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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 558 by mmeineke, Thu Jun 19 19:21:23 2003 UTC vs.
Revision 823 by mmeineke, Mon Oct 27 22:07:48 2003 UTC

#	Line 1 | Line 1
1	+	#include <algorithm>
2		#include <cstdlib>
3		#include <iostream>
4		#include <cmath>
5	<
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 14 | Line 17
17
18		// some defines for ensemble and Forcefield  cases
19
20	<	#define NVE_ENS 0
21	<	#define NVT_ENS 1
22	<	#define NPT_ENS 2
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 37 | 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();
69	<	mpiEventLoop();
70	<
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;
78	<	Globals* the_globals;
79	<	int i, j, k, globalAtomIndex;
80	<
81	<	int ensembleCase;
82	<	int ffCase;
83	<
84	<	ensembleCase = -1;
85	<	ffCase = -1;
98	>	// gather all of the information from the Bass file
99
100	<	// get the stamps and globals;
88	<	the_stamps = stamps;
89	<	the_globals = globals;
100	>	gatherInfo();
101
102	<	// set the easy ones first
92	<	simnfo->target_temp = the_globals->getTargetTemp();
93	<	simnfo->dt = the_globals->getDt();
94	<	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.
97	<	n_components = the_globals->getNComponents();
98	<	strcpy( force_field, the_globals->getForceField() );
104	>	sysObjectsCreation();
105
106	<	if( !strcasecmp( force_field, "DUFF" ))    ffCase = FF_DUFF;
101	<	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
102	<	else{
103	<	sprintf( painCave.errMsg,
104	<	"SimSetup Error. Unrecognized force field -> %s\n",
105	<	force_field );
106	<	painCave.isFatal = 1;
107	<	simError();
108	<	}
106	>	// check on the post processing info
107
108	<	// get the ensemble:
111	<	strcpy( ensemble, the_globals->getEnsemble() );
108	>	finalInfoCheck();
109
110	<	if( !strcasecmp( ensemble, "NVE" ))      ffCase = NVE_ENS;
111	<	else if( !strcasecmp( ensemble, "NVT" )) ffCase = NVT_ENS;
112	<	else if( !strcasecmp( ensemble, "NPT" )) ffCase = NPT_ENS;
113	<	else{
114	<	sprintf( painCave.errMsg,
115	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
116	<	"reverting to NVE for this simulation.\n",
120	<	ensemble );
121	<	painCave.isFatal = 0;
122	<	simError();
123	<	strcpy( ensemble, "NVE" );
124	<	ensembleCase = NVE_ENS;
110	>	// initialize the system coordinates
111	>
112	>	if ( !initSuspend ){
113	>	initSystemCoords();
114	>
115	>	if( !(globals->getUseInitTime()) )
116	>	info[0].currentTime = 0.0;
117		}
126	–	strcpy( simnfo->ensemble, ensemble );
118
119	+	// make the output filenames
120
121	<	//   if( !strcasecmp( ensemble, "NPT" ) ) {
130	<	//     the_extendedsystem = new ExtendedSystem( simnfo );
131	<	//     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
132	<	//     if (the_globals->haveTargetPressure())
133	<	//       the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
134	<	//     else {
135	<	//       sprintf( painCave.errMsg,
136	<	//                "SimSetup error: If you use the constant pressure\n"
137	<	//                "    ensemble, you must set targetPressure.\n"
138	<	//                "    This was found in the BASS file.\n");
139	<	//       painCave.isFatal = 1;
140	<	//       simError();
141	<	//     }
121	>	makeOutNames();
122
123	<	//     if (the_globals->haveTauThermostat())
144	<	//       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
145	<	//     else if (the_globals->haveQmass())
146	<	//       the_extendedsystem->setQmass(the_globals->getQmass());
147	<	//     else {
148	<	//       sprintf( painCave.errMsg,
149	<	//                "SimSetup error: If you use one of the constant temperature\n"
150	<	//                "    ensembles, you must set either tauThermostat or qMass.\n"
151	<	//                "    Neither of these was found in the BASS file.\n");
152	<	//       painCave.isFatal = 1;
153	<	//       simError();
154	<	//     }
123	>	// make the integrator
124
125	<	//     if (the_globals->haveTauBarostat())
157	<	//       the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
158	<	//     else {
159	<	//       sprintf( painCave.errMsg,
160	<	//                "SimSetup error: If you use the constant pressure\n"
161	<	//                "    ensemble, you must set tauBarostat.\n"
162	<	//                "    This was found in the BASS file.\n");
163	<	//       painCave.isFatal = 1;
164	<	//       simError();
165	<	//     }
125	>	makeIntegrator();
126
127	<	//   } else if ( !strcasecmp( ensemble, "NVT") ) {
128	<	//     the_extendedsystem = new ExtendedSystem( simnfo );
129	<	//     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
127	>	#ifdef IS_MPI
128	>	mpiSim->mpiRefresh();
129	>	#endif
130
131	<	//     if (the_globals->haveTauThermostat())
172	<	//       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
173	<	//     else if (the_globals->haveQmass())
174	<	//       the_extendedsystem->setQmass(the_globals->getQmass());
175	<	//     else {
176	<	//       sprintf( painCave.errMsg,
177	<	//                "SimSetup error: If you use one of the constant temperature\n"
178	<	//                "    ensembles, you must set either tauThermostat or qMass.\n"
179	<	//                "    Neither of these was found in the BASS file.\n");
180	<	//       painCave.isFatal = 1;
181	<	//       simError();
182	<	//     }
131	>	// initialize the Fortran
132
133	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
134	<	simnfo->usePBC = the_globals->getPBC();
186	<
187	<	int usesDipoles = 0;
188	<	switch( ffCase ){
133	>	initFortran();
134	>	}
135
190	–	case FF_DUFF:
191	–	the_ff = new DUFF();
192	–	usesDipoles = 1;
193	–	break;
136
137	<	case FF_LJ:
138	<	the_ff = LJFF();
139	<	break;
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	<	default:
150	<	sprintf( painCave.errMsg,
151	<	"SimSetup Error. Unrecognized force field in case statement.\n");
202	<	painCave.isFatal = 1;
203	<	simError();
204	<	}
149	>	bond_pair* theBonds;
150	>	bend_set* theBends;
151	>	torsion_set* theTorsions;
152
206	–	#ifdef IS_MPI
207	–	strcpy( checkPointMsg, "ForceField creation successful" );
208	–	MPIcheckPoint();
209	–	#endif // is_mpi
153
154	<	// get the components and calculate the tot_nMol and indvidual n_mol
212	<	the_components = the_globals->getComponents();
213	<	components_nmol = new int[n_components];
214	<	comp_stamps = new MoleculeStamp*[n_components];
154	>	//init the forceField paramters
155
156	<	if( !the_globals->haveNMol() ){
217	<	// we don't have the total number of molecules, so we assume it is
218	<	// given in each component
156	>	the_ff->readParams();
157
220	–	tot_nmol = 0;
221	–	for( i=0; i<n_components; i++ ){
158
159	<	if( !the_components[i]->haveNMol() ){
224	<	// we have a problem
225	<	sprintf( painCave.errMsg,
226	<	"SimSetup Error. No global NMol or component NMol"
227	<	" given. Cannot calculate the number of atoms.\n" );
228	<	painCave.isFatal = 1;
229	<	simError();
230	<	}
159	>	// init the atoms
160
161	<	tot_nmol += the_components[i]->getNMol();
233	<	components_nmol[i] = the_components[i]->getNMol();
234	<	}
235	<	}
236	<	else{
237	<	sprintf( painCave.errMsg,
238	<	"SimSetup error.\n"
239	<	"\tSorry, the ability to specify total"
240	<	" nMols and then give molfractions in the components\n"
241	<	"\tis not currently supported."
242	<	" Please give nMol in the components.\n" );
243	<	painCave.isFatal = 1;
244	<	simError();
245	<
246	<
247	<	//     tot_nmol = the_globals->getNMol();
248	<
249	<	//   //we have the total number of molecules, now we check for molfractions
250	<	//     for( i=0; i<n_components; i++ ){
251	<
252	<	//       if( !the_components[i]->haveMolFraction() ){
253	<
254	<	//  if( !the_components[i]->haveNMol() ){
255	<	//    //we have a problem
256	<	//    std::cerr << "SimSetup error. Neither molFraction nor "
257	<	//              << " nMol was given in component
258	<
259	<	}
161	>	double ux, uy, uz, u, uSqr;
162
163	<	#ifdef IS_MPI
164	<	strcpy( checkPointMsg, "Have the number of components" );
263	<	MPIcheckPoint();
264	<	#endif // is_mpi
163	>	for (k = 0; k < nInfo; k++){
164	>	the_ff->setSimInfo(&(info[k]));
165
166	<	// make an array of molecule stamps that match the components used.
167	<	// also extract the used stamps out into a separate linked list
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	<	simnfo->nComponents = n_components;
172	<	simnfo->componentsNmol = components_nmol;
173	<	simnfo->compStamps = comp_stamps;
174	<	simnfo->headStamp = new LinkedMolStamp();
175	<
274	<	char* id;
275	<	LinkedMolStamp* headStamp = simnfo->headStamp;
276	<	LinkedMolStamp* currentStamp = NULL;
277	<	for( i=0; i<n_components; i++ ){
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	<	id = the_components[i]->getType();
178	<	comp_stamps[i] = NULL;
179	<
180	<	// check to make sure the component isn't already in the list
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	<	comp_stamps[i] = headStamp->match( id );
184	<	if( comp_stamps[i] == NULL ){
185	<
287	<	// extract the component from the list;
288	<
289	<	currentStamp = the_stamps->extractMolStamp( id );
290	<	if( currentStamp == NULL ){
291	<	sprintf( painCave.errMsg,
292	<	"SimSetup error: Component \"%s\" was not found in the "
293	<	"list of declared molecules\n",
294	<	id );
295	<	painCave.isFatal = 1;
296	<	simError();
297	<	}
298	<
299	<	headStamp->add( currentStamp );
300	<	comp_stamps[i] = headStamp->match( id );
301	<	}
302	<	}
183	>	theBonds = new bond_pair[molInfo.nBonds];
184	>	theBends = new bend_set[molInfo.nBends];
185	>	theTorsions = new torsion_set[molInfo.nTorsions];
186
187	<	#ifdef IS_MPI
305	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
306	<	MPIcheckPoint();
307	<	#endif // is_mpi
308	<
187	>	// make the Atoms
188
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	+	ux = currentAtom->getOrntX();
198	+	uy = currentAtom->getOrntY();
199	+	uz = currentAtom->getOrntZ();
200
201	<	// caclulate the number of atoms, bonds, bends and torsions
201	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
202
203	<	tot_atoms = 0;
204	<	tot_bonds = 0;
205	<	tot_bends = 0;
206	<	tot_torsions = 0;
318	<	for( i=0; i<n_components; i++ ){
319	<
320	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
321	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
322	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
323	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
324	<	}
203	>	u = sqrt(uSqr);
204	>	ux = ux / u;
205	>	uy = uy / u;
206	>	uz = uz / u;
207
208	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
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
328	–	simnfo->n_atoms = tot_atoms;
329	–	simnfo->n_bonds = tot_bonds;
330	–	simnfo->n_bends = tot_bends;
331	–	simnfo->n_torsions = tot_torsions;
332	–	simnfo->n_SRI = tot_SRI;
333	–	simnfo->n_mol = tot_nmol;
334	–
335	–	simnfo->molMembershipArray = new int[tot_atoms];
336	–
218		#ifdef IS_MPI
219
220	<	// divide the molecules among processors here.
340	<
341	<	mpiSim = new mpiSimulation( simnfo );
342	<
343	<	globalIndex = mpiSim->divideLabor();
220	>	molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
221
222	<	// set up the local variables
223	<
347	<	int localMol, allMol;
348	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
222	>	#endif // is_mpi
223	>	}
224
225	<	int* mol2proc = mpiSim->getMolToProcMap();
226	<	int* molCompType = mpiSim->getMolComponentType();
227	<
228	<	allMol = 0;
229	<	localMol = 0;
355	<	local_atoms = 0;
356	<	local_bonds = 0;
357	<	local_bends = 0;
358	<	local_torsions = 0;
359	<	globalAtomIndex = 0;
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	+	exI = theBonds[j].a;
232	+	exJ = theBonds[j].b;
233
234	<	for( i=0; i<n_components; i++ ){
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	<	for( j=0; j<components_nmol[i]; j++ ){
247	<
248	<	if( mol2proc[allMol] == worldRank ){
249	<
250	<	local_atoms +=    comp_stamps[i]->getNAtoms();
369	<	local_bonds +=    comp_stamps[i]->getNBonds();
370	<	local_bends +=    comp_stamps[i]->getNBends();
371	<	local_torsions += comp_stamps[i]->getNTorsions();
372	<	localMol++;
373	<	}
374	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
375	<	simnfo->molMembershipArray[globalAtomIndex] = allMol;
376	<	globalAtomIndex++;
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	<	allMol++;
255	<	}
256	<	}
257	<	local_SRI = local_bonds + local_bends + local_torsions;
258	<
259	<	simnfo->n_atoms = mpiSim->getMyNlocal();
385	<
386	<	if( local_atoms != simnfo->n_atoms ){
387	<	sprintf( painCave.errMsg,
388	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
389	<	" localAtom (%d) are not equal.\n",
390	<	simnfo->n_atoms,
391	<	local_atoms );
392	<	painCave.isFatal = 1;
393	<	simError();
394	<	}
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	<	simnfo->n_bonds = local_bonds;
262	<	simnfo->n_bends = local_bends;
263	<	simnfo->n_torsions = local_torsions;
399	<	simnfo->n_SRI = local_SRI;
400	<	simnfo->n_mol = localMol;
261	>	if (currentBend->haveExtras()){
262	>	extras = currentBend->getExtras();
263	>	current_extra = extras;
264
265	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
266	<	MPIcheckPoint();
267	<
268	<
269	<	#endif // is_mpi
270	<
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	<	// create the atom and short range interaction arrays
273	>	case 1:
274	>	theBends[j].ghost = (int) current_extra->getDouble() +
275	>	atomOffset;
276	>	theBends[j].isGhost = 1;
277	>	break;
278
279	<	Atom::createArrays(simnfo->n_atoms);
280	<	the_atoms = new Atom*[simnfo->n_atoms];
281	<	the_molecules = new Molecule[simnfo->n_mol];
282	<	int molIndex;
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	<	// initialize the molecule's stampID's
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	+	// 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	<
318	>	tempEx = exI;
319	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
320	>	tempEx = exJ;
321	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
322
323	<	molIndex = 0;
324	<	for(i=0; i<mpiSim->getTotNmol(); i++){
325	<
326	<	if(mol2proc[i] == worldRank ){
327	<	the_molecules[molIndex].setStampID( molCompType[i] );
328	<	the_molecules[molIndex].setMyIndex( molIndex );
427	<	the_molecules[molIndex].setGlobalIndex( i );
428	<	molIndex++;
429	<	}
430	<	}
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	>	excludeOffset += molInfo.nBends;
329
330	<	#else // is_mpi
331	<
332	<	molIndex = 0;
333	<	globalAtomIndex = 0;
334	<	for(i=0; i<n_components; i++){
335	<	for(j=0; j<components_nmol[i]; j++ ){
336	<	the_molecules[molIndex].setStampID( i );
337	<	the_molecules[molIndex].setMyIndex( molIndex );
338	<	the_molecules[molIndex].setGlobalIndex( molIndex );
339	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
340	<	simnfo->molMembershipArray[globalAtomIndex] = molIndex;
341	<	globalAtomIndex++;
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	>	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	>	tempEx = exI;
348	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
349	>	tempEx = exJ;
350	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
351	>
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	<	molIndex++;
357	>	excludeOffset += molInfo.nTorsions;
358	>
359	>
360	>	// send the arrays off to the forceField for init.
361	>
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	>	info[k].molecules[i].initialize(molInfo);
370	>
371	>
372	>	atomOffset += molInfo.nAtoms;
373	>	delete[] theBonds;
374	>	delete[] theBends;
375	>	delete[] theTorsions;
376		}
377		}
448	–
378
379	+	#ifdef IS_MPI
380	+	sprintf(checkPointMsg, "all molecules initialized succesfully");
381	+	MPIcheckPoint();
382		#endif // is_mpi
383
384	+	// clean up the forcefield
385
386	<	if( simnfo->n_SRI ){
387	<
388	<	Exclude::createArray(simnfo->n_SRI);
456	<	the_excludes = new Exclude*[simnfo->n_SRI];
457	<	for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
458	<	simnfo->globalExcludes = new int;
459	<	simnfo->n_exclude = simnfo->n_SRI;
460	<	}
461	<	else{
462	<
463	<	Exclude::createArray( 1 );
464	<	the_excludes = new Exclude*;
465	<	the_excludes[0] = new Exclude(0);
466	<	the_excludes[0]->setPair( 0,0 );
467	<	simnfo->globalExcludes = new int;
468	<	simnfo->globalExcludes[0] = 0;
469	<	simnfo->n_exclude = 0;
470	<	}
386	>	the_ff->calcRcut();
387	>	the_ff->cleanMe();
388	>	}
389
390	<	// set the arrays into the SimInfo object
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	<	simnfo->atoms = the_atoms;
400	<	simnfo->molecules = the_molecules;
401	<	simnfo->nGlobalExcludes = 0;
402	<	simnfo->excludes = the_excludes;
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	<	// get some of the tricky things that may still be in the globals
408	>	have_extra = 0;
409	>	if (temp2 < temp3){
410	>	// we have a non-complete lattice
411	>	have_extra = 1;
412
413	<
414	<	if( the_globals->haveBox() ){
415	<	simnfo->box_x = the_globals->getBox();
416	<	simnfo->box_y = the_globals->getBox();
417	<	simnfo->box_z = the_globals->getBox();
418	<	}
419	<	else if( the_globals->haveDensity() ){
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	<	double vol;
422	<	vol = (double)tot_nmol / the_globals->getDensity();
423	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
424	<	simnfo->box_y = simnfo->box_x;
494	<	simnfo->box_z = simnfo->box_x;
495	<	}
496	<	else{
497	<	if( !the_globals->haveBoxX() ){
498	<	sprintf( painCave.errMsg,
499	<	"SimSetup error, no periodic BoxX size given.\n" );
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	<	simnfo->box_x = the_globals->getBoxX();
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	<	if( !the_globals->haveBoxY() ){
437	<	sprintf( painCave.errMsg,
438	<	"SimSetup error, no periodic BoxY size given.\n" );
439	<	painCave.isFatal = 1;
509	<	simError();
510	<	}
511	<	simnfo->box_y = the_globals->getBoxY();
436	>	current_mol = 0;
437	>	current_comp_mol = 0;
438	>	current_comp = 0;
439	>	current_atom_ndx = 0;
440
441	<	if( !the_globals->haveBoxZ() ){
442	<	sprintf( painCave.errMsg,
443	<	"SimSetup error, no periodic BoxZ size given.\n" );
444	<	painCave.isFatal = 1;
445	<	simError();
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	>	}
452		}
519	–	simnfo->box_z = the_globals->getBoxZ();
453		}
454
455	<	#ifdef IS_MPI
456	<	strcpy( checkPointMsg, "Box size set up" );
524	<	MPIcheckPoint();
525	<	#endif // is_mpi
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	<	// initialize the arrays
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	<	the_ff->setSimInfo( simnfo );
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	<	makeMolecules();
482	<	simnfo->identArray = new int[simnfo->n_atoms];
483	<	for(i=0; i<simnfo->n_atoms; i++){
484	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
485	<	}
537	<
538	<	if (the_globals->getUseRF() ) {
539	<	simnfo->useReactionField = 1;
540	<
541	<	if( !the_globals->haveECR() ){
542	<	sprintf( painCave.errMsg,
543	<	"SimSetup Warning: using default value of 1/2 the smallest "
544	<	"box length for the electrostaticCutoffRadius.\n"
545	<	"I hope you have a very fast processor!\n");
546	<	painCave.isFatal = 0;
547	<	simError();
548	<	double smallest;
549	<	smallest = simnfo->box_x;
550	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
551	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
552	<	simnfo->ecr = 0.5 * smallest;
553	<	} else {
554	<	simnfo->ecr        = the_globals->getECR();
555	<	}
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( !the_globals->haveEST() ){
488	<	sprintf( painCave.errMsg,
489	<	"SimSetup Warning: using default value of 0.05 * the "
490	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
491	<	);
492	<	painCave.isFatal = 0;
493	<	simError();
564	<	simnfo->est = 0.05 * simnfo->ecr;
565	<	} else {
566	<	simnfo->est        = the_globals->getEST();
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	>	}
494		}
495	<
496	<	if(!the_globals->haveDielectric() ){
497	<	sprintf( painCave.errMsg,
498	<	"SimSetup Error: You are trying to use Reaction Field without"
499	<	"setting a dielectric constant!\n"
500	<	);
495	>	}
496	>
497	>	for (i = 0; i < info[0].n_atoms; i++){
498	>	info[0].atoms[i]->setVel(vel);
499	>	}
500	>	}
501	>
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	>	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		}
577	–	simnfo->dielectric = the_globals->getDielectric();
578	–	} else {
579	–	if (usesDipoles) {
580	–
581	–	if( !the_globals->haveECR() ){
582	–	sprintf( painCave.errMsg,
583	–	"SimSetup Warning: using default value of 1/2 the smallest "
584	–	"box length for the electrostaticCutoffRadius.\n"
585	–	"I hope you have a very fast processor!\n");
586	–	painCave.isFatal = 0;
587	–	simError();
588	–	double smallest;
589	–	smallest = simnfo->box_x;
590	–	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
591	–	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
592	–	simnfo->ecr = 0.5 * smallest;
593	–	} else {
594	–	simnfo->ecr        = the_globals->getECR();
595	–	}
596	–
597	–	if( !the_globals->haveEST() ){
598	–	sprintf( painCave.errMsg,
599	–	"SimSetup Warning: using default value of 5%% of the "
600	–	"electrostaticCutoffRadius for the "
601	–	"electrostaticSkinThickness\n"
602	–	);
603	–	painCave.isFatal = 0;
604	–	simError();
605	–	simnfo->est = 0.05 * simnfo->ecr;
606	–	} else {
607	–	simnfo->est        = the_globals->getEST();
608	–	}
609	–	}
610	–	}
521
522	<	#ifdef IS_MPI
523	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
524	<	MPIcheckPoint();
615	<	#endif // is_mpi
522	>	pos[0] = x + current_atom->getPosX();
523	>	pos[1] = y + current_atom->getPosY();
524	>	pos[2] = z + current_atom->getPosZ();
525
526	<	if( the_globals->haveInitialConfig() ){
618	<
619	<	InitializeFromFile* fileInit;
620	<	#ifdef IS_MPI // is_mpi
621	<	if( worldRank == 0 ){
622	<	#endif //is_mpi
623	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
624	<	#ifdef IS_MPI
625	<	}else fileInit = new InitializeFromFile( NULL );
626	<	#endif
627	<	fileInit->read_xyz( simnfo ); // default velocities on
526	>	info[0].atoms[current_atom_ndx]->setPos(pos);
527
528	<	delete fileInit;
529	<	}
631	<	else{
528	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
529	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
530
531	<	#ifdef IS_MPI
531	>	rotMat[0][0] = 1.0;
532	>	rotMat[0][1] = 0.0;
533	>	rotMat[0][2] = 0.0;
534
535	<	// no init from bass
536	<
537	<	sprintf( painCave.errMsg,
638	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
639	<	painCave.isFatal;
640	<	simError();
641	<
642	<	#else
535	>	rotMat[1][0] = 0.0;
536	>	rotMat[1][1] = 1.0;
537	>	rotMat[1][2] = 0.0;
538
539	<	initFromBass();
539	>	rotMat[2][0] = 0.0;
540	>	rotMat[2][1] = 0.0;
541	>	rotMat[2][2] = 1.0;
542
543	<
647	<	#endif
648	<	}
649	<
650	<	#ifdef IS_MPI
651	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
652	<	MPIcheckPoint();
653	<	#endif // is_mpi
654	<
655	<
656	<
657	<
658	<
659	<
660	<
661	<	#ifdef IS_MPI
662	<	if( worldRank == 0 ){
663	<	#endif // is_mpi
664	<
665	<	if( the_globals->haveFinalConfig() ){
666	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
543	>	dAtom->setA(rotMat);
544		}
668	–	else{
669	–	strcpy( simnfo->finalName, inFileName );
670	–	char* endTest;
671	–	int nameLength = strlen( simnfo->finalName );
672	–	endTest = &(simnfo->finalName[nameLength - 5]);
673	–	if( !strcmp( endTest, ".bass" ) ){
674	–	strcpy( endTest, ".eor" );
675	–	}
676	–	else if( !strcmp( endTest, ".BASS" ) ){
677	–	strcpy( endTest, ".eor" );
678	–	}
679	–	else{
680	–	endTest = &(simnfo->finalName[nameLength - 4]);
681	–	if( !strcmp( endTest, ".bss" ) ){
682	–	strcpy( endTest, ".eor" );
683	–	}
684	–	else if( !strcmp( endTest, ".mdl" ) ){
685	–	strcpy( endTest, ".eor" );
686	–	}
687	–	else{
688	–	strcat( simnfo->finalName, ".eor" );
689	–	}
690	–	}
691	–	}
692	–
693	–	// make the sample and status out names
694	–
695	–	strcpy( simnfo->sampleName, inFileName );
696	–	char* endTest;
697	–	int nameLength = strlen( simnfo->sampleName );
698	–	endTest = &(simnfo->sampleName[nameLength - 5]);
699	–	if( !strcmp( endTest, ".bass" ) ){
700	–	strcpy( endTest, ".dump" );
701	–	}
702	–	else if( !strcmp( endTest, ".BASS" ) ){
703	–	strcpy( endTest, ".dump" );
704	–	}
705	–	else{
706	–	endTest = &(simnfo->sampleName[nameLength - 4]);
707	–	if( !strcmp( endTest, ".bss" ) ){
708	–	strcpy( endTest, ".dump" );
709	–	}
710	–	else if( !strcmp( endTest, ".mdl" ) ){
711	–	strcpy( endTest, ".dump" );
712	–	}
713	–	else{
714	–	strcat( simnfo->sampleName, ".dump" );
715	–	}
716	–	}
717	–
718	–	strcpy( simnfo->statusName, inFileName );
719	–	nameLength = strlen( simnfo->statusName );
720	–	endTest = &(simnfo->statusName[nameLength - 5]);
721	–	if( !strcmp( endTest, ".bass" ) ){
722	–	strcpy( endTest, ".stat" );
723	–	}
724	–	else if( !strcmp( endTest, ".BASS" ) ){
725	–	strcpy( endTest, ".stat" );
726	–	}
727	–	else{
728	–	endTest = &(simnfo->statusName[nameLength - 4]);
729	–	if( !strcmp( endTest, ".bss" ) ){
730	–	strcpy( endTest, ".stat" );
731	–	}
732	–	else if( !strcmp( endTest, ".mdl" ) ){
733	–	strcpy( endTest, ".stat" );
734	–	}
735	–	else{
736	–	strcat( simnfo->statusName, ".stat" );
737	–	}
738	–	}
739	–
740	–	#ifdef IS_MPI
741	–	}
742	–	#endif // is_mpi
743	–
744	–	// set the status, sample, and themal kick times
745	–
746	–	if( the_globals->haveSampleTime() ){
747	–	simnfo->sampleTime = the_globals->getSampleTime();
748	–	simnfo->statusTime = simnfo->sampleTime;
749	–	simnfo->thermalTime = simnfo->sampleTime;
750	–	}
751	–	else{
752	–	simnfo->sampleTime = the_globals->getRunTime();
753	–	simnfo->statusTime = simnfo->sampleTime;
754	–	simnfo->thermalTime = simnfo->sampleTime;
755	–	}
545
546	<	if( the_globals->haveStatusTime() ){
758	<	simnfo->statusTime = the_globals->getStatusTime();
546	>	current_atom_ndx++;
547		}
548
549	<	if( the_globals->haveThermalTime() ){
550	<	simnfo->thermalTime = the_globals->getThermalTime();
763	<	}
549	>	current_mol++;
550	>	current_comp_mol++;
551
552	<	// check for the temperature set flag
553	<
554	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
768	<
769	<
770	<	// make the integrator
771	<
772	<	switch( ensembleCase ){
773	<
774	<	case NVE_ENS:
775	<	new NVE( simnfo, the_ff );
776	<	break;
777	<
778	<	default:
779	<	sprintf( painCave.errMsg,
780	<	"SimSetup Error. Unrecognized ensemble in case statement.\n");
781	<	painCave.isFatal = 1;
782	<	simError();
552	>	if (current_comp_mol >= components_nmol[current_comp]){
553	>	current_comp_mol = 0;
554	>	current_comp++;
555		}
556	+	}
557
558
559	<	#ifdef IS_MPI
560	<	mpiSim->mpiRefresh();
788	<	#endif
559	>	void SimSetup::gatherInfo(void){
560	>	int i;
561
562	<	// initialize the Fortran
563	<
564	<
565	<	simnfo->refreshSim();
566	<
567	<	if( !strcmp( simnfo->mixingRule, "standard") ){
568	<	the_ff->initForceField( LB_MIXING_RULE );
562	>	ensembleCase = -1;
563	>	ffCase = -1;
564	>
565	>	// set the easy ones first
566	>
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	<	else if( !strcmp( simnfo->mixingRule, "explicit") ){
573	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
572	>	n_components = globals->getNComponents();
573	>
574	>
575	>	// get the forceField
576	>
577	>	strcpy(force_field, globals->getForceField());
578	>
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,
590	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
591	<	simnfo->mixingRule );
592	<	painCave.isFatal = 1;
806	<	simError();
589	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
590	>	force_field);
591	>	painCave.isFatal = 1;
592	>	simError();
593		}
594
595	+	// get the ensemble
596
597	<	#ifdef IS_MPI
811	<	strcpy( checkPointMsg,
812	<	"Successfully intialized the mixingRule for Fortran." );
813	<	MPIcheckPoint();
814	<	#endif // is_mpi
815	<	}
597	>	strcpy(ensemble, globals->getEnsemble());
598
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	<	void SimSetup::makeMolecules( void ){
625	>	for (i = 0; i < nInfo; i++){
626	>	strcpy(info[i].ensemble, ensemble);
627
628	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
821	<	molInit info;
822	<	DirectionalAtom* dAtom;
823	<	LinkedAssign* extras;
824	<	LinkedAssign* current_extra;
825	<	AtomStamp* currentAtom;
826	<	BondStamp* currentBond;
827	<	BendStamp* currentBend;
828	<	TorsionStamp* currentTorsion;
628	>	// get the mixing rule
629
630	<	bond_pair* theBonds;
631	<	bend_set* theBends;
632	<	torsion_set* theTorsions;
630	>	strcpy(info[i].mixingRule, globals->getMixingRule());
631	>	info[i].usePBC = globals->getPBC();
632	>	}
633
634	<
835	<	//init the forceField paramters
634	>	// get the components and calculate the tot_nMol and indvidual n_mol
635
636	<	the_ff->readParams();
636	>	the_components = globals->getComponents();
637	>	components_nmol = new int[n_components];
638
839	–
840	–	// init the atoms
639
640	<	double ux, uy, uz, u, uSqr;
641	<
642	<	atomOffset = 0;
845	<	excludeOffset = 0;
846	<	for(i=0; i<simnfo->n_mol; i++){
847	<
848	<	stampID = the_molecules[i].getStampID();
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	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
645	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
646	<	info.nBends    = comp_stamps[stampID]->getNBends();
647	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
648	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
649	<
650	<	info.myAtoms = &the_atoms[atomOffset];
651	<	info.myExcludes = &the_excludes[excludeOffset];
652	<	info.myBonds = new Bond*[info.nBonds];
859	<	info.myBends = new Bend*[info.nBends];
860	<	info.myTorsions = new Torsion*[info.nTorsions];
861	<
862	<	theBonds = new bond_pair[info.nBonds];
863	<	theBends = new bend_set[info.nBends];
864	<	theTorsions = new torsion_set[info.nTorsions];
865	<
866	<	// make the Atoms
867	<
868	<	for(j=0; j<info.nAtoms; j++){
869	<
870	<	currentAtom = comp_stamps[stampID]->getAtom( j );
871	<	if( currentAtom->haveOrientation() ){
872	<
873	<	dAtom = new DirectionalAtom(j + atomOffset);
874	<	simnfo->n_oriented++;
875	<	info.myAtoms[j] = dAtom;
876	<
877	<	ux = currentAtom->getOrntX();
878	<	uy = currentAtom->getOrntY();
879	<	uz = currentAtom->getOrntZ();
880	<
881	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
882	<
883	<	u = sqrt( uSqr );
884	<	ux = ux / u;
885	<	uy = uy / u;
886	<	uz = uz / u;
887	<
888	<	dAtom->setSUx( ux );
889	<	dAtom->setSUy( uy );
890	<	dAtom->setSUz( uz );
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		}
892	–	else{
893	–	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
894	–	}
895	–	info.myAtoms[j]->setType( currentAtom->getType() );
896	–
897	–	#ifdef IS_MPI
898	–
899	–	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
900	–
901	–	#endif // is_mpi
902	–	}
903	–
904	–	// make the bonds
905	–	for(j=0; j<info.nBonds; j++){
906	–
907	–	currentBond = comp_stamps[stampID]->getBond( j );
908	–	theBonds[j].a = currentBond->getA() + atomOffset;
909	–	theBonds[j].b = currentBond->getB() + atomOffset;
654
655	<	exI = theBonds[j].a;
656	<	exJ = theBonds[j].b;
655	>	tot_nmol += the_components[i]->getNMol();
656	>	components_nmol[i] = the_components[i]->getNMol();
657	>	}
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	<	// exclude_I must always be the smaller of the pair
915	<	if( exI > exJ ){
916	<	tempEx = exI;
917	<	exI = exJ;
918	<	exJ = tempEx;
919	<	}
920	<	#ifdef IS_MPI
921	<	tempEx = exI;
922	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
923	<	tempEx = exJ;
924	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
925	<
926	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
927	<	#else  // isn't MPI
670	>	// set the status, sample, and thermal kick times
671
672	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
673	<	#endif  //is_mpi
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.nBonds;
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	<	//make the bends
685	<	for(j=0; j<info.nBends; j++){
936	<
937	<	currentBend = comp_stamps[stampID]->getBend( j );
938	<	theBends[j].a = currentBend->getA() + atomOffset;
939	<	theBends[j].b = currentBend->getB() + atomOffset;
940	<	theBends[j].c = currentBend->getC() + atomOffset;
941	<
942	<	if( currentBend->haveExtras() ){
943	<
944	<	extras = currentBend->getExtras();
945	<	current_extra = extras;
946	<
947	<	while( current_extra != NULL ){
948	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
949	<
950	<	switch( current_extra->getType() ){
951	<
952	<	case 0:
953	<	theBends[j].ghost =
954	<	current_extra->getInt() + atomOffset;
955	<	theBends[j].isGhost = 1;
956	<	break;
957	<
958	<	case 1:
959	<	theBends[j].ghost =
960	<	(int)current_extra->getDouble() + atomOffset;
961	<	theBends[j].isGhost = 1;
962	<	break;
963	<
964	<	default:
965	<	sprintf( painCave.errMsg,
966	<	"SimSetup Error: ghostVectorSource was neither a "
967	<	"double nor an int.\n"
968	<	"-->Bend[%d] in %s\n",
969	<	j, comp_stamps[stampID]->getID() );
970	<	painCave.isFatal = 1;
971	<	simError();
972	<	}
973	<	}
974	<
975	<	else{
976	<
977	<	sprintf( painCave.errMsg,
978	<	"SimSetup Error: unhandled bend assignment:\n"
979	<	"    -->%s in Bend[%d] in %s\n",
980	<	current_extra->getlhs(),
981	<	j, comp_stamps[stampID]->getID() );
982	<	painCave.isFatal = 1;
983	<	simError();
984	<	}
985	<
986	<	current_extra = current_extra->getNext();
987	<	}
988	<	}
989	<
990	<	if( !theBends[j].isGhost ){
991	<
992	<	exI = theBends[j].a;
993	<	exJ = theBends[j].c;
994	<	}
995	<	else{
996	<
997	<	exI = theBends[j].a;
998	<	exJ = theBends[j].b;
999	<	}
1000	<
1001	<	// exclude_I must always be the smaller of the pair
1002	<	if( exI > exJ ){
1003	<	tempEx = exI;
1004	<	exI = exJ;
1005	<	exJ = tempEx;
1006	<	}
1007	<	#ifdef IS_MPI
1008	<	tempEx = exI;
1009	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
1010	<	tempEx = exJ;
1011	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1012	<
1013	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1014	<	#else  // isn't MPI
1015	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1016	<	#endif  //is_mpi
684	>	if (globals->haveStatusTime()){
685	>	info[i].statusTime = globals->getStatusTime();
686		}
1018	–	excludeOffset += info.nBends;
687
688	<	for(j=0; j<info.nTorsions; j++){
689	<
690	<	currentTorsion = comp_stamps[stampID]->getTorsion( j );
1023	<	theTorsions[j].a = currentTorsion->getA() + atomOffset;
1024	<	theTorsions[j].b = currentTorsion->getB() + atomOffset;
1025	<	theTorsions[j].c = currentTorsion->getC() + atomOffset;
1026	<	theTorsions[j].d = currentTorsion->getD() + atomOffset;
1027	<
1028	<	exI = theTorsions[j].a;
1029	<	exJ = theTorsions[j].d;
688	>	if (globals->haveThermalTime()){
689	>	info[i].thermalTime = globals->getThermalTime();
690	>	}
691
692	<	// exclude_I must always be the smaller of the pair
693	<	if( exI > exJ ){
694	<	tempEx = exI;
695	<	exI = exJ;
1035	<	exJ = tempEx;
1036	<	}
1037	<	#ifdef IS_MPI
1038	<	tempEx = exI;
1039	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
1040	<	tempEx = exJ;
1041	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1042	<
1043	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1044	<	#else  // isn't MPI
1045	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1046	<	#endif  //is_mpi
692	>	info[i].resetIntegrator = 0;
693	>	if( globals->haveResetTime() ){
694	>	info[i].resetTime = globals->getResetTime();
695	>	info[i].resetIntegrator = 1;
696		}
1048	–	excludeOffset += info.nTorsions;
697
698	<
1051	<	// send the arrays off to the forceField for init.
698	>	// check for the temperature set flag
699
700	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
701	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
1055	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
1056	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
700	>	if (globals->haveTempSet())
701	>	info[i].setTemp = globals->getTempSet();
702
703	+	// get some of the tricky things that may still be in the globals
704
705	<	the_molecules[i].initialize( info );
705	>	double boxVector[3];
706	>	if (globals->haveBox()){
707	>	boxVector[0] = globals->getBox();
708	>	boxVector[1] = globals->getBox();
709	>	boxVector[2] = globals->getBox();
710
711	+	info[i].setBox(boxVector);
712	+	}
713	+	else if (globals->haveDensity()){
714	+	double vol;
715	+	vol = (double) tot_nmol / globals->getDensity();
716	+	boxVector[0] = pow(vol, (1.0 / 3.0));
717	+	boxVector[1] = boxVector[0];
718	+	boxVector[2] = boxVector[0];
719
720	<	atomOffset += info.nAtoms;
721	<	delete[] theBonds;
722	<	delete[] theBends;
723	<	delete[] theTorsions;
724	<	}
720	>	info[i].setBox(boxVector);
721	>	}
722	>	else{
723	>	if (!globals->haveBoxX()){
724	>	sprintf(painCave.errMsg,
725	>	"SimSetup error, no periodic BoxX size given.\n");
726	>	painCave.isFatal = 1;
727	>	simError();
728	>	}
729	>	boxVector[0] = globals->getBoxX();
730
731	<	#ifdef IS_MPI
732	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
733	<	MPIcheckPoint();
734	<	#endif // is_mpi
731	>	if (!globals->haveBoxY()){
732	>	sprintf(painCave.errMsg,
733	>	"SimSetup error, no periodic BoxY size given.\n");
734	>	painCave.isFatal = 1;
735	>	simError();
736	>	}
737	>	boxVector[1] = globals->getBoxY();
738
739	<	// clean up the forcefield
740	<	the_ff->calcRcut();
741	<	the_ff->cleanMe();
739	>	if (!globals->haveBoxZ()){
740	>	sprintf(painCave.errMsg,
741	>	"SimSetup error, no periodic BoxZ size given.\n");
742	>	painCave.isFatal = 1;
743	>	simError();
744	>	}
745	>	boxVector[2] = globals->getBoxZ();
746
747	<	}
747	>	info[i].setBox(boxVector);
748	>	}
749	>	}
750
751	<	void SimSetup::initFromBass( void ){
751	>	//setup seed for random number generator
752	>	int seedValue;
753
754	<	int i, j, k;
755	<	int n_cells;
1083	<	double cellx, celly, cellz;
1084	<	double temp1, temp2, temp3;
1085	<	int n_per_extra;
1086	<	int n_extra;
1087	<	int have_extra, done;
754	>	if (globals->haveSeed()){
755	>	seedValue = globals->getSeed();
756
757	<	temp1 = (double)tot_nmol / 4.0;
758	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
759	<	temp3 = ceil( temp2 );
760	<
761	<	have_extra =0;
1094	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1095	<	have_extra =1;
1096	<
1097	<	n_cells = (int)temp3 - 1;
1098	<	cellx = simnfo->box_x / temp3;
1099	<	celly = simnfo->box_y / temp3;
1100	<	cellz = simnfo->box_z / temp3;
1101	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1102	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1103	<	n_per_extra = (int)ceil( temp1 );
1104	<
1105	<	if( n_per_extra > 4){
1106	<	sprintf( painCave.errMsg,
1107	<	"SimSetup error. There has been an error in constructing"
1108	<	" the non-complete lattice.\n" );
1109	<	painCave.isFatal = 1;
757	>	if(seedValue / 1E9 == 0){
758	>	sprintf(painCave.errMsg,
759	>	"Seed for sprng library should contain at least 9 digits\n"
760	>	"OOPSE will generate a seed for user\n");
761	>	painCave.isFatal = 0;
762		simError();
763	+
764	+	//using seed generated by system instead of invalid seed set by user
765	+	#ifndef IS_MPI
766	+	seedValue = make_sprng_seed();
767	+	#else
768	+	if (worldRank == 0){
769	+	seedValue = make_sprng_seed();
770	+	}
771	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
772	+	#endif
773		}
774	<	}
774	>	}//end of if branch of globals->haveSeed()
775		else{
776	<	n_cells = (int)temp3;
777	<	cellx = simnfo->box_x / temp3;
778	<	celly = simnfo->box_y / temp3;
779	<	cellz = simnfo->box_z / temp3;
776	>
777	>	#ifndef IS_MPI
778	>	seedValue = make_sprng_seed();
779	>	#else
780	>	if (worldRank == 0){
781	>	seedValue = make_sprng_seed();
782	>	}
783	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
784	>	#endif
785	>	}//end of globals->haveSeed()
786	>
787	>	for (int i = 0; i < nInfo; i++){
788	>	info[i].setSeed(seedValue);
789		}
790
791	<	current_mol = 0;
792	<	current_comp_mol = 0;
793	<	current_comp = 0;
794	<	current_atom_ndx = 0;
791	>	#ifdef IS_MPI
792	>	strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n");
793	>	MPIcheckPoint();
794	>	#endif // is_mpi
795	>	}
796
1125	–	for( i=0; i < n_cells ; i++ ){
1126	–	for( j=0; j < n_cells; j++ ){
1127	–	for( k=0; k < n_cells; k++ ){
797
798	<	makeElement( i * cellx,
799	<	j * celly,
800	<	k * cellz );
798	>	void SimSetup::finalInfoCheck(void){
799	>	int index;
800	>	int usesDipoles;
801	>	int i;
802
803	<	makeElement( i * cellx + 0.5 * cellx,
804	<	j * celly + 0.5 * celly,
1135	<	k * cellz );
803	>	for (i = 0; i < nInfo; i++){
804	>	// check electrostatic parameters
805
806	<	makeElement( i * cellx,
807	<	j * celly + 0.5 * celly,
808	<	k * cellz + 0.5 * cellz );
809	<
810	<	makeElement( i * cellx + 0.5 * cellx,
1142	<	j * celly,
1143	<	k * cellz + 0.5 * cellz );
1144	<	}
806	>	index = 0;
807	>	usesDipoles = 0;
808	>	while ((index < info[i].n_atoms) && !usesDipoles){
809	>	usesDipoles = (info[i].atoms[index])->hasDipole();
810	>	index++;
811		}
1146	–	}
812
813	<	if( have_extra ){
814	<	done = 0;
813	>	#ifdef IS_MPI
814	>	int myUse = usesDipoles;
815	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
816	>	#endif //is_mpi
817
818	<	int start_ndx;
1152	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1153	<	for( j=0; j < (n_cells+1) && !done; j++ ){
818	>	double theEcr, theEst;
819
820	<	if( i < n_cells ){
820	>	if (globals->getUseRF()){
821	>	info[i].useReactionField = 1;
822
823	<	if( j < n_cells ){
824	<	start_ndx = n_cells;
825	<	}
826	<	else start_ndx = 0;
827	<	}
828	<	else start_ndx = 0;
823	>	if (!globals->haveECR()){
824	>	sprintf(painCave.errMsg,
825	>	"SimSetup Warning: using default value of 1/2 the smallest "
826	>	"box length for the electrostaticCutoffRadius.\n"
827	>	"I hope you have a very fast processor!\n");
828	>	painCave.isFatal = 0;
829	>	simError();
830	>	double smallest;
831	>	smallest = info[i].boxL[0];
832	>	if (info[i].boxL[1] <= smallest)
833	>	smallest = info[i].boxL[1];
834	>	if (info[i].boxL[2] <= smallest)
835	>	smallest = info[i].boxL[2];
836	>	theEcr = 0.5 * smallest;
837	>	}
838	>	else{
839	>	theEcr = globals->getECR();
840	>	}
841
842	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
842	>	if (!globals->haveEST()){
843	>	sprintf(painCave.errMsg,
844	>	"SimSetup Warning: using default value of 0.05 * the "
845	>	"electrostaticCutoffRadius for the electrostaticSkinThickness\n");
846	>	painCave.isFatal = 0;
847	>	simError();
848	>	theEst = 0.05 * theEcr;
849	>	}
850	>	else{
851	>	theEst = globals->getEST();
852	>	}
853
854	<	makeElement( i * cellx,
1167	<	j * celly,
1168	<	k * cellz );
1169	<	done = ( current_mol >= tot_nmol );
854	>	info[i].setEcr(theEcr, theEst);
855
856	<	if( !done && n_per_extra > 1 ){
857	<	makeElement( i * cellx + 0.5 * cellx,
858	<	j * celly + 0.5 * celly,
859	<	k * cellz );
860	<	done = ( current_mol >= tot_nmol );
861	<	}
856	>	if (!globals->haveDielectric()){
857	>	sprintf(painCave.errMsg,
858	>	"SimSetup Error: You are trying to use Reaction Field without"
859	>	"setting a dielectric constant!\n");
860	>	painCave.isFatal = 1;
861	>	simError();
862	>	}
863	>	info[i].dielectric = globals->getDielectric();
864	>	}
865	>	else{
866	>	if (usesDipoles){
867	>	if (!globals->haveECR()){
868	>	sprintf(painCave.errMsg,
869	>	"SimSetup Warning: using default value of 1/2 the smallest "
870	>	"box length for the electrostaticCutoffRadius.\n"
871	>	"I hope you have a very fast processor!\n");
872	>	painCave.isFatal = 0;
873	>	simError();
874	>	double smallest;
875	>	smallest = info[i].boxL[0];
876	>	if (info[i].boxL[1] <= smallest)
877	>	smallest = info[i].boxL[1];
878	>	if (info[i].boxL[2] <= smallest)
879	>	smallest = info[i].boxL[2];
880	>	theEcr = 0.5 * smallest;
881	>	}
882	>	else{
883	>	theEcr = globals->getECR();
884	>	}
885
886	<	if( !done && n_per_extra > 2){
887	<	makeElement( i * cellx,
888	<	j * celly + 0.5 * celly,
889	<	k * cellz + 0.5 * cellz );
890	<	done = ( current_mol >= tot_nmol );
891	<	}
886	>	if (!globals->haveEST()){
887	>	sprintf(painCave.errMsg,
888	>	"SimSetup Warning: using default value of 0.05 * the "
889	>	"electrostaticCutoffRadius for the "
890	>	"electrostaticSkinThickness\n");
891	>	painCave.isFatal = 0;
892	>	simError();
893	>	theEst = 0.05 * theEcr;
894	>	}
895	>	else{
896	>	theEst = globals->getEST();
897	>	}
898
899	<	if( !done && n_per_extra > 3){
1186	<	makeElement( i * cellx + 0.5 * cellx,
1187	<	j * celly,
1188	<	k * cellz + 0.5 * cellz );
1189	<	done = ( current_mol >= tot_nmol );
1190	<	}
1191	<	}
899	>	info[i].setEcr(theEcr, theEst);
900		}
901		}
902		}
903
904	<
905	<	for( i=0; i<simnfo->n_atoms; i++ ){
906	<	simnfo->atoms[i]->set_vx( 0.0 );
907	<	simnfo->atoms[i]->set_vy( 0.0 );
1200	<	simnfo->atoms[i]->set_vz( 0.0 );
1201	<	}
904	>	#ifdef IS_MPI
905	>	strcpy(checkPointMsg, "post processing checks out");
906	>	MPIcheckPoint();
907	>	#endif // is_mpi
908		}
909
910	<	void SimSetup::makeElement( double x, double y, double z ){
910	>	void SimSetup::initSystemCoords(void){
911	>	int i;
912
913	<	int k;
1207	<	AtomStamp* current_atom;
1208	<	DirectionalAtom* dAtom;
1209	<	double rotMat[3][3];
913	>	char* inName;
914
915	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
915	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
916
917	<	current_atom = comp_stamps[current_comp]->getAtom( k );
918	<	if( !current_atom->havePosition() ){
919	<	sprintf( painCave.errMsg,
920	<	"SimSetup:initFromBass error.\n"
921	<	"\tComponent %s, atom %s does not have a position specified.\n"
922	<	"\tThe initialization routine is unable to give a start"
923	<	" position.\n",
924	<	comp_stamps[current_comp]->getID(),
925	<	current_atom->getType() );
926	<	painCave.isFatal = 1;
927	<	simError();
917	>	for (i = 0; i < info[0].n_atoms; i++)
918	>	info[0].atoms[i]->setCoords();
919	>
920	>	if (globals->haveInitialConfig()){
921	>	InitializeFromFile* fileInit;
922	>	#ifdef IS_MPI // is_mpi
923	>	if (worldRank == 0){
924	>	#endif //is_mpi
925	>	inName = globals->getInitialConfig();
926	>	fileInit = new InitializeFromFile(inName);
927	>	#ifdef IS_MPI
928		}
929	+	else
930	+	fileInit = new InitializeFromFile(NULL);
931	+	#endif
932	+	fileInit->readInit(info); // default velocities on
933
934	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
935	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
936	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
934	>	delete fileInit;
935	>	}
936	>	else{
937	>	#ifdef IS_MPI
938
939	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
939	>	// no init from bass
940
941	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
941	>	sprintf(painCave.errMsg,
942	>	"Cannot intialize a parallel simulation without an initial configuration file.\n");
943	>	painCave.isFatal = 1;;
944	>	simError();
945
946	<	rotMat[0][0] = 1.0;
1235	<	rotMat[0][1] = 0.0;
1236	<	rotMat[0][2] = 0.0;
946	>	#else
947
948	<	rotMat[1][0] = 0.0;
1239	<	rotMat[1][1] = 1.0;
1240	<	rotMat[1][2] = 0.0;
948	>	initFromBass();
949
1242	–	rotMat[2][0] = 0.0;
1243	–	rotMat[2][1] = 0.0;
1244	–	rotMat[2][2] = 1.0;
950
951	<	dAtom->setA( rotMat );
951	>	#endif
952	>	}
953	>
954	>	#ifdef IS_MPI
955	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
956	>	MPIcheckPoint();
957	>	#endif // is_mpi
958	>	}
959	>
960	>
961	>	void SimSetup::makeOutNames(void){
962	>	int k;
963	>
964	>
965	>	for (k = 0; k < nInfo; k++){
966	>	#ifdef IS_MPI
967	>	if (worldRank == 0){
968	>	#endif // is_mpi
969	>
970	>	if (globals->haveFinalConfig()){
971	>	strcpy(info[k].finalName, globals->getFinalConfig());
972	>	}
973	>	else{
974	>	strcpy(info[k].finalName, inFileName);
975	>	char* endTest;
976	>	int nameLength = strlen(info[k].finalName);
977	>	endTest = &(info[k].finalName[nameLength - 5]);
978	>	if (!strcmp(endTest, ".bass")){
979	>	strcpy(endTest, ".eor");
980	>	}
981	>	else if (!strcmp(endTest, ".BASS")){
982	>	strcpy(endTest, ".eor");
983	>	}
984	>	else{
985	>	endTest = &(info[k].finalName[nameLength - 4]);
986	>	if (!strcmp(endTest, ".bss")){
987	>	strcpy(endTest, ".eor");
988	>	}
989	>	else if (!strcmp(endTest, ".mdl")){
990	>	strcpy(endTest, ".eor");
991	>	}
992	>	else{
993	>	strcat(info[k].finalName, ".eor");
994	>	}
995	>	}
996	>	}
997	>
998	>	// make the sample and status out names
999	>
1000	>	strcpy(info[k].sampleName, inFileName);
1001	>	char* endTest;
1002	>	int nameLength = strlen(info[k].sampleName);
1003	>	endTest = &(info[k].sampleName[nameLength - 5]);
1004	>	if (!strcmp(endTest, ".bass")){
1005	>	strcpy(endTest, ".dump");
1006	>	}
1007	>	else if (!strcmp(endTest, ".BASS")){
1008	>	strcpy(endTest, ".dump");
1009	>	}
1010	>	else{
1011	>	endTest = &(info[k].sampleName[nameLength - 4]);
1012	>	if (!strcmp(endTest, ".bss")){
1013	>	strcpy(endTest, ".dump");
1014	>	}
1015	>	else if (!strcmp(endTest, ".mdl")){
1016	>	strcpy(endTest, ".dump");
1017	>	}
1018	>	else{
1019	>	strcat(info[k].sampleName, ".dump");
1020	>	}
1021	>	}
1022	>
1023	>	strcpy(info[k].statusName, inFileName);
1024	>	nameLength = strlen(info[k].statusName);
1025	>	endTest = &(info[k].statusName[nameLength - 5]);
1026	>	if (!strcmp(endTest, ".bass")){
1027	>	strcpy(endTest, ".stat");
1028	>	}
1029	>	else if (!strcmp(endTest, ".BASS")){
1030	>	strcpy(endTest, ".stat");
1031	>	}
1032	>	else{
1033	>	endTest = &(info[k].statusName[nameLength - 4]);
1034	>	if (!strcmp(endTest, ".bss")){
1035	>	strcpy(endTest, ".stat");
1036	>	}
1037	>	else if (!strcmp(endTest, ".mdl")){
1038	>	strcpy(endTest, ".stat");
1039	>	}
1040	>	else{
1041	>	strcat(info[k].statusName, ".stat");
1042	>	}
1043	>	}
1044	>
1045	>	#ifdef IS_MPI
1046	>
1047		}
1048	+	#endif // is_mpi
1049	+	}
1050	+	}
1051
1052	<	current_atom_ndx++;
1052	>
1053	>	void SimSetup::sysObjectsCreation(void){
1054	>	int i, k;
1055	>
1056	>	// create the forceField
1057	>
1058	>	createFF();
1059	>
1060	>	// extract componentList
1061	>
1062	>	compList();
1063	>
1064	>	// calc the number of atoms, bond, bends, and torsions
1065	>
1066	>	calcSysValues();
1067	>
1068	>	#ifdef IS_MPI
1069	>	// divide the molecules among the processors
1070	>
1071	>	mpiMolDivide();
1072	>	#endif //is_mpi
1073	>
1074	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1075	>
1076	>	makeSysArrays();
1077	>
1078	>	// make and initialize the molecules (all but atomic coordinates)
1079	>
1080	>	makeMolecules();
1081	>
1082	>	for (k = 0; k < nInfo; k++){
1083	>	info[k].identArray = new int[info[k].n_atoms];
1084	>	for (i = 0; i < info[k].n_atoms; i++){
1085	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1086	>	}
1087		}
1088	+	}
1089
1252	–	current_mol++;
1253	–	current_comp_mol++;
1090
1091	<	if( current_comp_mol >= components_nmol[current_comp] ){
1091	>	void SimSetup::createFF(void){
1092	>	switch (ffCase){
1093	>	case FF_DUFF:
1094	>	the_ff = new DUFF();
1095	>	break;
1096
1097	<	current_comp_mol = 0;
1098	<	current_comp++;
1097	>	case FF_LJ:
1098	>	the_ff = new LJFF();
1099	>	break;
1100	>
1101	>	case FF_EAM:
1102	>	the_ff = new EAM_FF();
1103	>	break;
1104	>
1105	>	default:
1106	>	sprintf(painCave.errMsg,
1107	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1108	>	painCave.isFatal = 1;
1109	>	simError();
1110	>	}
1111	>
1112	>	#ifdef IS_MPI
1113	>	strcpy(checkPointMsg, "ForceField creation successful");
1114	>	MPIcheckPoint();
1115	>	#endif // is_mpi
1116	>	}
1117	>
1118	>
1119	>	void SimSetup::compList(void){
1120	>	int i;
1121	>	char* id;
1122	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1123	>	LinkedMolStamp* currentStamp = NULL;
1124	>	comp_stamps = new MoleculeStamp * [n_components];
1125	>
1126	>	// make an array of molecule stamps that match the components used.
1127	>	// also extract the used stamps out into a separate linked list
1128	>
1129	>	for (i = 0; i < nInfo; i++){
1130	>	info[i].nComponents = n_components;
1131	>	info[i].componentsNmol = components_nmol;
1132	>	info[i].compStamps = comp_stamps;
1133	>	info[i].headStamp = headStamp;
1134	>	}
1135	>
1136	>
1137	>	for (i = 0; i < n_components; i++){
1138	>	id = the_components[i]->getType();
1139	>	comp_stamps[i] = NULL;
1140	>
1141	>	// check to make sure the component isn't already in the list
1142	>
1143	>	comp_stamps[i] = headStamp->match(id);
1144	>	if (comp_stamps[i] == NULL){
1145	>	// extract the component from the list;
1146	>
1147	>	currentStamp = stamps->extractMolStamp(id);
1148	>	if (currentStamp == NULL){
1149	>	sprintf(painCave.errMsg,
1150	>	"SimSetup error: Component \"%s\" was not found in the "
1151	>	"list of declared molecules\n",
1152	>	id);
1153	>	painCave.isFatal = 1;
1154	>	simError();
1155	>	}
1156	>
1157	>	headStamp->add(currentStamp);
1158	>	comp_stamps[i] = headStamp->match(id);
1159	>	}
1160	>	}
1161	>
1162	>	#ifdef IS_MPI
1163	>	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1164	>	MPIcheckPoint();
1165	>	#endif // is_mpi
1166	>	}
1167	>
1168	>	void SimSetup::calcSysValues(void){
1169	>	int i;
1170	>
1171	>	int* molMembershipArray;
1172	>
1173	>	tot_atoms = 0;
1174	>	tot_bonds = 0;
1175	>	tot_bends = 0;
1176	>	tot_torsions = 0;
1177	>	for (i = 0; i < n_components; i++){
1178	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1179	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1180	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1181	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1182	>	}
1183	>
1184	>	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1185	>	molMembershipArray = new int[tot_atoms];
1186	>
1187	>	for (i = 0; i < nInfo; i++){
1188	>	info[i].n_atoms = tot_atoms;
1189	>	info[i].n_bonds = tot_bonds;
1190	>	info[i].n_bends = tot_bends;
1191	>	info[i].n_torsions = tot_torsions;
1192	>	info[i].n_SRI = tot_SRI;
1193	>	info[i].n_mol = tot_nmol;
1194	>
1195	>	info[i].molMembershipArray = molMembershipArray;
1196	>	}
1197	>	}
1198	>
1199	>	#ifdef IS_MPI
1200	>
1201	>	void SimSetup::mpiMolDivide(void){
1202	>	int i, j, k;
1203	>	int localMol, allMol;
1204	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1205	>
1206	>	mpiSim = new mpiSimulation(info);
1207	>
1208	>	globalIndex = mpiSim->divideLabor();
1209	>
1210	>	// set up the local variables
1211	>
1212	>	mol2proc = mpiSim->getMolToProcMap();
1213	>	molCompType = mpiSim->getMolComponentType();
1214	>
1215	>	allMol = 0;
1216	>	localMol = 0;
1217	>	local_atoms = 0;
1218	>	local_bonds = 0;
1219	>	local_bends = 0;
1220	>	local_torsions = 0;
1221	>	globalAtomIndex = 0;
1222	>
1223	>
1224	>	for (i = 0; i < n_components; i++){
1225	>	for (j = 0; j < components_nmol[i]; j++){
1226	>	if (mol2proc[allMol] == worldRank){
1227	>	local_atoms += comp_stamps[i]->getNAtoms();
1228	>	local_bonds += comp_stamps[i]->getNBonds();
1229	>	local_bends += comp_stamps[i]->getNBends();
1230	>	local_torsions += comp_stamps[i]->getNTorsions();
1231	>	localMol++;
1232	>	}
1233	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1234	>	info[0].molMembershipArray[globalAtomIndex] = allMol;
1235	>	globalAtomIndex++;
1236	>	}
1237	>
1238	>	allMol++;
1239	>	}
1240	>	}
1241	>	local_SRI = local_bonds + local_bends + local_torsions;
1242	>
1243	>	info[0].n_atoms = mpiSim->getMyNlocal();
1244	>
1245	>	if (local_atoms != info[0].n_atoms){
1246	>	sprintf(painCave.errMsg,
1247	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1248	>	" localAtom (%d) are not equal.\n",
1249	>	info[0].n_atoms, local_atoms);
1250	>	painCave.isFatal = 1;
1251	>	simError();
1252	>	}
1253	>
1254	>	info[0].n_bonds = local_bonds;
1255	>	info[0].n_bends = local_bends;
1256	>	info[0].n_torsions = local_torsions;
1257	>	info[0].n_SRI = local_SRI;
1258	>	info[0].n_mol = localMol;
1259	>
1260	>	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1261	>	MPIcheckPoint();
1262	>	}
1263	>
1264	>	#endif // is_mpi
1265	>
1266	>
1267	>	void SimSetup::makeSysArrays(void){
1268	>
1269	>	#ifndef IS_MPI
1270	>	int k, j;
1271	>	#endif // is_mpi
1272	>	int i, l;
1273	>
1274	>	Atom** the_atoms;
1275	>	Molecule* the_molecules;
1276	>	Exclude** the_excludes;
1277	>
1278	>
1279	>	for (l = 0; l < nInfo; l++){
1280	>	// create the atom and short range interaction arrays
1281	>
1282	>	the_atoms = new Atom * [info[l].n_atoms];
1283	>	the_molecules = new Molecule[info[l].n_mol];
1284	>	int molIndex;
1285	>
1286	>	// initialize the molecule's stampID's
1287	>
1288	>	#ifdef IS_MPI
1289	>
1290	>
1291	>	molIndex = 0;
1292	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1293	>	if (mol2proc[i] == worldRank){
1294	>	the_molecules[molIndex].setStampID(molCompType[i]);
1295	>	the_molecules[molIndex].setMyIndex(molIndex);
1296	>	the_molecules[molIndex].setGlobalIndex(i);
1297	>	molIndex++;
1298	>	}
1299	>	}
1300	>
1301	>	#else // is_mpi
1302	>
1303	>	molIndex = 0;
1304	>	globalAtomIndex = 0;
1305	>	for (i = 0; i < n_components; i++){
1306	>	for (j = 0; j < components_nmol[i]; j++){
1307	>	the_molecules[molIndex].setStampID(i);
1308	>	the_molecules[molIndex].setMyIndex(molIndex);
1309	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1310	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1311	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1312	>	globalAtomIndex++;
1313	>	}
1314	>	molIndex++;
1315	>	}
1316	>	}
1317	>
1318	>
1319	>	#endif // is_mpi
1320	>
1321	>
1322	>	if (info[l].n_SRI){
1323	>	Exclude::createArray(info[l].n_SRI);
1324	>	the_excludes = new Exclude * [info[l].n_SRI];
1325	>	for (int ex = 0; ex < info[l].n_SRI; ex++){
1326	>	the_excludes[ex] = new Exclude(ex);
1327	>	}
1328	>	info[l].globalExcludes = new int;
1329	>	info[l].n_exclude = info[l].n_SRI;
1330	>	}
1331	>	else{
1332	>	Exclude::createArray(1);
1333	>	the_excludes = new Exclude * ;
1334	>	the_excludes[0] = new Exclude(0);
1335	>	the_excludes[0]->setPair(0, 0);
1336	>	info[l].globalExcludes = new int;
1337	>	info[l].globalExcludes[0] = 0;
1338	>	info[l].n_exclude = 0;
1339	>	}
1340	>
1341	>	// set the arrays into the SimInfo object
1342	>
1343	>	info[l].atoms = the_atoms;
1344	>	info[l].molecules = the_molecules;
1345	>	info[l].nGlobalExcludes = 0;
1346	>	info[l].excludes = the_excludes;
1347	>
1348	>	the_ff->setSimInfo(info);
1349		}
1350		}
1351	+
1352	+	void SimSetup::makeIntegrator(void){
1353	+	int k;
1354	+
1355	+	NVE<RealIntegrator>* myNVE = NULL;
1356	+	NVT<RealIntegrator>* myNVT = NULL;
1357	+	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1358	+	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1359	+	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1360	+
1361	+	for (k = 0; k < nInfo; k++){
1362	+	switch (ensembleCase){
1363	+	case NVE_ENS:
1364	+	if (globals->haveZconstraints()){
1365	+	setupZConstraint(info[k]);
1366	+	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1367	+	}
1368	+	else{
1369	+	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1370	+	}
1371	+
1372	+	info->the_integrator = myNVE;
1373	+	break;
1374	+
1375	+	case NVT_ENS:
1376	+	if (globals->haveZconstraints()){
1377	+	setupZConstraint(info[k]);
1378	+	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1379	+	}
1380	+	else
1381	+	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1382	+
1383	+	myNVT->setTargetTemp(globals->getTargetTemp());
1384	+
1385	+	if (globals->haveTauThermostat())
1386	+	myNVT->setTauThermostat(globals->getTauThermostat());
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	+
1395	+	info->the_integrator = myNVT;
1396	+	break;
1397	+
1398	+	case NPTi_ENS:
1399	+	if (globals->haveZconstraints()){
1400	+	setupZConstraint(info[k]);
1401	+	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1402	+	}
1403	+	else
1404	+	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1405	+
1406	+	myNPTi->setTargetTemp(globals->getTargetTemp());
1407	+
1408	+	if (globals->haveTargetPressure())
1409	+	myNPTi->setTargetPressure(globals->getTargetPressure());
1410	+	else{
1411	+	sprintf(painCave.errMsg,
1412	+	"SimSetup error: If you use a constant pressure\n"
1413	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1414	+	painCave.isFatal = 1;
1415	+	simError();
1416	+	}
1417	+
1418	+	if (globals->haveTauThermostat())
1419	+	myNPTi->setTauThermostat(globals->getTauThermostat());
1420	+	else{
1421	+	sprintf(painCave.errMsg,
1422	+	"SimSetup error: If you use an NPT\n"
1423	+	"    ensemble, you must set tauThermostat.\n");
1424	+	painCave.isFatal = 1;
1425	+	simError();
1426	+	}
1427	+
1428	+	if (globals->haveTauBarostat())
1429	+	myNPTi->setTauBarostat(globals->getTauBarostat());
1430	+	else{
1431	+	sprintf(painCave.errMsg,
1432	+	"SimSetup error: If you use an NPT\n"
1433	+	"    ensemble, you must set tauBarostat.\n");
1434	+	painCave.isFatal = 1;
1435	+	simError();
1436	+	}
1437	+
1438	+	info->the_integrator = myNPTi;
1439	+	break;
1440	+
1441	+	case NPTf_ENS:
1442	+	if (globals->haveZconstraints()){
1443	+	setupZConstraint(info[k]);
1444	+	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1445	+	}
1446	+	else
1447	+	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1448	+
1449	+	myNPTf->setTargetTemp(globals->getTargetTemp());
1450	+
1451	+	if (globals->haveTargetPressure())
1452	+	myNPTf->setTargetPressure(globals->getTargetPressure());
1453	+	else{
1454	+	sprintf(painCave.errMsg,
1455	+	"SimSetup error: If you use a constant pressure\n"
1456	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1457	+	painCave.isFatal = 1;
1458	+	simError();
1459	+	}
1460	+
1461	+	if (globals->haveTauThermostat())
1462	+	myNPTf->setTauThermostat(globals->getTauThermostat());
1463	+	else{
1464	+	sprintf(painCave.errMsg,
1465	+	"SimSetup error: If you use an NPT\n"
1466	+	"    ensemble, you must set tauThermostat.\n");
1467	+	painCave.isFatal = 1;
1468	+	simError();
1469	+	}
1470	+
1471	+	if (globals->haveTauBarostat())
1472	+	myNPTf->setTauBarostat(globals->getTauBarostat());
1473	+	else{
1474	+	sprintf(painCave.errMsg,
1475	+	"SimSetup error: If you use an NPT\n"
1476	+	"    ensemble, you must set tauBarostat.\n");
1477	+	painCave.isFatal = 1;
1478	+	simError();
1479	+	}
1480	+
1481	+	info->the_integrator = myNPTf;
1482	+	break;
1483	+
1484	+	case NPTxyz_ENS:
1485	+	if (globals->haveZconstraints()){
1486	+	setupZConstraint(info[k]);
1487	+	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1488	+	}
1489	+	else
1490	+	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1491	+
1492	+	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1493	+
1494	+	if (globals->haveTargetPressure())
1495	+	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1496	+	else{
1497	+	sprintf(painCave.errMsg,
1498	+	"SimSetup error: If you use a constant pressure\n"
1499	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1500	+	painCave.isFatal = 1;
1501	+	simError();
1502	+	}
1503	+
1504	+	if (globals->haveTauThermostat())
1505	+	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1506	+	else{
1507	+	sprintf(painCave.errMsg,
1508	+	"SimSetup error: If you use an NPT\n"
1509	+	"    ensemble, you must set tauThermostat.\n");
1510	+	painCave.isFatal = 1;
1511	+	simError();
1512	+	}
1513	+
1514	+	if (globals->haveTauBarostat())
1515	+	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1516	+	else{
1517	+	sprintf(painCave.errMsg,
1518	+	"SimSetup error: If you use an NPT\n"
1519	+	"    ensemble, you must set tauBarostat.\n");
1520	+	painCave.isFatal = 1;
1521	+	simError();
1522	+	}
1523	+
1524	+	info->the_integrator = myNPTxyz;
1525	+	break;
1526	+
1527	+	default:
1528	+	sprintf(painCave.errMsg,
1529	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1530	+	painCave.isFatal = 1;
1531	+	simError();
1532	+	}
1533	+	}
1534	+	}
1535	+
1536	+	void SimSetup::initFortran(void){
1537	+	info[0].refreshSim();
1538	+
1539	+	if (!strcmp(info[0].mixingRule, "standard")){
1540	+	the_ff->initForceField(LB_MIXING_RULE);
1541	+	}
1542	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1543	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1544	+	}
1545	+	else{
1546	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1547	+	info[0].mixingRule);
1548	+	painCave.isFatal = 1;
1549	+	simError();
1550	+	}
1551	+
1552	+
1553	+	#ifdef IS_MPI
1554	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1555	+	MPIcheckPoint();
1556	+	#endif // is_mpi
1557	+	}
1558	+
1559	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1560	+	int nZConstraints;
1561	+	ZconStamp** zconStamp;
1562	+
1563	+	if (globals->haveZconstraintTime()){
1564	+	//add sample time of z-constraint  into SimInfo's property list
1565	+	DoubleData* zconsTimeProp = new DoubleData();
1566	+	zconsTimeProp->setID(ZCONSTIME_ID);
1567	+	zconsTimeProp->setData(globals->getZconsTime());
1568	+	theInfo.addProperty(zconsTimeProp);
1569	+	}
1570	+	else{
1571	+	sprintf(painCave.errMsg,
1572	+	"ZConstraint error: If you use an ZConstraint\n"
1573	+	" , you must set sample time.\n");
1574	+	painCave.isFatal = 1;
1575	+	simError();
1576	+	}
1577	+
1578	+	//push zconsTol into siminfo, if user does not specify
1579	+	//value for zconsTol, a default value will be used
1580	+	DoubleData* zconsTol = new DoubleData();
1581	+	zconsTol->setID(ZCONSTOL_ID);
1582	+	if (globals->haveZconsTol()){
1583	+	zconsTol->setData(globals->getZconsTol());
1584	+	}
1585	+	else{
1586	+	double defaultZConsTol = 0.01;
1587	+	sprintf(painCave.errMsg,
1588	+	"ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n"
1589	+	" , default value %f is used.\n",
1590	+	defaultZConsTol);
1591	+	painCave.isFatal = 0;
1592	+	simError();
1593	+
1594	+	zconsTol->setData(defaultZConsTol);
1595	+	}
1596	+	theInfo.addProperty(zconsTol);
1597	+
1598	+	//set Force Subtraction Policy
1599	+	StringData* zconsForcePolicy = new StringData();
1600	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1601	+
1602	+	if (globals->haveZconsForcePolicy()){
1603	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1604	+	}
1605	+	else{
1606	+	sprintf(painCave.errMsg,
1607	+	"ZConstraint Warning: User does not set force Subtraction policy, "
1608	+	"PolicyByMass is used\n");
1609	+	painCave.isFatal = 0;
1610	+	simError();
1611	+	zconsForcePolicy->setData("BYMASS");
1612	+	}
1613	+
1614	+	theInfo.addProperty(zconsForcePolicy);
1615	+
1616	+	//Determine the name of ouput file and add it into SimInfo's property list
1617	+	//Be careful, do not use inFileName, since it is a pointer which
1618	+	//point to a string at master node, and slave nodes do not contain that string
1619	+
1620	+	string zconsOutput(theInfo.finalName);
1621	+
1622	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1623	+
1624	+	StringData* zconsFilename = new StringData();
1625	+	zconsFilename->setID(ZCONSFILENAME_ID);
1626	+	zconsFilename->setData(zconsOutput);
1627	+
1628	+	theInfo.addProperty(zconsFilename);
1629	+
1630	+	//setup index, pos and other parameters of z-constraint molecules
1631	+	nZConstraints = globals->getNzConstraints();
1632	+	theInfo.nZconstraints = nZConstraints;
1633	+
1634	+	zconStamp = globals->getZconStamp();
1635	+	ZConsParaItem tempParaItem;
1636	+
1637	+	ZConsParaData* zconsParaData = new ZConsParaData();
1638	+	zconsParaData->setID(ZCONSPARADATA_ID);
1639	+
1640	+	for (int i = 0; i < nZConstraints; i++){
1641	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1642	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1643	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1644	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1645	+
1646	+	zconsParaData->addItem(tempParaItem);
1647	+	}
1648	+
1649	+	//check the uniqueness of index
1650	+	if(!zconsParaData->isIndexUnique()){
1651	+	sprintf(painCave.errMsg,
1652	+	"ZConstraint Error: molIndex is not unique\n");
1653	+	painCave.isFatal = 1;
1654	+	simError();
1655	+	}
1656	+
1657	+	//sort the parameters by index of molecules
1658	+	zconsParaData->sortByIndex();
1659	+
1660	+	//push data into siminfo, therefore, we can retrieve later
1661	+	theInfo.addProperty(zconsParaData);
1662	+	}

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