simnfo->sampleName[nameLength - 5]);
608	<	if( !strcmp( endTest, ".bass" ) ){
609	<	strcpy( endTest, ".dump" );
610	<	}
611	<	else if( !strcmp( endTest, ".BASS" ) ){
612	<	strcpy( endTest, ".dump" );
613	<	}
614	<	else{
615	<	endTest = &(simnfo->sampleName[nameLength - 4]);
616	<	if( !strcmp( endTest, ".bss" ) ){
617	<	strcpy( endTest, ".dump" );
618	<	}
619	<	else if( !strcmp( endTest, ".mdl" ) ){
620	<	strcpy( endTest, ".dump" );
428	>	}
429	>	else{
430	>	n_cells = (int) temp3;
431	>	cellx = info[0].boxL[0] / temp3;
432	>	celly = info[0].boxL[1] / temp3;
433	>	cellz = info[0].boxL[2] / temp3;
434	>	}
435	>
436	>	current_mol = 0;
437	>	current_comp_mol = 0;
438	>	current_comp = 0;
439	>	current_atom_ndx = 0;
440	>
441	>	for (i = 0; i < n_cells ; i++){
442	>	for (j = 0; j < n_cells; j++){
443	>	for (k = 0; k < n_cells; k++){
444	>	makeElement(i * cellx, j * celly, k * cellz);
445	>
446	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
447	>
448	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
449	>
450	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
451		}
622	–	else{
623	–	strcat( simnfo->sampleName, ".dump" );
624	–	}
452		}
453	<
454	<	strcpy( simnfo->statusName, inFileName );
455	<	nameLength = strlen( simnfo->statusName );
456	<	endTest = &(simnfo->statusName[nameLength - 5]);
457	<	if( !strcmp( endTest, ".bass" ) ){
458	<	strcpy( endTest, ".stat" );
459	<	}
460	<	else if( !strcmp( endTest, ".BASS" ) ){
461	<	strcpy( endTest, ".stat" );
462	<	}
463	<	else{
464	<	endTest = &(simnfo->statusName[nameLength - 4]);
465	<	if( !strcmp( endTest, ".bss" ) ){
466	<	strcpy( endTest, ".stat" );
453	>	}
454	>
455	>	if (have_extra){
456	>	done = 0;
457	>
458	>	int start_ndx;
459	>	for (i = 0; i < (n_cells + 1) && !done; i++){
460	>	for (j = 0; j < (n_cells + 1) && !done; j++){
461	>	if (i < n_cells){
462	>	if (j < n_cells){
463	>	start_ndx = n_cells;
464	>	}
465	>	else
466	>	start_ndx = 0;
467	>	}
468	>	else
469	>	start_ndx = 0;
470	>
471	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
472	>	makeElement(i * cellx, j * celly, k * cellz);
473	>	done = (current_mol >= tot_nmol);
474	>
475	>	if (!done && n_per_extra > 1){
476	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
477	>	k * cellz);
478	>	done = (current_mol >= tot_nmol);
479	>	}
480	>
481	>	if (!done && n_per_extra > 2){
482	>	makeElement(i * cellx, j * celly + 0.5 * celly,
483	>	k * cellz + 0.5 * cellz);
484	>	done = (current_mol >= tot_nmol);
485	>	}
486	>
487	>	if (!done && n_per_extra > 3){
488	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
489	>	k * cellz + 0.5 * cellz);
490	>	done = (current_mol >= tot_nmol);
491	>	}
492	>	}
493		}
641	–	else if( !strcmp( endTest, ".mdl" ) ){
642	–	strcpy( endTest, ".stat" );
643	–	}
644	–	else{
645	–	strcat( simnfo->statusName, ".stat" );
646	–	}
494		}
648	–
649	–	#ifdef IS_MPI
495		}
651	–	#endif // is_mpi
652	–
653	–	// set the status, sample, and themal kick times
654	–
655	–	if( the_globals->haveSampleTime() ){
656	–	simnfo->sampleTime = the_globals->getSampleTime();
657	–	simnfo->statusTime = simnfo->sampleTime;
658	–	simnfo->thermalTime = simnfo->sampleTime;
659	–	}
660	–	else{
661	–	simnfo->sampleTime = the_globals->getRunTime();
662	–	simnfo->statusTime = simnfo->sampleTime;
663	–	simnfo->thermalTime = simnfo->sampleTime;
664	–	}
496
497	<	if( the_globals->haveStatusTime() ){
498	<	simnfo->statusTime = the_globals->getStatusTime();
497	>	for (i = 0; i < info[0].n_atoms; i++){
498	>	info[0].atoms[i]->setVel(vel);
499		}
500	+	}
501
502	<	if( the_globals->haveThermalTime() ){
503	<	simnfo->thermalTime = the_globals->getThermalTime();
504	<	}
502	>	void SimSetup::makeElement(double x, double y, double z){
503	>	int k;
504	>	AtomStamp* current_atom;
505	>	DirectionalAtom* dAtom;
506	>	double rotMat[3][3];
507	>	double pos[3];
508
509	<	// check for the temperature set flag
509	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
510	>	current_atom = comp_stamps[current_comp]->getAtom(k);
511	>	if (!current_atom->havePosition()){
512	>	sprintf(painCave.errMsg,
513	>	"SimSetup:initFromBass error.\n"
514	>	"\tComponent %s, atom %s does not have a position specified.\n"
515	>	"\tThe initialization routine is unable to give a start"
516	>	" position.\n",
517	>	comp_stamps[current_comp]->getID(), current_atom->getType());
518	>	painCave.isFatal = 1;
519	>	simError();
520	>	}
521
522	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
522	>	pos[0] = x + current_atom->getPosX();
523	>	pos[1] = y + current_atom->getPosY();
524	>	pos[2] = z + current_atom->getPosZ();
525
526	+	info[0].atoms[current_atom_ndx]->setPos(pos);
527
528	<	//   // make the longe range forces and the integrator
528	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
529	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
530
531	<	//   new AllLong( simnfo );
531	>	rotMat[0][0] = 1.0;
532	>	rotMat[0][1] = 0.0;
533	>	rotMat[0][2] = 0.0;
534
535	+	rotMat[1][0] = 0.0;
536	+	rotMat[1][1] = 1.0;
537	+	rotMat[1][2] = 0.0;
538
539	<	if( !strcmp( force_field, "TraPPE_Ex" ) ){
540	<	new Symplectic(simnfo, the_ff, the_extendedsystem);
541	<	std::cerr << "called new Symplecic\n";
687	<	fprintf( stderr, "called new Symplectic. stderr\n" );
688	<	}
689	<	else if( !strcmp( force_field, "LJ" ) ){
690	<	new Verlet( *simnfo, the_ff, the_extendedsystem );
691	<	std::cerr << "called new Verlet\n";
692	<	fprintf( stderr, "called new Verlet. stderr\n" );
693	<	}
694	<	else {
695	<	std::cerr << "I'm a bug.\n";
696	<	fprintf( stderr, "Ima bug. stderr %s\n", force_field);
697	<	}
698	<	#ifdef IS_MPI
699	<	mpiSim->mpiRefresh();
700	<	#endif
539	>	rotMat[2][0] = 0.0;
540	>	rotMat[2][1] = 0.0;
541	>	rotMat[2][2] = 1.0;
542
543	<	// initialize the Fortran
543	>	dAtom->setA(rotMat);
544	>	}
545
546	<
705	<	simnfo->refreshSim();
706	<
707	<	if( !strcmp( simnfo->mixingRule, "standard") ){
708	<	the_ff->initForceField( LB_MIXING_RULE );
546	>	current_atom_ndx++;
547		}
710	–	else if( !strcmp( simnfo->mixingRule, "explicit") ){
711	–	the_ff->initForceField( EXPLICIT_MIXING_RULE );
712	–	}
713	–	else{
714	–	sprintf( painCave.errMsg,
715	–	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
716	–	simnfo->mixingRule );
717	–	painCave.isFatal = 1;
718	–	simError();
719	–	}
548
549	+	current_mol++;
550	+	current_comp_mol++;
551
552	<	#ifdef IS_MPI
553	<	strcpy( checkPointMsg,
554	<	"Successfully intialized the mixingRule for Fortran." );
555	<	MPIcheckPoint();
726	<	#endif // is_mpi
552	>	if (current_comp_mol >= components_nmol[current_comp]){
553	>	current_comp_mol = 0;
554	>	current_comp++;
555	>	}
556		}
557
558
559	<	void SimSetup::makeMolecules( void ){
559	>	void SimSetup::gatherInfo(void){
560	>	int i;
561
562	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
563	<	molInit info;
734	<	DirectionalAtom* dAtom;
735	<	LinkedAssign* extras;
736	<	LinkedAssign* current_extra;
737	<	AtomStamp* currentAtom;
738	<	BondStamp* currentBond;
739	<	BendStamp* currentBend;
740	<	TorsionStamp* currentTorsion;
562	>	ensembleCase = -1;
563	>	ffCase = -1;
564
565	<	bond_pair* theBonds;
743	<	bend_set* theBends;
744	<	torsion_set* theTorsions;
565	>	// set the easy ones first
566
567	<
568	<	//init the forceField paramters
567	>	for (i = 0; i < nInfo; i++){
568	>	info[i].target_temp = globals->getTargetTemp();
569	>	info[i].dt = globals->getDt();
570	>	info[i].run_time = globals->getRunTime();
571	>	}
572	>	n_components = globals->getNComponents();
573
749	–	the_ff->readParams();
574
575	<
752	<	// init the atoms
575	>	// get the forceField
576
577	<	double ux, uy, uz, u, uSqr;
755	<
756	<	atomOffset = 0;
757	<	excludeOffset = 0;
758	<	for(i=0; i<simnfo->n_mol; i++){
759	<
760	<	stampID = the_molecules[i].getStampID();
577	>	strcpy(force_field, globals->getForceField());
578
579	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
580	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
581	<	info.nBends    = comp_stamps[stampID]->getNBends();
582	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
583	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
579	>	if (!strcasecmp(force_field, "DUFF")){
580	>	ffCase = FF_DUFF;
581	>	}
582	>	else if (!strcasecmp(force_field, "LJ")){
583	>	ffCase = FF_LJ;
584	>	}
585	>	else if (!strcasecmp(force_field, "EAM")){
586	>	ffCase = FF_EAM;
587	>	}
588	>	else{
589	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
590	>	force_field);
591	>	painCave.isFatal = 1;
592	>	simError();
593	>	}
594
595	<	info.myAtoms = &the_atoms[atomOffset];
769	<	info.myExcludes = &the_excludes[excludeOffset];
770	<	info.myBonds = new Bond*[info.nBonds];
771	<	info.myBends = new Bend*[info.nBends];
772	<	info.myTorsions = new Torsion*[info.nTorsions];
595	>	// get the ensemble
596
597	<	theBonds = new bond_pair[info.nBonds];
775	<	theBends = new bend_set[info.nBends];
776	<	theTorsions = new torsion_set[info.nTorsions];
777	<
778	<	// make the Atoms
779	<
780	<	for(j=0; j<info.nAtoms; j++){
781	<
782	<	currentAtom = comp_stamps[stampID]->getAtom( j );
783	<	if( currentAtom->haveOrientation() ){
784	<
785	<	dAtom = new DirectionalAtom(j + atomOffset);
786	<	simnfo->n_oriented++;
787	<	info.myAtoms[j] = dAtom;
788	<
789	<	ux = currentAtom->getOrntX();
790	<	uy = currentAtom->getOrntY();
791	<	uz = currentAtom->getOrntZ();
792	<
793	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
794	<
795	<	u = sqrt( uSqr );
796	<	ux = ux / u;
797	<	uy = uy / u;
798	<	uz = uz / u;
799	<
800	<	dAtom->setSUx( ux );
801	<	dAtom->setSUy( uy );
802	<	dAtom->setSUz( uz );
803	<	}
804	<	else{
805	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
806	<	}
807	<	info.myAtoms[j]->setType( currentAtom->getType() );
808	<
809	<	#ifdef IS_MPI
810	<
811	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
812	<
813	<	#endif // is_mpi
814	<	}
815	<
816	<	// make the bonds
817	<	for(j=0; j<info.nBonds; j++){
818	<
819	<	currentBond = comp_stamps[stampID]->getBond( j );
820	<	theBonds[j].a = currentBond->getA() + atomOffset;
821	<	theBonds[j].b = currentBond->getB() + atomOffset;
597	>	strcpy(ensemble, globals->getEnsemble());
598
599	<	exI = theBonds[j].a;
600	<	exJ = theBonds[j].b;
599	>	if (!strcasecmp(ensemble, "NVE")){
600	>	ensembleCase = NVE_ENS;
601	>	}
602	>	else if (!strcasecmp(ensemble, "NVT")){
603	>	ensembleCase = NVT_ENS;
604	>	}
605	>	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
606	>	ensembleCase = NPTi_ENS;
607	>	}
608	>	else if (!strcasecmp(ensemble, "NPTf")){
609	>	ensembleCase = NPTf_ENS;
610	>	}
611	>	else if (!strcasecmp(ensemble, "NPTxyz")){
612	>	ensembleCase = NPTxyz_ENS;
613	>	}
614	>	else{
615	>	sprintf(painCave.errMsg,
616	>	"SimSetup Warning. Unrecognized Ensemble -> %s, "
617	>	"reverting to NVE for this simulation.\n",
618	>	ensemble);
619	>	painCave.isFatal = 0;
620	>	simError();
621	>	strcpy(ensemble, "NVE");
622	>	ensembleCase = NVE_ENS;
623	>	}
624
625	<	// exclude_I must always be the smaller of the pair
626	<	if( exI > exJ ){
627	<	tempEx = exI;
628	<	exI = exJ;
629	<	exJ = tempEx;
625	>	for (i = 0; i < nInfo; i++){
626	>	strcpy(info[i].ensemble, ensemble);
627	>
628	>	// get the mixing rule
629	>
630	>	strcpy(info[i].mixingRule, globals->getMixingRule());
631	>	info[i].usePBC = globals->getPBC();
632	>	}
633	>
634	>	// get the components and calculate the tot_nMol and indvidual n_mol
635	>
636	>	the_components = globals->getComponents();
637	>	components_nmol = new int[n_components];
638	>
639	>
640	>	if (!globals->haveNMol()){
641	>	// we don't have the total number of molecules, so we assume it is
642	>	// given in each component
643	>
644	>	tot_nmol = 0;
645	>	for (i = 0; i < n_components; i++){
646	>	if (!the_components[i]->haveNMol()){
647	>	// we have a problem
648	>	sprintf(painCave.errMsg,
649	>	"SimSetup Error. No global NMol or component NMol"
650	>	" given. Cannot calculate the number of atoms.\n");
651	>	painCave.isFatal = 1;
652	>	simError();
653		}
832	–	#ifdef IS_MPI
833	–	tempEx = exI;
834	–	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
835	–	tempEx = exJ;
836	–	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
837	–
838	–	the_excludes[j+excludeOffset]->setPair( exI, exJ );
839	–	#else  // isn't MPI
654
655	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
656	<	#endif  //is_mpi
655	>	tot_nmol += the_components[i]->getNMol();
656	>	components_nmol[i] = the_components[i]->getNMol();
657		}
658	<	excludeOffset += info.nBonds;
658	>	}
659	>	else{
660	>	sprintf(painCave.errMsg,
661	>	"SimSetup error.\n"
662	>	"\tSorry, the ability to specify total"
663	>	" nMols and then give molfractions in the components\n"
664	>	"\tis not currently supported."
665	>	" Please give nMol in the components.\n");
666	>	painCave.isFatal = 1;
667	>	simError();
668	>	}
669
670	<	//make the bends
671	<	for(j=0; j<info.nBends; j++){
672	<
673	<	currentBend = comp_stamps[stampID]->getBend( j );
674	<	theBends[j].a = currentBend->getA() + atomOffset;
675	<	theBends[j].b = currentBend->getB() + atomOffset;
676	<	theBends[j].c = currentBend->getC() + atomOffset;
853	<
854	<	if( currentBend->haveExtras() ){
855	<
856	<	extras = currentBend->getExtras();
857	<	current_extra = extras;
858	<
859	<	while( current_extra != NULL ){
860	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
861	<
862	<	switch( current_extra->getType() ){
863	<
864	<	case 0:
865	<	theBends[j].ghost =
866	<	current_extra->getInt() + atomOffset;
867	<	theBends[j].isGhost = 1;
868	<	break;
869	<
870	<	case 1:
871	<	theBends[j].ghost =
872	<	(int)current_extra->getDouble() + atomOffset;
873	<	theBends[j].isGhost = 1;
874	<	break;
875	<
876	<	default:
877	<	sprintf( painCave.errMsg,
878	<	"SimSetup Error: ghostVectorSource was neither a "
879	<	"double nor an int.\n"
880	<	"-->Bend[%d] in %s\n",
881	<	j, comp_stamps[stampID]->getID() );
882	<	painCave.isFatal = 1;
883	<	simError();
884	<	}
885	<	}
886	<
887	<	else{
888	<
889	<	sprintf( painCave.errMsg,
890	<	"SimSetup Error: unhandled bend assignment:\n"
891	<	"    -->%s in Bend[%d] in %s\n",
892	<	current_extra->getlhs(),
893	<	j, comp_stamps[stampID]->getID() );
894	<	painCave.isFatal = 1;
895	<	simError();
896	<	}
897	<
898	<	current_extra = current_extra->getNext();
899	<	}
900	<	}
901	<
902	<	if( !theBends[j].isGhost ){
903	<
904	<	exI = theBends[j].a;
905	<	exJ = theBends[j].c;
906	<	}
907	<	else{
908	<
909	<	exI = theBends[j].a;
910	<	exJ = theBends[j].b;
911	<	}
912	<
913	<	// exclude_I must always be the smaller of the pair
914	<	if( exI > exJ ){
915	<	tempEx = exI;
916	<	exI = exJ;
917	<	exJ = tempEx;
918	<	}
919	<	#ifdef IS_MPI
920	<	tempEx = exI;
921	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
922	<	tempEx = exJ;
923	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
924	<
925	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
926	<	#else  // isn't MPI
927	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
928	<	#endif  //is_mpi
670	>	// set the status, sample, and thermal kick times
671	>
672	>	for (i = 0; i < nInfo; i++){
673	>	if (globals->haveSampleTime()){
674	>	info[i].sampleTime = globals->getSampleTime();
675	>	info[i].statusTime = info[i].sampleTime;
676	>	info[i].thermalTime = info[i].sampleTime;
677		}
678	<	excludeOffset += info.nBends;
678	>	else{
679	>	info[i].sampleTime = globals->getRunTime();
680	>	info[i].statusTime = info[i].sampleTime;
681	>	info[i].thermalTime = info[i].sampleTime;
682	>	}
683
684	<	for(j=0; j<info.nTorsions; j++){
685	<
686	<	currentTorsion = comp_stamps[stampID]->getTorsion( j );
935	<	theTorsions[j].a = currentTorsion->getA() + atomOffset;
936	<	theTorsions[j].b = currentTorsion->getB() + atomOffset;
937	<	theTorsions[j].c = currentTorsion->getC() + atomOffset;
938	<	theTorsions[j].d = currentTorsion->getD() + atomOffset;
939	<
940	<	exI = theTorsions[j].a;
941	<	exJ = theTorsions[j].d;
684	>	if (globals->haveStatusTime()){
685	>	info[i].statusTime = globals->getStatusTime();
686	>	}
687
688	<	// exclude_I must always be the smaller of the pair
689	<	if( exI > exJ ){
945	<	tempEx = exI;
946	<	exI = exJ;
947	<	exJ = tempEx;
948	<	}
949	<	#ifdef IS_MPI
950	<	tempEx = exI;
951	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
952	<	tempEx = exJ;
953	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
954	<
955	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
956	<	#else  // isn't MPI
957	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
958	<	#endif  //is_mpi
688	>	if (globals->haveThermalTime()){
689	>	info[i].thermalTime = globals->getThermalTime();
690		}
960	–	excludeOffset += info.nTorsions;
691
692	+	info[i].resetIntegrator = 0;
693	+	if( globals->haveResetTime() ){
694	+	info[i].resetTime = globals->getResetTime();
695	+	info[i].resetIntegrator = 1;
696	+	}
697	+
698	+	// check for the temperature set flag
699
700	<	// send the arrays off to the forceField for init.
700	>	if (globals->haveTempSet())
701	>	info[i].setTemp = globals->getTempSet();
702
703	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
966	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
967	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
968	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
703	>	// check for the extended State init
704
705	+	info[i].useInitXSstate = globals->getUseInitXSstate();
706	+	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
707	+
708	+	}
709	+
710	+	//setup seed for random number generator
711	+	int seedValue;
712
713	<	the_molecules[i].initialize( info );
713	>	if (globals->haveSeed()){
714	>	seedValue = globals->getSeed();
715
716	+	if(seedValue / 1E9 == 0){
717	+	sprintf(painCave.errMsg,
718	+	"Seed for sprng library should contain at least 9 digits\n"
719	+	"OOPSE will generate a seed for user\n");
720	+	painCave.isFatal = 0;
721	+	simError();
722
723	<	atomOffset += info.nAtoms;
724	<	delete[] theBonds;
725	<	delete[] theBends;
726	<	delete[] theTorsions;
723	>	//using seed generated by system instead of invalid seed set by user
724	>	#ifndef IS_MPI
725	>	seedValue = make_sprng_seed();
726	>	#else
727	>	if (worldRank == 0){
728	>	seedValue = make_sprng_seed();
729	>	}
730	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
731	>	#endif
732	>	}
733	>	}//end of if branch of globals->haveSeed()
734	>	else{
735	>
736	>	#ifndef IS_MPI
737	>	seedValue = make_sprng_seed();
738	>	#else
739	>	if (worldRank == 0){
740	>	seedValue = make_sprng_seed();
741	>	}
742	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
743	>	#endif
744	>	}//end of globals->haveSeed()
745	>
746	>	for (int i = 0; i < nInfo; i++){
747	>	info[i].setSeed(seedValue);
748		}
749
750		#ifdef IS_MPI
751	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
751	>	strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n");
752		MPIcheckPoint();
753		#endif // is_mpi
754	+	}
755
756	<	// clean up the forcefield
757	<	the_ff->calcRcut();
758	<	the_ff->cleanMe();
756	>
757	>	void SimSetup::finalInfoCheck(void){
758	>	int index;
759	>	int usesDipoles;
760	>	int i;
761
762	<	}
762	>	for (i = 0; i < nInfo; i++){
763	>	// check electrostatic parameters
764
765	<	void SimSetup::initFromBass( void ){
765	>	index = 0;
766	>	usesDipoles = 0;
767	>	while ((index < info[i].n_atoms) && !usesDipoles){
768	>	usesDipoles = (info[i].atoms[index])->hasDipole();
769	>	index++;
770	>	}
771
772	<	int i, j, k;
773	<	int n_cells;
774	<	double cellx, celly, cellz;
775	<	double temp1, temp2, temp3;
997	<	int n_per_extra;
998	<	int n_extra;
999	<	int have_extra, done;
772	>	#ifdef IS_MPI
773	>	int myUse = usesDipoles;
774	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
775	>	#endif //is_mpi
776
777	<	temp1 = (double)tot_nmol / 4.0;
1002	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
1003	<	temp3 = ceil( temp2 );
777	>	double theEcr, theEst;
778
779	<	have_extra =0;
780	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1007	<	have_extra =1;
779	>	if (globals->getUseRF()){
780	>	info[i].useReactionField = 1;
781
782	<	n_cells = (int)temp3 - 1;
783	<	cellx = simnfo->box_x / temp3;
784	<	celly = simnfo->box_y / temp3;
785	<	cellz = simnfo->box_z / temp3;
786	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
787	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
788	<	n_per_extra = (int)ceil( temp1 );
782	>	if (!globals->haveECR()){
783	>	sprintf(painCave.errMsg,
784	>	"SimSetup Warning: using default value of 1/2 the smallest "
785	>	"box length for the electrostaticCutoffRadius.\n"
786	>	"I hope you have a very fast processor!\n");
787	>	painCave.isFatal = 0;
788	>	simError();
789	>	double smallest;
790	>	smallest = info[i].boxL[0];
791	>	if (info[i].boxL[1] <= smallest)
792	>	smallest = info[i].boxL[1];
793	>	if (info[i].boxL[2] <= smallest)
794	>	smallest = info[i].boxL[2];
795	>	theEcr = 0.5 * smallest;
796	>	}
797	>	else{
798	>	theEcr = globals->getECR();
799	>	}
800
801	<	if( n_per_extra > 4){
802	<	sprintf( painCave.errMsg,
803	<	"SimSetup error. There has been an error in constructing"
804	<	" the non-complete lattice.\n" );
805	<	painCave.isFatal = 1;
806	<	simError();
807	<	}
808	<	}
809	<	else{
810	<	n_cells = (int)temp3;
811	<	cellx = simnfo->box_x / temp3;
1028	<	celly = simnfo->box_y / temp3;
1029	<	cellz = simnfo->box_z / temp3;
1030	<	}
801	>	if (!globals->haveEST()){
802	>	sprintf(painCave.errMsg,
803	>	"SimSetup Warning: using default value of 0.05 * the "
804	>	"electrostaticCutoffRadius for the electrostaticSkinThickness\n");
805	>	painCave.isFatal = 0;
806	>	simError();
807	>	theEst = 0.05 * theEcr;
808	>	}
809	>	else{
810	>	theEst = globals->getEST();
811	>	}
812
813	<	current_mol = 0;
1033	<	current_comp_mol = 0;
1034	<	current_comp = 0;
1035	<	current_atom_ndx = 0;
813	>	info[i].setDefaultEcr(theEcr, theEst);
814
815	<	for( i=0; i < n_cells ; i++ ){
816	<	for( j=0; j < n_cells; j++ ){
817	<	for( k=0; k < n_cells; k++ ){
815	>	if (!globals->haveDielectric()){
816	>	sprintf(painCave.errMsg,
817	>	"SimSetup Error: You are trying to use Reaction Field without"
818	>	"setting a dielectric constant!\n");
819	>	painCave.isFatal = 1;
820	>	simError();
821	>	}
822	>	info[i].dielectric = globals->getDielectric();
823	>	}
824	>	else{
825	>	if (usesDipoles){
826	>	if (!globals->haveECR()){
827	>	sprintf(painCave.errMsg,
828	>	"SimSetup Warning: using default value of 1/2 the smallest "
829	>	"box length for the electrostaticCutoffRadius.\n"
830	>	"I hope you have a very fast processor!\n");
831	>	painCave.isFatal = 0;
832	>	simError();
833	>	double smallest;
834	>	smallest = info[i].boxL[0];
835	>	if (info[i].boxL[1] <= smallest)
836	>	smallest = info[i].boxL[1];
837	>	if (info[i].boxL[2] <= smallest)
838	>	smallest = info[i].boxL[2];
839	>	theEcr = 0.5 * smallest;
840	>	}
841	>	else{
842	>	theEcr = globals->getECR();
843	>	}
844
845	<	makeElement( i * cellx,
846	<	j * celly,
847	<	k * cellz );
845	>	if (!globals->haveEST()){
846	>	sprintf(painCave.errMsg,
847	>	"SimSetup Warning: using default value of 0.05 * the "
848	>	"electrostaticCutoffRadius for the "
849	>	"electrostaticSkinThickness\n");
850	>	painCave.isFatal = 0;
851	>	simError();
852	>	theEst = 0.05 * theEcr;
853	>	}
854	>	else{
855	>	theEst = globals->getEST();
856	>	}
857
858	<	makeElement( i * cellx + 0.5 * cellx,
1046	<	j * celly + 0.5 * celly,
1047	<	k * cellz );
1048	<
1049	<	makeElement( i * cellx,
1050	<	j * celly + 0.5 * celly,
1051	<	k * cellz + 0.5 * cellz );
1052	<
1053	<	makeElement( i * cellx + 0.5 * cellx,
1054	<	j * celly,
1055	<	k * cellz + 0.5 * cellz );
858	>	info[i].setDefaultEcr(theEcr, theEst);
859		}
860		}
861	+
862	+	if( !initSuspend )
863	+	info[i].checkCutOffs();
864		}
865
866	<	if( have_extra ){
867	<	done = 0;
866	>	#ifdef IS_MPI
867	>	strcpy(checkPointMsg, "post processing checks out");
868	>	MPIcheckPoint();
869	>	#endif // is_mpi
870	>	}
871
872	<	int start_ndx;
873	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1065	<	for( j=0; j < (n_cells+1) && !done; j++ ){
872	>	void SimSetup::initSystemCoords(void){
873	>	int i;
874
875	<	if( i < n_cells ){
875	>	char* inName;
876
877	<	if( j < n_cells ){
1070	<	start_ndx = n_cells;
1071	<	}
1072	<	else start_ndx = 0;
1073	<	}
1074	<	else start_ndx = 0;
877	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
878
879	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
879	>	for (i = 0; i < info[0].n_atoms; i++)
880	>	info[0].atoms[i]->setCoords();
881
882	<	makeElement( i * cellx,
883	<	j * celly,
884	<	k * cellz );
885	<	done = ( current_mol >= tot_nmol );
886	<
887	<	if( !done && n_per_extra > 1 ){
888	<	makeElement( i * cellx + 0.5 * cellx,
889	<	j * celly + 0.5 * celly,
1086	<	k * cellz );
1087	<	done = ( current_mol >= tot_nmol );
1088	<	}
1089	<
1090	<	if( !done && n_per_extra > 2){
1091	<	makeElement( i * cellx,
1092	<	j * celly + 0.5 * celly,
1093	<	k * cellz + 0.5 * cellz );
1094	<	done = ( current_mol >= tot_nmol );
1095	<	}
1096	<
1097	<	if( !done && n_per_extra > 3){
1098	<	makeElement( i * cellx + 0.5 * cellx,
1099	<	j * celly,
1100	<	k * cellz + 0.5 * cellz );
1101	<	done = ( current_mol >= tot_nmol );
1102	<	}
1103	<	}
1104	<	}
882	>	if (globals->haveInitialConfig()){
883	>	InitializeFromFile* fileInit;
884	>	#ifdef IS_MPI // is_mpi
885	>	if (worldRank == 0){
886	>	#endif //is_mpi
887	>	inName = globals->getInitialConfig();
888	>	fileInit = new InitializeFromFile(inName);
889	>	#ifdef IS_MPI
890		}
891	+	else
892	+	fileInit = new InitializeFromFile(NULL);
893	+	#endif
894	+	fileInit->readInit(info); // default velocities on
895	+
896	+	delete fileInit;
897		}
898	+	else{
899	+	#ifdef IS_MPI
900
901	+	// no init from bass
902
903	<	for( i=0; i<simnfo->n_atoms; i++ ){
904	<	simnfo->atoms[i]->set_vx( 0.0 );
905	<	simnfo->atoms[i]->set_vy( 0.0 );
906	<	simnfo->atoms[i]->set_vz( 0.0 );
1113	<	}
1114	<	}
903	>	sprintf(painCave.errMsg,
904	>	"Cannot intialize a parallel simulation without an initial configuration file.\n");
905	>	painCave.isFatal = 1;;
906	>	simError();
907
908	<	void SimSetup::makeElement( double x, double y, double z ){
908	>	#else
909
910	<	int k;
1119	<	AtomStamp* current_atom;
1120	<	DirectionalAtom* dAtom;
1121	<	double rotMat[3][3];
910	>	initFromBass();
911
1123	–	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
912
913	<	current_atom = comp_stamps[current_comp]->getAtom( k );
914	<	if( !current_atom->havePosition() ){
1127	<	sprintf( painCave.errMsg,
1128	<	"SimSetup:initFromBass error.\n"
1129	<	"\tComponent %s, atom %s does not have a position specified.\n"
1130	<	"\tThe initialization routine is unable to give a start"
1131	<	" position.\n",
1132	<	comp_stamps[current_comp]->getID(),
1133	<	current_atom->getType() );
1134	<	painCave.isFatal = 1;
1135	<	simError();
1136	<	}
913	>	#endif
914	>	}
915
916	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
917	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
918	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
916	>	#ifdef IS_MPI
917	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
918	>	MPIcheckPoint();
919	>	#endif // is_mpi
920	>	}
921
1142	–	if( the_atoms[current_atom_ndx]->isDirectional() ){
922
923	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
923	>	void SimSetup::makeOutNames(void){
924	>	int k;
925
1146	–	rotMat[0][0] = 1.0;
1147	–	rotMat[0][1] = 0.0;
1148	–	rotMat[0][2] = 0.0;
926
927	<	rotMat[1][0] = 0.0;
928	<	rotMat[1][1] = 1.0;
929	<	rotMat[1][2] = 0.0;
927	>	for (k = 0; k < nInfo; k++){
928	>	#ifdef IS_MPI
929	>	if (worldRank == 0){
930	>	#endif // is_mpi
931
932	<	rotMat[2][0] = 0.0;
933	<	rotMat[2][1] = 0.0;
934	<	rotMat[2][2] = 1.0;
932	>	if (globals->haveFinalConfig()){
933	>	strcpy(info[k].finalName, globals->getFinalConfig());
934	>	}
935	>	else{
936	>	strcpy(info[k].finalName, inFileName);
937	>	char* endTest;
938	>	int nameLength = strlen(info[k].finalName);
939	>	endTest = &(info[k].finalName[nameLength - 5]);
940	>	if (!strcmp(endTest, ".bass")){
941	>	strcpy(endTest, ".eor");
942	>	}
943	>	else if (!strcmp(endTest, ".BASS")){
944	>	strcpy(endTest, ".eor");
945	>	}
946	>	else{
947	>	endTest = &(info[k].finalName[nameLength - 4]);
948	>	if (!strcmp(endTest, ".bss")){
949	>	strcpy(endTest, ".eor");
950	>	}
951	>	else if (!strcmp(endTest, ".mdl")){
952	>	strcpy(endTest, ".eor");
953	>	}
954	>	else{
955	>	strcat(info[k].finalName, ".eor");
956	>	}
957	>	}
958	>	}
959
960	<	dAtom->setA( rotMat );
960	>	// make the sample and status out names
961	>
962	>	strcpy(info[k].sampleName, inFileName);
963	>	char* endTest;
964	>	int nameLength = strlen(info[k].sampleName);
965	>	endTest = &(info[k].sampleName[nameLength - 5]);
966	>	if (!strcmp(endTest, ".bass")){
967	>	strcpy(endTest, ".dump");
968	>	}
969	>	else if (!strcmp(endTest, ".BASS")){
970	>	strcpy(endTest, ".dump");
971	>	}
972	>	else{
973	>	endTest = &(info[k].sampleName[nameLength - 4]);
974	>	if (!strcmp(endTest, ".bss")){
975	>	strcpy(endTest, ".dump");
976	>	}
977	>	else if (!strcmp(endTest, ".mdl")){
978	>	strcpy(endTest, ".dump");
979	>	}
980	>	else{
981	>	strcat(info[k].sampleName, ".dump");
982	>	}
983	>	}
984	>
985	>	strcpy(info[k].statusName, inFileName);
986	>	nameLength = strlen(info[k].statusName);
987	>	endTest = &(info[k].statusName[nameLength - 5]);
988	>	if (!strcmp(endTest, ".bass")){
989	>	strcpy(endTest, ".stat");
990	>	}
991	>	else if (!strcmp(endTest, ".BASS")){
992	>	strcpy(endTest, ".stat");
993	>	}
994	>	else{
995	>	endTest = &(info[k].statusName[nameLength - 4]);
996	>	if (!strcmp(endTest, ".bss")){
997	>	strcpy(endTest, ".stat");
998	>	}
999	>	else if (!strcmp(endTest, ".mdl")){
1000	>	strcpy(endTest, ".stat");
1001	>	}
1002	>	else{
1003	>	strcat(info[k].statusName, ".stat");
1004	>	}
1005	>	}
1006	>
1007	>	#ifdef IS_MPI
1008	>
1009		}
1010	+	#endif // is_mpi
1011	+	}
1012	+	}
1013
1014	<	current_atom_ndx++;
1014	>
1015	>	void SimSetup::sysObjectsCreation(void){
1016	>	int i, k;
1017	>
1018	>	// create the forceField
1019	>
1020	>	createFF();
1021	>
1022	>	// extract componentList
1023	>
1024	>	compList();
1025	>
1026	>	// calc the number of atoms, bond, bends, and torsions
1027	>
1028	>	calcSysValues();
1029	>
1030	>	#ifdef IS_MPI
1031	>	// divide the molecules among the processors
1032	>
1033	>	mpiMolDivide();
1034	>	#endif //is_mpi
1035	>
1036	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1037	>
1038	>	makeSysArrays();
1039	>
1040	>	// make and initialize the molecules (all but atomic coordinates)
1041	>
1042	>	makeMolecules();
1043	>
1044	>	for (k = 0; k < nInfo; k++){
1045	>	info[k].identArray = new int[info[k].n_atoms];
1046	>	for (i = 0; i < info[k].n_atoms; i++){
1047	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1048	>	}
1049		}
1050	+	}
1051
1164	–	current_mol++;
1165	–	current_comp_mol++;
1052
1053	<	if( current_comp_mol >= components_nmol[current_comp] ){
1053	>	void SimSetup::createFF(void){
1054	>	switch (ffCase){
1055	>	case FF_DUFF:
1056	>	the_ff = new DUFF();
1057	>	break;
1058
1059	<	current_comp_mol = 0;
1060	<	current_comp++;
1059	>	case FF_LJ:
1060	>	the_ff = new LJFF();
1061	>	break;
1062	>
1063	>	case FF_EAM:
1064	>	the_ff = new EAM_FF();
1065	>	break;
1066	>
1067	>	default:
1068	>	sprintf(painCave.errMsg,
1069	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1070	>	painCave.isFatal = 1;
1071	>	simError();
1072	>	}
1073	>
1074	>	#ifdef IS_MPI
1075	>	strcpy(checkPointMsg, "ForceField creation successful");
1076	>	MPIcheckPoint();
1077	>	#endif // is_mpi
1078	>	}
1079	>
1080	>
1081	>	void SimSetup::compList(void){
1082	>	int i;
1083	>	char* id;
1084	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1085	>	LinkedMolStamp* currentStamp = NULL;
1086	>	comp_stamps = new MoleculeStamp * [n_components];
1087	>
1088	>	// make an array of molecule stamps that match the components used.
1089	>	// also extract the used stamps out into a separate linked list
1090	>
1091	>	for (i = 0; i < nInfo; i++){
1092	>	info[i].nComponents = n_components;
1093	>	info[i].componentsNmol = components_nmol;
1094	>	info[i].compStamps = comp_stamps;
1095	>	info[i].headStamp = headStamp;
1096	>	}
1097	>
1098	>
1099	>	for (i = 0; i < n_components; i++){
1100	>	id = the_components[i]->getType();
1101	>	comp_stamps[i] = NULL;
1102	>
1103	>	// check to make sure the component isn't already in the list
1104	>
1105	>	comp_stamps[i] = headStamp->match(id);
1106	>	if (comp_stamps[i] == NULL){
1107	>	// extract the component from the list;
1108	>
1109	>	currentStamp = stamps->extractMolStamp(id);
1110	>	if (currentStamp == NULL){
1111	>	sprintf(painCave.errMsg,
1112	>	"SimSetup error: Component \"%s\" was not found in the "
1113	>	"list of declared molecules\n",
1114	>	id);
1115	>	painCave.isFatal = 1;
1116	>	simError();
1117	>	}
1118	>
1119	>	headStamp->add(currentStamp);
1120	>	comp_stamps[i] = headStamp->match(id);
1121	>	}
1122	>	}
1123	>
1124	>	#ifdef IS_MPI
1125	>	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1126	>	MPIcheckPoint();
1127	>	#endif // is_mpi
1128	>	}
1129	>
1130	>	void SimSetup::calcSysValues(void){
1131	>	int i;
1132	>
1133	>	int* molMembershipArray;
1134	>
1135	>	tot_atoms = 0;
1136	>	tot_bonds = 0;
1137	>	tot_bends = 0;
1138	>	tot_torsions = 0;
1139	>	for (i = 0; i < n_components; i++){
1140	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1141	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1142	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1143	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1144	>	}
1145	>
1146	>	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1147	>	molMembershipArray = new int[tot_atoms];
1148	>
1149	>	for (i = 0; i < nInfo; i++){
1150	>	info[i].n_atoms = tot_atoms;
1151	>	info[i].n_bonds = tot_bonds;
1152	>	info[i].n_bends = tot_bends;
1153	>	info[i].n_torsions = tot_torsions;
1154	>	info[i].n_SRI = tot_SRI;
1155	>	info[i].n_mol = tot_nmol;
1156	>
1157	>	info[i].molMembershipArray = molMembershipArray;
1158	>	}
1159	>	}
1160	>
1161	>	#ifdef IS_MPI
1162	>
1163	>	void SimSetup::mpiMolDivide(void){
1164	>	int i, j, k;
1165	>	int localMol, allMol;
1166	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1167	>
1168	>	mpiSim = new mpiSimulation(info);
1169	>
1170	>	globalIndex = mpiSim->divideLabor();
1171	>
1172	>	// set up the local variables
1173	>
1174	>	mol2proc = mpiSim->getMolToProcMap();
1175	>	molCompType = mpiSim->getMolComponentType();
1176	>
1177	>	allMol = 0;
1178	>	localMol = 0;
1179	>	local_atoms = 0;
1180	>	local_bonds = 0;
1181	>	local_bends = 0;
1182	>	local_torsions = 0;
1183	>	globalAtomIndex = 0;
1184	>
1185	>
1186	>	for (i = 0; i < n_components; i++){
1187	>	for (j = 0; j < components_nmol[i]; j++){
1188	>	if (mol2proc[allMol] == worldRank){
1189	>	local_atoms += comp_stamps[i]->getNAtoms();
1190	>	local_bonds += comp_stamps[i]->getNBonds();
1191	>	local_bends += comp_stamps[i]->getNBends();
1192	>	local_torsions += comp_stamps[i]->getNTorsions();
1193	>	localMol++;
1194	>	}
1195	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1196	>	info[0].molMembershipArray[globalAtomIndex] = allMol;
1197	>	globalAtomIndex++;
1198	>	}
1199	>
1200	>	allMol++;
1201	>	}
1202	>	}
1203	>	local_SRI = local_bonds + local_bends + local_torsions;
1204	>
1205	>	info[0].n_atoms = mpiSim->getMyNlocal();
1206	>
1207	>	if (local_atoms != info[0].n_atoms){
1208	>	sprintf(painCave.errMsg,
1209	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1210	>	" localAtom (%d) are not equal.\n",
1211	>	info[0].n_atoms, local_atoms);
1212	>	painCave.isFatal = 1;
1213	>	simError();
1214	>	}
1215	>
1216	>	info[0].n_bonds = local_bonds;
1217	>	info[0].n_bends = local_bends;
1218	>	info[0].n_torsions = local_torsions;
1219	>	info[0].n_SRI = local_SRI;
1220	>	info[0].n_mol = localMol;
1221	>
1222	>	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1223	>	MPIcheckPoint();
1224	>	}
1225	>
1226	>	#endif // is_mpi
1227	>
1228	>
1229	>	void SimSetup::makeSysArrays(void){
1230	>
1231	>	#ifndef IS_MPI
1232	>	int k, j;
1233	>	#endif // is_mpi
1234	>	int i, l;
1235	>
1236	>	Atom** the_atoms;
1237	>	Molecule* the_molecules;
1238	>	Exclude** the_excludes;
1239	>
1240	>
1241	>	for (l = 0; l < nInfo; l++){
1242	>	// create the atom and short range interaction arrays
1243	>
1244	>	the_atoms = new Atom * [info[l].n_atoms];
1245	>	the_molecules = new Molecule[info[l].n_mol];
1246	>	int molIndex;
1247	>
1248	>	// initialize the molecule's stampID's
1249	>
1250	>	#ifdef IS_MPI
1251	>
1252	>
1253	>	molIndex = 0;
1254	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1255	>	if (mol2proc[i] == worldRank){
1256	>	the_molecules[molIndex].setStampID(molCompType[i]);
1257	>	the_molecules[molIndex].setMyIndex(molIndex);
1258	>	the_molecules[molIndex].setGlobalIndex(i);
1259	>	molIndex++;
1260	>	}
1261	>	}
1262	>
1263	>	#else // is_mpi
1264	>
1265	>	molIndex = 0;
1266	>	globalAtomIndex = 0;
1267	>	for (i = 0; i < n_components; i++){
1268	>	for (j = 0; j < components_nmol[i]; j++){
1269	>	the_molecules[molIndex].setStampID(i);
1270	>	the_molecules[molIndex].setMyIndex(molIndex);
1271	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1272	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1273	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1274	>	globalAtomIndex++;
1275	>	}
1276	>	molIndex++;
1277	>	}
1278	>	}
1279	>
1280	>
1281	>	#endif // is_mpi
1282	>
1283	>
1284	>	if (info[l].n_SRI){
1285	>	Exclude::createArray(info[l].n_SRI);
1286	>	the_excludes = new Exclude * [info[l].n_SRI];
1287	>	for (int ex = 0; ex < info[l].n_SRI; ex++){
1288	>	the_excludes[ex] = new Exclude(ex);
1289	>	}
1290	>	info[l].globalExcludes = new int;
1291	>	info[l].n_exclude = info[l].n_SRI;
1292	>	}
1293	>	else{
1294	>	Exclude::createArray(1);
1295	>	the_excludes = new Exclude * ;
1296	>	the_excludes[0] = new Exclude(0);
1297	>	the_excludes[0]->setPair(0, 0);
1298	>	info[l].globalExcludes = new int;
1299	>	info[l].globalExcludes[0] = 0;
1300	>	info[l].n_exclude = 0;
1301	>	}
1302	>
1303	>	// set the arrays into the SimInfo object
1304	>
1305	>	info[l].atoms = the_atoms;
1306	>	info[l].molecules = the_molecules;
1307	>	info[l].nGlobalExcludes = 0;
1308	>	info[l].excludes = the_excludes;
1309	>
1310	>	the_ff->setSimInfo(info);
1311		}
1312		}
1313	+
1314	+	void SimSetup::makeIntegrator(void){
1315	+	int k;
1316	+
1317	+	NVE<RealIntegrator>* myNVE = NULL;
1318	+	NVT<RealIntegrator>* myNVT = NULL;
1319	+	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1320	+	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1321	+	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1322	+
1323	+	for (k = 0; k < nInfo; k++){
1324	+	switch (ensembleCase){
1325	+	case NVE_ENS:
1326	+	if (globals->haveZconstraints()){
1327	+	setupZConstraint(info[k]);
1328	+	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1329	+	}
1330	+	else{
1331	+	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1332	+	}
1333	+
1334	+	info->the_integrator = myNVE;
1335	+	break;
1336	+
1337	+	case NVT_ENS:
1338	+	if (globals->haveZconstraints()){
1339	+	setupZConstraint(info[k]);
1340	+	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1341	+	}
1342	+	else
1343	+	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1344	+
1345	+	myNVT->setTargetTemp(globals->getTargetTemp());
1346	+
1347	+	if (globals->haveTauThermostat())
1348	+	myNVT->setTauThermostat(globals->getTauThermostat());
1349	+	else{
1350	+	sprintf(painCave.errMsg,
1351	+	"SimSetup error: If you use the NVT\n"
1352	+	"    ensemble, you must set tauThermostat.\n");
1353	+	painCave.isFatal = 1;
1354	+	simError();
1355	+	}
1356	+
1357	+	info->the_integrator = myNVT;
1358	+	break;
1359	+
1360	+	case NPTi_ENS:
1361	+	if (globals->haveZconstraints()){
1362	+	setupZConstraint(info[k]);
1363	+	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1364	+	}
1365	+	else
1366	+	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1367	+
1368	+	myNPTi->setTargetTemp(globals->getTargetTemp());
1369	+
1370	+	if (globals->haveTargetPressure())
1371	+	myNPTi->setTargetPressure(globals->getTargetPressure());
1372	+	else{
1373	+	sprintf(painCave.errMsg,
1374	+	"SimSetup error: If you use a constant pressure\n"
1375	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1376	+	painCave.isFatal = 1;
1377	+	simError();
1378	+	}
1379	+
1380	+	if (globals->haveTauThermostat())
1381	+	myNPTi->setTauThermostat(globals->getTauThermostat());
1382	+	else{
1383	+	sprintf(painCave.errMsg,
1384	+	"SimSetup error: If you use an NPT\n"
1385	+	"    ensemble, you must set tauThermostat.\n");
1386	+	painCave.isFatal = 1;
1387	+	simError();
1388	+	}
1389	+
1390	+	if (globals->haveTauBarostat())
1391	+	myNPTi->setTauBarostat(globals->getTauBarostat());
1392	+	else{
1393	+	sprintf(painCave.errMsg,
1394	+	"SimSetup error: If you use an NPT\n"
1395	+	"    ensemble, you must set tauBarostat.\n");
1396	+	painCave.isFatal = 1;
1397	+	simError();
1398	+	}
1399	+
1400	+	info->the_integrator = myNPTi;
1401	+	break;
1402	+
1403	+	case NPTf_ENS:
1404	+	if (globals->haveZconstraints()){
1405	+	setupZConstraint(info[k]);
1406	+	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1407	+	}
1408	+	else
1409	+	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1410	+
1411	+	myNPTf->setTargetTemp(globals->getTargetTemp());
1412	+
1413	+	if (globals->haveTargetPressure())
1414	+	myNPTf->setTargetPressure(globals->getTargetPressure());
1415	+	else{
1416	+	sprintf(painCave.errMsg,
1417	+	"SimSetup error: If you use a constant pressure\n"
1418	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1419	+	painCave.isFatal = 1;
1420	+	simError();
1421	+	}
1422	+
1423	+	if (globals->haveTauThermostat())
1424	+	myNPTf->setTauThermostat(globals->getTauThermostat());
1425	+
1426	+	else{
1427	+	sprintf(painCave.errMsg,
1428	+	"SimSetup error: If you use an NPT\n"
1429	+	"    ensemble, you must set tauThermostat.\n");
1430	+	painCave.isFatal = 1;
1431	+	simError();
1432	+	}
1433	+
1434	+	if (globals->haveTauBarostat())
1435	+	myNPTf->setTauBarostat(globals->getTauBarostat());
1436	+
1437	+	else{
1438	+	sprintf(painCave.errMsg,
1439	+	"SimSetup error: If you use an NPT\n"
1440	+	"    ensemble, you must set tauBarostat.\n");
1441	+	painCave.isFatal = 1;
1442	+	simError();
1443	+	}
1444	+
1445	+	info->the_integrator = myNPTf;
1446	+	break;
1447	+
1448	+	case NPTxyz_ENS:
1449	+	if (globals->haveZconstraints()){
1450	+	setupZConstraint(info[k]);
1451	+	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1452	+	}
1453	+	else
1454	+	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1455	+
1456	+	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1457	+
1458	+	if (globals->haveTargetPressure())
1459	+	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1460	+	else{
1461	+	sprintf(painCave.errMsg,
1462	+	"SimSetup error: If you use a constant pressure\n"
1463	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1464	+	painCave.isFatal = 1;
1465	+	simError();
1466	+	}
1467	+
1468	+	if (globals->haveTauThermostat())
1469	+	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1470	+	else{
1471	+	sprintf(painCave.errMsg,
1472	+	"SimSetup error: If you use an NPT\n"
1473	+	"    ensemble, you must set tauThermostat.\n");
1474	+	painCave.isFatal = 1;
1475	+	simError();
1476	+	}
1477	+
1478	+	if (globals->haveTauBarostat())
1479	+	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1480	+	else{
1481	+	sprintf(painCave.errMsg,
1482	+	"SimSetup error: If you use an NPT\n"
1483	+	"    ensemble, you must set tauBarostat.\n");
1484	+	painCave.isFatal = 1;
1485	+	simError();
1486	+	}
1487	+
1488	+	info->the_integrator = myNPTxyz;
1489	+	break;
1490	+
1491	+	default:
1492	+	sprintf(painCave.errMsg,
1493	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1494	+	painCave.isFatal = 1;
1495	+	simError();
1496	+	}
1497	+	}
1498	+	}
1499	+
1500	+	void SimSetup::initFortran(void){
1501	+	info[0].refreshSim();
1502	+
1503	+	if (!strcmp(info[0].mixingRule, "standard")){
1504	+	the_ff->initForceField(LB_MIXING_RULE);
1505	+	}
1506	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1507	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1508	+	}
1509	+	else{
1510	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1511	+	info[0].mixingRule);
1512	+	painCave.isFatal = 1;
1513	+	simError();
1514	+	}
1515	+
1516	+
1517	+	#ifdef IS_MPI
1518	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1519	+	MPIcheckPoint();
1520	+	#endif // is_mpi
1521	+	}
1522	+
1523	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1524	+	int nZConstraints;
1525	+	ZconStamp** zconStamp;
1526	+
1527	+	if (globals->haveZconstraintTime()){
1528	+	//add sample time of z-constraint  into SimInfo's property list
1529	+	DoubleData* zconsTimeProp = new DoubleData();
1530	+	zconsTimeProp->setID(ZCONSTIME_ID);
1531	+	zconsTimeProp->setData(globals->getZconsTime());
1532	+	theInfo.addProperty(zconsTimeProp);
1533	+	}
1534	+	else{
1535	+	sprintf(painCave.errMsg,
1536	+	"ZConstraint error: If you use an ZConstraint\n"
1537	+	" , you must set sample time.\n");
1538	+	painCave.isFatal = 1;
1539	+	simError();
1540	+	}
1541	+
1542	+	//push zconsTol into siminfo, if user does not specify
1543	+	//value for zconsTol, a default value will be used
1544	+	DoubleData* zconsTol = new DoubleData();
1545	+	zconsTol->setID(ZCONSTOL_ID);
1546	+	if (globals->haveZconsTol()){
1547	+	zconsTol->setData(globals->getZconsTol());
1548	+	}
1549	+	else{
1550	+	double defaultZConsTol = 0.01;
1551	+	sprintf(painCave.errMsg,
1552	+	"ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n"
1553	+	" , default value %f is used.\n",
1554	+	defaultZConsTol);
1555	+	painCave.isFatal = 0;
1556	+	simError();
1557	+
1558	+	zconsTol->setData(defaultZConsTol);
1559	+	}
1560	+	theInfo.addProperty(zconsTol);
1561	+
1562	+	//set Force Subtraction Policy
1563	+	StringData* zconsForcePolicy = new StringData();
1564	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1565	+
1566	+	if (globals->haveZconsForcePolicy()){
1567	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1568	+	}
1569	+	else{
1570	+	sprintf(painCave.errMsg,
1571	+	"ZConstraint Warning: User does not set force Subtraction policy, "
1572	+	"PolicyByMass is used\n");
1573	+	painCave.isFatal = 0;
1574	+	simError();
1575	+	zconsForcePolicy->setData("BYMASS");
1576	+	}
1577	+
1578	+	theInfo.addProperty(zconsForcePolicy);
1579	+
1580	+	//Determine the name of ouput file and add it into SimInfo's property list
1581	+	//Be careful, do not use inFileName, since it is a pointer which
1582	+	//point to a string at master node, and slave nodes do not contain that string
1583	+
1584	+	string zconsOutput(theInfo.finalName);
1585	+
1586	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1587	+
1588	+	StringData* zconsFilename = new StringData();
1589	+	zconsFilename->setID(ZCONSFILENAME_ID);
1590	+	zconsFilename->setData(zconsOutput);
1591	+
1592	+	theInfo.addProperty(zconsFilename);
1593	+
1594	+	//setup index, pos and other parameters of z-constraint molecules
1595	+	nZConstraints = globals->getNzConstraints();
1596	+	theInfo.nZconstraints = nZConstraints;
1597	+
1598	+	zconStamp = globals->getZconStamp();
1599	+	ZConsParaItem tempParaItem;
1600	+
1601	+	ZConsParaData* zconsParaData = new ZConsParaData();
1602	+	zconsParaData->setID(ZCONSPARADATA_ID);
1603	+
1604	+	for (int i = 0; i < nZConstraints; i++){
1605	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1606	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1607	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1608	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1609	+
1610	+	zconsParaData->addItem(tempParaItem);
1611	+	}
1612	+
1613	+	//check the uniqueness of index
1614	+	if(!zconsParaData->isIndexUnique()){
1615	+	sprintf(painCave.errMsg,
1616	+	"ZConstraint Error: molIndex is not unique\n");
1617	+	painCave.isFatal = 1;
1618	+	simError();
1619	+	}
1620	+
1621	+	//sort the parameters by index of molecules
1622	+	zconsParaData->sortByIndex();
1623	+
1624	+	//push data into siminfo, therefore, we can retrieve later
1625	+	theInfo.addProperty(zconsParaData);
1626	+	}

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