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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 580 by gezelter, Wed Jul 9 13:56:36 2003 UTC vs.
Revision 746 by mmeineke, Thu Sep 4 21:48:35 2003 UTC

#	Line 1 | Line 1
1	+	#include <algorithm>
2		#include <cstdlib>
3		#include <iostream>
4		#include <cmath>
5	+	#include <string>
6	+	#include <sprng.h>
7
8		#include "SimSetup.hpp"
9	+	#include "ReadWrite.hpp"
10		#include "parse_me.h"
11		#include "Integrator.hpp"
12		#include "simError.h"
#	Line 14 | Line 18
18
19		// some defines for ensemble and Forcefield  cases
20
21	<	#define NVE_ENS 0
22	<	#define NVT_ENS 1
23	<	#define NPTi_ENS 2
24	<	#define NPTf_ENS 3
21	>	#define NVE_ENS        0
22	>	#define NVT_ENS        1
23	>	#define NPTi_ENS       2
24	>	#define NPTf_ENS       3
25	>	#define NPTim_ENS      4
26	>	#define NPTfm_ENS      5
27
28		#define FF_DUFF 0
29		#define FF_LJ   1
30	+	#define FF_EAM  2
31
32	+	using namespace std;
33
34		SimSetup::SimSetup(){
35	+	isInfoArray = 0;
36	+	nInfo = 1;
37	+
38		stamps = new MakeStamps();
39		globals = new Globals();
40	<
40	>
41	>
42		#ifdef IS_MPI
43	<	strcpy( checkPointMsg, "SimSetup creation successful" );
43	>	strcpy(checkPointMsg, "SimSetup creation successful");
44		MPIcheckPoint();
45		#endif // IS_MPI
46		}
#	Line 38 | Line 50 | void SimSetup::parseFile( char* fileName ){
50		delete globals;
51		}
52
53	<	void SimSetup::parseFile( char* fileName ){
53	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
54	>	info = the_info;
55	>	nInfo = theNinfo;
56	>	isInfoArray = 1;
57	>	}
58
59	+
60	+	void SimSetup::parseFile(char* fileName){
61		#ifdef IS_MPI
62	<	if( worldRank == 0 ){
62	>	if (worldRank == 0){
63		#endif // is_mpi
64	<
64	>
65		inFileName = fileName;
66	<	set_interface_stamps( stamps, globals );
67	<
66	>	set_interface_stamps(stamps, globals);
67	>
68		#ifdef IS_MPI
69		mpiEventInit();
70		#endif
71
72	<	yacc_BASS( fileName );
72	>	yacc_BASS(fileName);
73
74		#ifdef IS_MPI
75		throwMPIEvent(NULL);
76		}
77	<	else receiveParse();
77	>	else{
78	>	receiveParse();
79	>	}
80		#endif
81
82		}
83
84		#ifdef IS_MPI
85		void SimSetup::receiveParse(void){
86	<
87	<	set_interface_stamps( stamps, globals );
88	<	mpiEventInit();
89	<	MPIcheckPoint();
70	<	mpiEventLoop();
71	<
86	>	set_interface_stamps(stamps, globals);
87	>	mpiEventInit();
88	>	MPIcheckPoint();
89	>	mpiEventLoop();
90		}
91
92		#endif // is_mpi
93
94	<	void SimSetup::createSim( void ){
77	<
78	<	MakeStamps *the_stamps;
79	<	Globals* the_globals;
94	>	void SimSetup::createSim(void){
95		int i, j, k, globalAtomIndex;
81	–
82	–	int ensembleCase;
83	–	int ffCase;
84	–
85	–	ensembleCase = -1;
86	–	ffCase = -1;
96
97	<	// get the stamps and globals;
89	<	the_stamps = stamps;
90	<	the_globals = globals;
97	>	// gather all of the information from the Bass file
98
99	<	// set the easy ones first
93	<	simnfo->target_temp = the_globals->getTargetTemp();
94	<	simnfo->dt = the_globals->getDt();
95	<	simnfo->run_time = the_globals->getRunTime();
99	>	gatherInfo();
100
101	<	// get the ones we know are there, yet still may need some work.
98	<	n_components = the_globals->getNComponents();
99	<	strcpy( force_field, the_globals->getForceField() );
101	>	// creation of complex system objects
102
103	<	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
102	<	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
103	<	else{
104	<	sprintf( painCave.errMsg,
105	<	"SimSetup Error. Unrecognized force field -> %s\n",
106	<	force_field );
107	<	painCave.isFatal = 1;
108	<	simError();
109	<	}
103	>	sysObjectsCreation();
104
105	<	// get the ensemble:
112	<	strcpy( ensemble, the_globals->getEnsemble() );
105	>	// check on the post processing info
106
107	<	if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
108	<	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
109	<	else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
110	<	ensembleCase = NPTi_ENS;
111	<	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
112	<	else{
120	<	sprintf( painCave.errMsg,
121	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
122	<	"reverting to NVE for this simulation.\n",
123	<	ensemble );
124	<	painCave.isFatal = 0;
125	<	simError();
126	<	strcpy( ensemble, "NVE" );
127	<	ensembleCase = NVE_ENS;
107	>	finalInfoCheck();
108	>
109	>	// initialize the system coordinates
110	>
111	>	if (!isInfoArray){
112	>	initSystemCoords();
113		}
129	–	strcpy( simnfo->ensemble, ensemble );
114
115	+	// make the output filenames
116
117	<	//   if( !strcasecmp( ensemble, "NPT" ) ) {
133	<	//     the_extendedsystem = new ExtendedSystem( simnfo );
134	<	//     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
135	<	//     if (the_globals->haveTargetPressure())
136	<	//       the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
137	<	//     else {
138	<	//       sprintf( painCave.errMsg,
139	<	//                "SimSetup error: If you use the constant pressure\n"
140	<	//                "    ensemble, you must set targetPressure.\n"
141	<	//                "    This was found in the BASS file.\n");
142	<	//       painCave.isFatal = 1;
143	<	//       simError();
144	<	//     }
117	>	makeOutNames();
118
119	<	//     if (the_globals->haveTauThermostat())
147	<	//       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
148	<	//     else if (the_globals->haveQmass())
149	<	//       the_extendedsystem->setQmass(the_globals->getQmass());
150	<	//     else {
151	<	//       sprintf( painCave.errMsg,
152	<	//                "SimSetup error: If you use one of the constant temperature\n"
153	<	//                "    ensembles, you must set either tauThermostat or qMass.\n"
154	<	//                "    Neither of these was found in the BASS file.\n");
155	<	//       painCave.isFatal = 1;
156	<	//       simError();
157	<	//     }
119	>	// make the integrator
120
121	<	//     if (the_globals->haveTauBarostat())
160	<	//       the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
161	<	//     else {
162	<	//       sprintf( painCave.errMsg,
163	<	//                "SimSetup error: If you use the constant pressure\n"
164	<	//                "    ensemble, you must set tauBarostat.\n"
165	<	//                "    This was found in the BASS file.\n");
166	<	//       painCave.isFatal = 1;
167	<	//       simError();
168	<	//     }
121	>	makeIntegrator();
122
123	<	//   } else if ( !strcasecmp( ensemble, "NVT") ) {
124	<	//     the_extendedsystem = new ExtendedSystem( simnfo );
125	<	//     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
123	>	#ifdef IS_MPI
124	>	mpiSim->mpiRefresh();
125	>	#endif
126
127	<	//     if (the_globals->haveTauThermostat())
175	<	//       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
176	<	//     else if (the_globals->haveQmass())
177	<	//       the_extendedsystem->setQmass(the_globals->getQmass());
178	<	//     else {
179	<	//       sprintf( painCave.errMsg,
180	<	//                "SimSetup error: If you use one of the constant temperature\n"
181	<	//                "    ensembles, you must set either tauThermostat or qMass.\n"
182	<	//                "    Neither of these was found in the BASS file.\n");
183	<	//       painCave.isFatal = 1;
184	<	//       simError();
185	<	//     }
127	>	// initialize the Fortran
128
129	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
130	<	simnfo->usePBC = the_globals->getPBC();
189	<
190	<	int usesDipoles = 0;
191	<	switch( ffCase ){
129	>	initFortran();
130	>	}
131
193	–	case FF_DUFF:
194	–	the_ff = new DUFF();
195	–	usesDipoles = 1;
196	–	break;
132
133	<	case FF_LJ:
134	<	the_ff = new LJFF();
135	<	break;
133	>	void SimSetup::makeMolecules(void){
134	>	int k, l;
135	>	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
136	>	molInit molInfo;
137	>	DirectionalAtom* dAtom;
138	>	LinkedAssign* extras;
139	>	LinkedAssign* current_extra;
140	>	AtomStamp* currentAtom;
141	>	BondStamp* currentBond;
142	>	BendStamp* currentBend;
143	>	TorsionStamp* currentTorsion;
144
145	<	default:
146	<	sprintf( painCave.errMsg,
147	<	"SimSetup Error. Unrecognized force field in case statement.\n");
205	<	painCave.isFatal = 1;
206	<	simError();
207	<	}
145	>	bond_pair* theBonds;
146	>	bend_set* theBends;
147	>	torsion_set* theTorsions;
148
209	–	#ifdef IS_MPI
210	–	strcpy( checkPointMsg, "ForceField creation successful" );
211	–	MPIcheckPoint();
212	–	#endif // is_mpi
149
150	<	// get the components and calculate the tot_nMol and indvidual n_mol
215	<	the_components = the_globals->getComponents();
216	<	components_nmol = new int[n_components];
217	<	comp_stamps = new MoleculeStamp*[n_components];
150	>	//init the forceField paramters
151
152	<	if( !the_globals->haveNMol() ){
220	<	// we don't have the total number of molecules, so we assume it is
221	<	// given in each component
152	>	the_ff->readParams();
153
223	–	tot_nmol = 0;
224	–	for( i=0; i<n_components; i++ ){
154
155	<	if( !the_components[i]->haveNMol() ){
227	<	// we have a problem
228	<	sprintf( painCave.errMsg,
229	<	"SimSetup Error. No global NMol or component NMol"
230	<	" given. Cannot calculate the number of atoms.\n" );
231	<	painCave.isFatal = 1;
232	<	simError();
233	<	}
155	>	// init the atoms
156
157	<	tot_nmol += the_components[i]->getNMol();
236	<	components_nmol[i] = the_components[i]->getNMol();
237	<	}
238	<	}
239	<	else{
240	<	sprintf( painCave.errMsg,
241	<	"SimSetup error.\n"
242	<	"\tSorry, the ability to specify total"
243	<	" nMols and then give molfractions in the components\n"
244	<	"\tis not currently supported."
245	<	" Please give nMol in the components.\n" );
246	<	painCave.isFatal = 1;
247	<	simError();
248	<
249	<
250	<	//     tot_nmol = the_globals->getNMol();
251	<
252	<	//   //we have the total number of molecules, now we check for molfractions
253	<	//     for( i=0; i<n_components; i++ ){
254	<
255	<	//       if( !the_components[i]->haveMolFraction() ){
256	<
257	<	//  if( !the_components[i]->haveNMol() ){
258	<	//    //we have a problem
259	<	//    std::cerr << "SimSetup error. Neither molFraction nor "
260	<	//              << " nMol was given in component
261	<
262	<	}
157	>	double ux, uy, uz, u, uSqr;
158
159	<	#ifdef IS_MPI
160	<	strcpy( checkPointMsg, "Have the number of components" );
266	<	MPIcheckPoint();
267	<	#endif // is_mpi
159	>	for (k = 0; k < nInfo; k++){
160	>	the_ff->setSimInfo(&(info[k]));
161
162	<	// make an array of molecule stamps that match the components used.
163	<	// also extract the used stamps out into a separate linked list
162	>	atomOffset = 0;
163	>	excludeOffset = 0;
164	>	for (i = 0; i < info[k].n_mol; i++){
165	>	stampID = info[k].molecules[i].getStampID();
166
167	<	simnfo->nComponents = n_components;
168	<	simnfo->componentsNmol = components_nmol;
169	<	simnfo->compStamps = comp_stamps;
170	<	simnfo->headStamp = new LinkedMolStamp();
171	<
277	<	char* id;
278	<	LinkedMolStamp* headStamp = simnfo->headStamp;
279	<	LinkedMolStamp* currentStamp = NULL;
280	<	for( i=0; i<n_components; i++ ){
167	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
168	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
169	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
170	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
171	>	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
172
173	<	id = the_components[i]->getType();
174	<	comp_stamps[i] = NULL;
175	<
176	<	// check to make sure the component isn't already in the list
173	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
174	>	molInfo.myExcludes = &(info[k].excludes[excludeOffset]);
175	>	molInfo.myBonds = new Bond * [molInfo.nBonds];
176	>	molInfo.myBends = new Bend * [molInfo.nBends];
177	>	molInfo.myTorsions = new Torsion * [molInfo.nTorsions];
178
179	<	comp_stamps[i] = headStamp->match( id );
180	<	if( comp_stamps[i] == NULL ){
181	<
290	<	// extract the component from the list;
291	<
292	<	currentStamp = the_stamps->extractMolStamp( id );
293	<	if( currentStamp == NULL ){
294	<	sprintf( painCave.errMsg,
295	<	"SimSetup error: Component \"%s\" was not found in the "
296	<	"list of declared molecules\n",
297	<	id );
298	<	painCave.isFatal = 1;
299	<	simError();
300	<	}
301	<
302	<	headStamp->add( currentStamp );
303	<	comp_stamps[i] = headStamp->match( id );
304	<	}
305	<	}
179	>	theBonds = new bond_pair[molInfo.nBonds];
180	>	theBends = new bend_set[molInfo.nBends];
181	>	theTorsions = new torsion_set[molInfo.nTorsions];
182
183	<	#ifdef IS_MPI
308	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
309	<	MPIcheckPoint();
310	<	#endif // is_mpi
311	<
183	>	// make the Atoms
184
185	+	for (j = 0; j < molInfo.nAtoms; j++){
186	+	currentAtom = comp_stamps[stampID]->getAtom(j);
187	+	if (currentAtom->haveOrientation()){
188	+	dAtom = new DirectionalAtom((j + atomOffset),
189	+	info[k].getConfiguration());
190	+	info[k].n_oriented++;
191	+	molInfo.myAtoms[j] = dAtom;
192
193	+	ux = currentAtom->getOrntX();
194	+	uy = currentAtom->getOrntY();
195	+	uz = currentAtom->getOrntZ();
196
197	<	// caclulate the number of atoms, bonds, bends and torsions
197	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
198
199	<	tot_atoms = 0;
200	<	tot_bonds = 0;
201	<	tot_bends = 0;
202	<	tot_torsions = 0;
321	<	for( i=0; i<n_components; i++ ){
322	<
323	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
324	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
325	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
326	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
327	<	}
199	>	u = sqrt(uSqr);
200	>	ux = ux / u;
201	>	uy = uy / u;
202	>	uz = uz / u;
203
204	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
204	>	dAtom->setSUx(ux);
205	>	dAtom->setSUy(uy);
206	>	dAtom->setSUz(uz);
207	>	}
208	>	else{
209	>	molInfo.myAtoms[j] = new GeneralAtom((j + atomOffset),
210	>	info[k].getConfiguration());
211	>	}
212	>	molInfo.myAtoms[j]->setType(currentAtom->getType());
213
331	–	simnfo->n_atoms = tot_atoms;
332	–	simnfo->n_bonds = tot_bonds;
333	–	simnfo->n_bends = tot_bends;
334	–	simnfo->n_torsions = tot_torsions;
335	–	simnfo->n_SRI = tot_SRI;
336	–	simnfo->n_mol = tot_nmol;
337	–
338	–	simnfo->molMembershipArray = new int[tot_atoms];
339	–
214		#ifdef IS_MPI
215
216	<	// divide the molecules among processors here.
343	<
344	<	mpiSim = new mpiSimulation( simnfo );
345	<
346	<	globalIndex = mpiSim->divideLabor();
216	>	molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
217
218	<	// set up the local variables
219	<
350	<	int localMol, allMol;
351	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
218	>	#endif // is_mpi
219	>	}
220
221	<	int* mol2proc = mpiSim->getMolToProcMap();
222	<	int* molCompType = mpiSim->getMolComponentType();
223	<
224	<	allMol = 0;
225	<	localMol = 0;
358	<	local_atoms = 0;
359	<	local_bonds = 0;
360	<	local_bends = 0;
361	<	local_torsions = 0;
362	<	globalAtomIndex = 0;
221	>	// make the bonds
222	>	for (j = 0; j < molInfo.nBonds; j++){
223	>	currentBond = comp_stamps[stampID]->getBond(j);
224	>	theBonds[j].a = currentBond->getA() + atomOffset;
225	>	theBonds[j].b = currentBond->getB() + atomOffset;
226
227	+	exI = theBonds[j].a;
228	+	exJ = theBonds[j].b;
229
230	<	for( i=0; i<n_components; i++ ){
230	>	// exclude_I must always be the smaller of the pair
231	>	if (exI > exJ){
232	>	tempEx = exI;
233	>	exI = exJ;
234	>	exJ = tempEx;
235	>	}
236	>	#ifdef IS_MPI
237	>	tempEx = exI;
238	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
239	>	tempEx = exJ;
240	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
241
242	<	for( j=0; j<components_nmol[i]; j++ ){
243	<
244	<	if( mol2proc[allMol] == worldRank ){
245	<
246	<	local_atoms +=    comp_stamps[i]->getNAtoms();
372	<	local_bonds +=    comp_stamps[i]->getNBonds();
373	<	local_bends +=    comp_stamps[i]->getNBends();
374	<	local_torsions += comp_stamps[i]->getNTorsions();
375	<	localMol++;
376	<	}
377	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
378	<	simnfo->molMembershipArray[globalAtomIndex] = allMol;
379	<	globalAtomIndex++;
242	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
243	>	#else  // isn't MPI
244	>
245	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
246	>	#endif  //is_mpi
247		}
248	+	excludeOffset += molInfo.nBonds;
249
250	<	allMol++;
251	<	}
252	<	}
253	<	local_SRI = local_bonds + local_bends + local_torsions;
254	<
255	<	simnfo->n_atoms = mpiSim->getMyNlocal();
388	<
389	<	if( local_atoms != simnfo->n_atoms ){
390	<	sprintf( painCave.errMsg,
391	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
392	<	" localAtom (%d) are not equal.\n",
393	<	simnfo->n_atoms,
394	<	local_atoms );
395	<	painCave.isFatal = 1;
396	<	simError();
397	<	}
250	>	//make the bends
251	>	for (j = 0; j < molInfo.nBends; j++){
252	>	currentBend = comp_stamps[stampID]->getBend(j);
253	>	theBends[j].a = currentBend->getA() + atomOffset;
254	>	theBends[j].b = currentBend->getB() + atomOffset;
255	>	theBends[j].c = currentBend->getC() + atomOffset;
256
257	<	simnfo->n_bonds = local_bonds;
258	<	simnfo->n_bends = local_bends;
259	<	simnfo->n_torsions = local_torsions;
402	<	simnfo->n_SRI = local_SRI;
403	<	simnfo->n_mol = localMol;
257	>	if (currentBend->haveExtras()){
258	>	extras = currentBend->getExtras();
259	>	current_extra = extras;
260
261	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
262	<	MPIcheckPoint();
263	<
264	<
265	<	#endif // is_mpi
266	<
261	>	while (current_extra != NULL){
262	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
263	>	switch (current_extra->getType()){
264	>	case 0:
265	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
266	>	theBends[j].isGhost = 1;
267	>	break;
268
269	<	// create the atom and short range interaction arrays
269	>	case 1:
270	>	theBends[j].ghost = (int) current_extra->getDouble() +
271	>	atomOffset;
272	>	theBends[j].isGhost = 1;
273	>	break;
274
275	<	Atom::createArrays(simnfo->n_atoms);
276	<	the_atoms = new Atom*[simnfo->n_atoms];
277	<	the_molecules = new Molecule[simnfo->n_mol];
278	<	int molIndex;
275	>	default:
276	>	sprintf(painCave.errMsg,
277	>	"SimSetup Error: ghostVectorSource was neither a "
278	>	"double nor an int.\n"
279	>	"-->Bend[%d] in %s\n",
280	>	j, comp_stamps[stampID]->getID());
281	>	painCave.isFatal = 1;
282	>	simError();
283	>	}
284	>	}
285	>	else{
286	>	sprintf(painCave.errMsg,
287	>	"SimSetup Error: unhandled bend assignment:\n"
288	>	"    -->%s in Bend[%d] in %s\n",
289	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
290	>	painCave.isFatal = 1;
291	>	simError();
292	>	}
293
294	<	// initialize the molecule's stampID's
294	>	current_extra = current_extra->getNext();
295	>	}
296	>	}
297
298	+	if (!theBends[j].isGhost){
299	+	exI = theBends[j].a;
300	+	exJ = theBends[j].c;
301	+	}
302	+	else{
303	+	exI = theBends[j].a;
304	+	exJ = theBends[j].b;
305	+	}
306	+
307	+	// exclude_I must always be the smaller of the pair
308	+	if (exI > exJ){
309	+	tempEx = exI;
310	+	exI = exJ;
311	+	exJ = tempEx;
312	+	}
313		#ifdef IS_MPI
314	<
314	>	tempEx = exI;
315	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
316	>	tempEx = exJ;
317	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
318
319	<	molIndex = 0;
320	<	for(i=0; i<mpiSim->getTotNmol(); i++){
321	<
322	<	if(mol2proc[i] == worldRank ){
323	<	the_molecules[molIndex].setStampID( molCompType[i] );
324	<	the_molecules[molIndex].setMyIndex( molIndex );
430	<	the_molecules[molIndex].setGlobalIndex( i );
431	<	molIndex++;
432	<	}
433	<	}
319	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
320	>	#else  // isn't MPI
321	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
322	>	#endif  //is_mpi
323	>	}
324	>	excludeOffset += molInfo.nBends;
325
326	<	#else // is_mpi
327	<
328	<	molIndex = 0;
329	<	globalAtomIndex = 0;
330	<	for(i=0; i<n_components; i++){
331	<	for(j=0; j<components_nmol[i]; j++ ){
441	<	the_molecules[molIndex].setStampID( i );
442	<	the_molecules[molIndex].setMyIndex( molIndex );
443	<	the_molecules[molIndex].setGlobalIndex( molIndex );
444	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
445	<	simnfo->molMembershipArray[globalAtomIndex] = molIndex;
446	<	globalAtomIndex++;
447	<	}
448	<	molIndex++;
449	<	}
450	<	}
451	<
326	>	for (j = 0; j < molInfo.nTorsions; j++){
327	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
328	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
329	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
330	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
331	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
332
333	<	#endif // is_mpi
333	>	exI = theTorsions[j].a;
334	>	exJ = theTorsions[j].d;
335
336	+	// exclude_I must always be the smaller of the pair
337	+	if (exI > exJ){
338	+	tempEx = exI;
339	+	exI = exJ;
340	+	exJ = tempEx;
341	+	}
342	+	#ifdef IS_MPI
343	+	tempEx = exI;
344	+	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
345	+	tempEx = exJ;
346	+	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
347
348	<	if( simnfo->n_SRI ){
349	<
350	<	Exclude::createArray(simnfo->n_SRI);
351	<	the_excludes = new Exclude*[simnfo->n_SRI];
352	<	for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
353	<	simnfo->globalExcludes = new int;
462	<	simnfo->n_exclude = simnfo->n_SRI;
463	<	}
464	<	else{
465	<
466	<	Exclude::createArray( 1 );
467	<	the_excludes = new Exclude*;
468	<	the_excludes[0] = new Exclude(0);
469	<	the_excludes[0]->setPair( 0,0 );
470	<	simnfo->globalExcludes = new int;
471	<	simnfo->globalExcludes[0] = 0;
472	<	simnfo->n_exclude = 0;
473	<	}
348	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
349	>	#else  // isn't MPI
350	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
351	>	#endif  //is_mpi
352	>	}
353	>	excludeOffset += molInfo.nTorsions;
354
475	–	// set the arrays into the SimInfo object
355
356	<	simnfo->atoms = the_atoms;
478	<	simnfo->molecules = the_molecules;
479	<	simnfo->nGlobalExcludes = 0;
480	<	simnfo->excludes = the_excludes;
356	>	// send the arrays off to the forceField for init.
357
358	+	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
359	+	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
360	+	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
361	+	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
362	+	theTorsions);
363
483	–	// get some of the tricky things that may still be in the globals
364
365	<	double boxVector[3];
486	<	if( the_globals->haveBox() ){
487	<	boxVector[0] = the_globals->getBox();
488	<	boxVector[1] = the_globals->getBox();
489	<	boxVector[2] = the_globals->getBox();
490	<
491	<	simnfo->setBox( boxVector );
492	<	}
493	<	else if( the_globals->haveDensity() ){
365	>	info[k].molecules[i].initialize(molInfo);
366
495	–	double vol;
496	–	vol = (double)tot_nmol / the_globals->getDensity();
497	–	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
498	–	boxVector[1] = boxVector[0];
499	–	boxVector[2] = boxVector[0];
367
368	<	simnfo->setBox( boxVector );
369	<	}
370	<	else{
371	<	if( !the_globals->haveBoxX() ){
505	<	sprintf( painCave.errMsg,
506	<	"SimSetup error, no periodic BoxX size given.\n" );
507	<	painCave.isFatal = 1;
508	<	simError();
368	>	atomOffset += molInfo.nAtoms;
369	>	delete[] theBonds;
370	>	delete[] theBends;
371	>	delete[] theTorsions;
372		}
510	–	boxVector[0] = the_globals->getBoxX();
511	–
512	–	if( !the_globals->haveBoxY() ){
513	–	sprintf( painCave.errMsg,
514	–	"SimSetup error, no periodic BoxY size given.\n" );
515	–	painCave.isFatal = 1;
516	–	simError();
517	–	}
518	–	boxVector[1] = the_globals->getBoxY();
519	–
520	–	if( !the_globals->haveBoxZ() ){
521	–	sprintf( painCave.errMsg,
522	–	"SimSetup error, no periodic BoxZ size given.\n" );
523	–	painCave.isFatal = 1;
524	–	simError();
525	–	}
526	–	boxVector[2] = the_globals->getBoxZ();
527	–
528	–	simnfo->setBox( boxVector );
373		}
374
375		#ifdef IS_MPI
376	<	strcpy( checkPointMsg, "Box size set up" );
376	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
377		MPIcheckPoint();
378		#endif // is_mpi
379
380	+	// clean up the forcefield
381
382	<	// initialize the arrays
382	>	the_ff->calcRcut();
383	>	the_ff->cleanMe();
384	>	}
385
386	<	the_ff->setSimInfo( simnfo );
386	>	void SimSetup::initFromBass(void){
387	>	int i, j, k;
388	>	int n_cells;
389	>	double cellx, celly, cellz;
390	>	double temp1, temp2, temp3;
391	>	int n_per_extra;
392	>	int n_extra;
393	>	int have_extra, done;
394
395	<	makeMolecules();
396	<	simnfo->identArray = new int[simnfo->n_atoms];
397	<	for(i=0; i<simnfo->n_atoms; i++){
398	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
545	<	}
546	<
547	<	if (the_globals->getUseRF() ) {
548	<	simnfo->useReactionField = 1;
549	<
550	<	if( !the_globals->haveECR() ){
551	<	sprintf( painCave.errMsg,
552	<	"SimSetup Warning: using default value of 1/2 the smallest "
553	<	"box length for the electrostaticCutoffRadius.\n"
554	<	"I hope you have a very fast processor!\n");
555	<	painCave.isFatal = 0;
556	<	simError();
557	<	double smallest;
558	<	smallest = simnfo->boxLx;
559	<	if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
560	<	if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
561	<	simnfo->ecr = 0.5 * smallest;
562	<	} else {
563	<	simnfo->ecr        = the_globals->getECR();
564	<	}
395	>	double vel[3];
396	>	vel[0] = 0.0;
397	>	vel[1] = 0.0;
398	>	vel[2] = 0.0;
399
400	<	if( !the_globals->haveEST() ){
401	<	sprintf( painCave.errMsg,
402	<	"SimSetup Warning: using default value of 0.05 * the "
403	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
404	<	);
405	<	painCave.isFatal = 0;
406	<	simError();
407	<	simnfo->est = 0.05 * simnfo->ecr;
408	<	} else {
409	<	simnfo->est        = the_globals->getEST();
410	<	}
411	<
412	<	if(!the_globals->haveDielectric() ){
413	<	sprintf( painCave.errMsg,
414	<	"SimSetup Error: You are trying to use Reaction Field without"
415	<	"setting a dielectric constant!\n"
416	<	);
400	>	temp1 = (double) tot_nmol / 4.0;
401	>	temp2 = pow(temp1, (1.0 / 3.0));
402	>	temp3 = ceil(temp2);
403	>
404	>	have_extra = 0;
405	>	if (temp2 < temp3){
406	>	// we have a non-complete lattice
407	>	have_extra = 1;
408	>
409	>	n_cells = (int) temp3 - 1;
410	>	cellx = info[0].boxL[0] / temp3;
411	>	celly = info[0].boxL[1] / temp3;
412	>	cellz = info[0].boxL[2] / temp3;
413	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
414	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
415	>	n_per_extra = (int) ceil(temp1);
416	>
417	>	if (n_per_extra > 4){
418	>	sprintf(painCave.errMsg,
419	>	"SimSetup error. There has been an error in constructing"
420	>	" the non-complete lattice.\n");
421		painCave.isFatal = 1;
422		simError();
423		}
424	<	simnfo->dielectric = the_globals->getDielectric();
425	<	} else {
426	<	if (usesDipoles) {
427	<
428	<	if( !the_globals->haveECR() ){
429	<	sprintf( painCave.errMsg,
430	<	"SimSetup Warning: using default value of 1/2 the smallest "
431	<	"box length for the electrostaticCutoffRadius.\n"
432	<	"I hope you have a very fast processor!\n");
433	<	painCave.isFatal = 0;
434	<	simError();
435	<	double smallest;
436	<	smallest = simnfo->boxLx;
437	<	if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
438	<	if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
439	<	simnfo->ecr = 0.5 * smallest;
440	<	} else {
441	<	simnfo->ecr        = the_globals->getECR();
424	>	}
425	>	else{
426	>	n_cells = (int) temp3;
427	>	cellx = info[0].boxL[0] / temp3;
428	>	celly = info[0].boxL[1] / temp3;
429	>	cellz = info[0].boxL[2] / temp3;
430	>	}
431	>
432	>	current_mol = 0;
433	>	current_comp_mol = 0;
434	>	current_comp = 0;
435	>	current_atom_ndx = 0;
436	>
437	>	for (i = 0; i < n_cells ; i++){
438	>	for (j = 0; j < n_cells; j++){
439	>	for (k = 0; k < n_cells; k++){
440	>	makeElement(i * cellx, j * celly, k * cellz);
441	>
442	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
443	>
444	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
445	>
446	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
447		}
605	–
606	–	if( !the_globals->haveEST() ){
607	–	sprintf( painCave.errMsg,
608	–	"SimSetup Warning: using default value of 5%% of the "
609	–	"electrostaticCutoffRadius for the "
610	–	"electrostaticSkinThickness\n"
611	–	);
612	–	painCave.isFatal = 0;
613	–	simError();
614	–	simnfo->est = 0.05 * simnfo->ecr;
615	–	} else {
616	–	simnfo->est        = the_globals->getEST();
617	–	}
448		}
449	<	}
449	>	}
450
451	<	#ifdef IS_MPI
452	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
623	<	MPIcheckPoint();
624	<	#endif // is_mpi
451	>	if (have_extra){
452	>	done = 0;
453
454	<	if( the_globals->haveInitialConfig() ){
455	<
456	<	InitializeFromFile* fileInit;
457	<	#ifdef IS_MPI // is_mpi
458	<	if( worldRank == 0 ){
459	<	#endif //is_mpi
460	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
461	<	#ifdef IS_MPI
462	<	}else fileInit = new InitializeFromFile( NULL );
463	<	#endif
464	<	fileInit->read_xyz( simnfo ); // default velocities on
454	>	int start_ndx;
455	>	for (i = 0; i < (n_cells + 1) && !done; i++){
456	>	for (j = 0; j < (n_cells + 1) && !done; j++){
457	>	if (i < n_cells){
458	>	if (j < n_cells){
459	>	start_ndx = n_cells;
460	>	}
461	>	else
462	>	start_ndx = 0;
463	>	}
464	>	else
465	>	start_ndx = 0;
466
467	<	delete fileInit;
468	<	}
469	<	else{
467	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
468	>	makeElement(i * cellx, j * celly, k * cellz);
469	>	done = (current_mol >= tot_nmol);
470
471	<	#ifdef IS_MPI
471	>	if (!done && n_per_extra > 1){
472	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
473	>	k * cellz);
474	>	done = (current_mol >= tot_nmol);
475	>	}
476
477	<	// no init from bass
478	<
479	<	sprintf( painCave.errMsg,
480	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
481	<	painCave.isFatal;
649	<	simError();
650	<
651	<	#else
477	>	if (!done && n_per_extra > 2){
478	>	makeElement(i * cellx, j * celly + 0.5 * celly,
479	>	k * cellz + 0.5 * cellz);
480	>	done = (current_mol >= tot_nmol);
481	>	}
482
483	<	initFromBass();
484	<
485	<
486	<	#endif
487	<	}
488	<
659	<	#ifdef IS_MPI
660	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
661	<	MPIcheckPoint();
662	<	#endif // is_mpi
663	<
664	<
665	<
666	<
667	<
668	<
669	<
670	<	#ifdef IS_MPI
671	<	if( worldRank == 0 ){
672	<	#endif // is_mpi
673	<
674	<	if( the_globals->haveFinalConfig() ){
675	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
676	<	}
677	<	else{
678	<	strcpy( simnfo->finalName, inFileName );
679	<	char* endTest;
680	<	int nameLength = strlen( simnfo->finalName );
681	<	endTest = &(simnfo->finalName[nameLength - 5]);
682	<	if( !strcmp( endTest, ".bass" ) ){
683	<	strcpy( endTest, ".eor" );
483	>	if (!done && n_per_extra > 3){
484	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
485	>	k * cellz + 0.5 * cellz);
486	>	done = (current_mol >= tot_nmol);
487	>	}
488	>	}
489		}
685	–	else if( !strcmp( endTest, ".BASS" ) ){
686	–	strcpy( endTest, ".eor" );
687	–	}
688	–	else{
689	–	endTest = &(simnfo->finalName[nameLength - 4]);
690	–	if( !strcmp( endTest, ".bss" ) ){
691	–	strcpy( endTest, ".eor" );
692	–	}
693	–	else if( !strcmp( endTest, ".mdl" ) ){
694	–	strcpy( endTest, ".eor" );
695	–	}
696	–	else{
697	–	strcat( simnfo->finalName, ".eor" );
698	–	}
699	–	}
490		}
701	–
702	–	// make the sample and status out names
703	–
704	–	strcpy( simnfo->sampleName, inFileName );
705	–	char* endTest;
706	–	int nameLength = strlen( simnfo->sampleName );
707	–	endTest = &(simnfo->sampleName[nameLength - 5]);
708	–	if( !strcmp( endTest, ".bass" ) ){
709	–	strcpy( endTest, ".dump" );
710	–	}
711	–	else if( !strcmp( endTest, ".BASS" ) ){
712	–	strcpy( endTest, ".dump" );
713	–	}
714	–	else{
715	–	endTest = &(simnfo->sampleName[nameLength - 4]);
716	–	if( !strcmp( endTest, ".bss" ) ){
717	–	strcpy( endTest, ".dump" );
718	–	}
719	–	else if( !strcmp( endTest, ".mdl" ) ){
720	–	strcpy( endTest, ".dump" );
721	–	}
722	–	else{
723	–	strcat( simnfo->sampleName, ".dump" );
724	–	}
725	–	}
726	–
727	–	strcpy( simnfo->statusName, inFileName );
728	–	nameLength = strlen( simnfo->statusName );
729	–	endTest = &(simnfo->statusName[nameLength - 5]);
730	–	if( !strcmp( endTest, ".bass" ) ){
731	–	strcpy( endTest, ".stat" );
732	–	}
733	–	else if( !strcmp( endTest, ".BASS" ) ){
734	–	strcpy( endTest, ".stat" );
735	–	}
736	–	else{
737	–	endTest = &(simnfo->statusName[nameLength - 4]);
738	–	if( !strcmp( endTest, ".bss" ) ){
739	–	strcpy( endTest, ".stat" );
740	–	}
741	–	else if( !strcmp( endTest, ".mdl" ) ){
742	–	strcpy( endTest, ".stat" );
743	–	}
744	–	else{
745	–	strcat( simnfo->statusName, ".stat" );
746	–	}
747	–	}
748	–
749	–	#ifdef IS_MPI
491		}
751	–	#endif // is_mpi
752	–
753	–	// set the status, sample, and themal kick times
754	–
755	–	if( the_globals->haveSampleTime() ){
756	–	simnfo->sampleTime = the_globals->getSampleTime();
757	–	simnfo->statusTime = simnfo->sampleTime;
758	–	simnfo->thermalTime = simnfo->sampleTime;
759	–	}
760	–	else{
761	–	simnfo->sampleTime = the_globals->getRunTime();
762	–	simnfo->statusTime = simnfo->sampleTime;
763	–	simnfo->thermalTime = simnfo->sampleTime;
764	–	}
492
493	<	if( the_globals->haveStatusTime() ){
494	<	simnfo->statusTime = the_globals->getStatusTime();
493	>	for (i = 0; i < info[0].n_atoms; i++){
494	>	info[0].atoms[i]->setVel(vel);
495		}
496	+	}
497
498	<	if( the_globals->haveThermalTime() ){
499	<	simnfo->thermalTime = the_globals->getThermalTime();
500	<	}
498	>	void SimSetup::makeElement(double x, double y, double z){
499	>	int k;
500	>	AtomStamp* current_atom;
501	>	DirectionalAtom* dAtom;
502	>	double rotMat[3][3];
503	>	double pos[3];
504
505	<	// check for the temperature set flag
505	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
506	>	current_atom = comp_stamps[current_comp]->getAtom(k);
507	>	if (!current_atom->havePosition()){
508	>	sprintf(painCave.errMsg,
509	>	"SimSetup:initFromBass error.\n"
510	>	"\tComponent %s, atom %s does not have a position specified.\n"
511	>	"\tThe initialization routine is unable to give a start"
512	>	" position.\n",
513	>	comp_stamps[current_comp]->getID(), current_atom->getType());
514	>	painCave.isFatal = 1;
515	>	simError();
516	>	}
517
518	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
518	>	pos[0] = x + current_atom->getPosX();
519	>	pos[1] = y + current_atom->getPosY();
520	>	pos[2] = z + current_atom->getPosZ();
521
522	+	info[0].atoms[current_atom_ndx]->setPos(pos);
523
524	<	// make the integrator
525	<
781	<
782	<	NVT* myNVT = NULL;
783	<	switch( ensembleCase ){
524	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
525	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
526
527	<	case NVE_ENS:
528	<	new NVE( simnfo, the_ff );
529	<	break;
527	>	rotMat[0][0] = 1.0;
528	>	rotMat[0][1] = 0.0;
529	>	rotMat[0][2] = 0.0;
530
531	<	case NVT_ENS:
532	<	myNVT = new NVT( simnfo, the_ff );
533	<	myNVT->setTargetTemp(the_globals->getTargetTemp());
531	>	rotMat[1][0] = 0.0;
532	>	rotMat[1][1] = 1.0;
533	>	rotMat[1][2] = 0.0;
534
535	<	if (the_globals->haveTauThermostat())
536	<	myNVT->setTauThermostat(the_globals->getTauThermostat());
537	<	//     else if (the_globals->haveQmass())
538	<	//       myNVT->setQmass(the_globals->getQmass());
539	<	else {
798	<	sprintf( painCave.errMsg,
799	<	"SimSetup error: If you use the NVT\n"
800	<	"    ensemble, you must set either tauThermostat or qMass.\n"
801	<	"    Neither of these was found in the BASS file.\n");
802	<	painCave.isFatal = 1;
803	<	simError();
535	>	rotMat[2][0] = 0.0;
536	>	rotMat[2][1] = 0.0;
537	>	rotMat[2][2] = 1.0;
538	>
539	>	dAtom->setA(rotMat);
540		}
805	–	break;
541
542	<	default:
808	<	sprintf( painCave.errMsg,
809	<	"SimSetup Error. Unrecognized ensemble in case statement.\n");
810	<	painCave.isFatal = 1;
811	<	simError();
542	>	current_atom_ndx++;
543		}
544
545	+	current_mol++;
546	+	current_comp_mol++;
547
548	<	#ifdef IS_MPI
549	<	mpiSim->mpiRefresh();
550	<	#endif
548	>	if (current_comp_mol >= components_nmol[current_comp]){
549	>	current_comp_mol = 0;
550	>	current_comp++;
551	>	}
552	>	}
553
819	–	// initialize the Fortran
554
555	+	void SimSetup::gatherInfo(void){
556	+	int i, j, k;
557
558	<	simnfo->refreshSim();
559	<
560	<	if( !strcmp( simnfo->mixingRule, "standard") ){
561	<	the_ff->initForceField( LB_MIXING_RULE );
558	>	ensembleCase = -1;
559	>	ffCase = -1;
560	>
561	>	// set the easy ones first
562	>
563	>	for (i = 0; i < nInfo; i++){
564	>	info[i].target_temp = globals->getTargetTemp();
565	>	info[i].dt = globals->getDt();
566	>	info[i].run_time = globals->getRunTime();
567		}
568	<	else if( !strcmp( simnfo->mixingRule, "explicit") ){
569	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
568	>	n_components = globals->getNComponents();
569	>
570	>
571	>	// get the forceField
572	>
573	>	strcpy(force_field, globals->getForceField());
574	>
575	>	if (!strcasecmp(force_field, "DUFF")){
576	>	ffCase = FF_DUFF;
577		}
578	+	else if (!strcasecmp(force_field, "LJ")){
579	+	ffCase = FF_LJ;
580	+	}
581	+	else if (!strcasecmp(force_field, "EAM")){
582	+	ffCase = FF_EAM;
583	+	}
584		else{
585	<	sprintf( painCave.errMsg,
586	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
587	<	simnfo->mixingRule );
588	<	painCave.isFatal = 1;
835	<	simError();
585	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
586	>	force_field);
587	>	painCave.isFatal = 1;
588	>	simError();
589		}
590
591	+	// get the ensemble
592
593	<	#ifdef IS_MPI
840	<	strcpy( checkPointMsg,
841	<	"Successfully intialized the mixingRule for Fortran." );
842	<	MPIcheckPoint();
843	<	#endif // is_mpi
844	<	}
593	>	strcpy(ensemble, globals->getEnsemble());
594
595	+	if (!strcasecmp(ensemble, "NVE")){
596	+	ensembleCase = NVE_ENS;
597	+	}
598	+	else if (!strcasecmp(ensemble, "NVT")){
599	+	ensembleCase = NVT_ENS;
600	+	}
601	+	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
602	+	ensembleCase = NPTi_ENS;
603	+	}
604	+	else if (!strcasecmp(ensemble, "NPTf")){
605	+	ensembleCase = NPTf_ENS;
606	+	}
607	+	else if (!strcasecmp(ensemble, "NPTim")){
608	+	ensembleCase = NPTim_ENS;
609	+	}
610	+	else if (!strcasecmp(ensemble, "NPTfm")){
611	+	ensembleCase = NPTfm_ENS;
612	+	}
613	+	else{
614	+	sprintf(painCave.errMsg,
615	+	"SimSetup Warning. Unrecognized Ensemble -> %s, "
616	+	"reverting to NVE for this simulation.\n",
617	+	ensemble);
618	+	painCave.isFatal = 0;
619	+	simError();
620	+	strcpy(ensemble, "NVE");
621	+	ensembleCase = NVE_ENS;
622	+	}
623
624	<	void SimSetup::makeMolecules( void ){
624	>	for (i = 0; i < nInfo; i++){
625	>	strcpy(info[i].ensemble, ensemble);
626
627	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
850	<	molInit info;
851	<	DirectionalAtom* dAtom;
852	<	LinkedAssign* extras;
853	<	LinkedAssign* current_extra;
854	<	AtomStamp* currentAtom;
855	<	BondStamp* currentBond;
856	<	BendStamp* currentBend;
857	<	TorsionStamp* currentTorsion;
627	>	// get the mixing rule
628
629	<	bond_pair* theBonds;
630	<	bend_set* theBends;
631	<	torsion_set* theTorsions;
629	>	strcpy(info[i].mixingRule, globals->getMixingRule());
630	>	info[i].usePBC = globals->getPBC();
631	>	}
632
633	<
864	<	//init the forceField paramters
633	>	// get the components and calculate the tot_nMol and indvidual n_mol
634
635	<	the_ff->readParams();
635	>	the_components = globals->getComponents();
636	>	components_nmol = new int[n_components];
637
868	–
869	–	// init the atoms
638
639	<	double ux, uy, uz, u, uSqr;
640	<
641	<	atomOffset = 0;
874	<	excludeOffset = 0;
875	<	for(i=0; i<simnfo->n_mol; i++){
876	<
877	<	stampID = the_molecules[i].getStampID();
639	>	if (!globals->haveNMol()){
640	>	// we don't have the total number of molecules, so we assume it is
641	>	// given in each component
642
643	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
644	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
645	<	info.nBends    = comp_stamps[stampID]->getNBends();
646	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
647	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
648	<
649	<	info.myAtoms = &the_atoms[atomOffset];
650	<	info.myExcludes = &the_excludes[excludeOffset];
651	<	info.myBonds = new Bond*[info.nBonds];
888	<	info.myBends = new Bend*[info.nBends];
889	<	info.myTorsions = new Torsion*[info.nTorsions];
890	<
891	<	theBonds = new bond_pair[info.nBonds];
892	<	theBends = new bend_set[info.nBends];
893	<	theTorsions = new torsion_set[info.nTorsions];
894	<
895	<	// make the Atoms
896	<
897	<	for(j=0; j<info.nAtoms; j++){
898	<
899	<	currentAtom = comp_stamps[stampID]->getAtom( j );
900	<	if( currentAtom->haveOrientation() ){
901	<
902	<	dAtom = new DirectionalAtom(j + atomOffset);
903	<	simnfo->n_oriented++;
904	<	info.myAtoms[j] = dAtom;
905	<
906	<	ux = currentAtom->getOrntX();
907	<	uy = currentAtom->getOrntY();
908	<	uz = currentAtom->getOrntZ();
909	<
910	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
911	<
912	<	u = sqrt( uSqr );
913	<	ux = ux / u;
914	<	uy = uy / u;
915	<	uz = uz / u;
916	<
917	<	dAtom->setSUx( ux );
918	<	dAtom->setSUy( uy );
919	<	dAtom->setSUz( uz );
643	>	tot_nmol = 0;
644	>	for (i = 0; i < n_components; i++){
645	>	if (!the_components[i]->haveNMol()){
646	>	// we have a problem
647	>	sprintf(painCave.errMsg,
648	>	"SimSetup Error. No global NMol or component NMol"
649	>	" given. Cannot calculate the number of atoms.\n");
650	>	painCave.isFatal = 1;
651	>	simError();
652		}
921	–	else{
922	–	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
923	–	}
924	–	info.myAtoms[j]->setType( currentAtom->getType() );
925	–
926	–	#ifdef IS_MPI
927	–
928	–	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
929	–
930	–	#endif // is_mpi
931	–	}
932	–
933	–	// make the bonds
934	–	for(j=0; j<info.nBonds; j++){
935	–
936	–	currentBond = comp_stamps[stampID]->getBond( j );
937	–	theBonds[j].a = currentBond->getA() + atomOffset;
938	–	theBonds[j].b = currentBond->getB() + atomOffset;
653
654	<	exI = theBonds[j].a;
655	<	exJ = theBonds[j].b;
654	>	tot_nmol += the_components[i]->getNMol();
655	>	components_nmol[i] = the_components[i]->getNMol();
656	>	}
657	>	}
658	>	else{
659	>	sprintf(painCave.errMsg,
660	>	"SimSetup error.\n"
661	>	"\tSorry, the ability to specify total"
662	>	" nMols and then give molfractions in the components\n"
663	>	"\tis not currently supported."
664	>	" Please give nMol in the components.\n");
665	>	painCave.isFatal = 1;
666	>	simError();
667	>	}
668
669	<	// exclude_I must always be the smaller of the pair
944	<	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
669	>	// set the status, sample, and thermal kick times
670
671	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
672	<	#endif  //is_mpi
671	>	for (i = 0; i < nInfo; i++){
672	>	if (globals->haveSampleTime()){
673	>	info[i].sampleTime = globals->getSampleTime();
674	>	info[i].statusTime = info[i].sampleTime;
675	>	info[i].thermalTime = info[i].sampleTime;
676		}
677	<	excludeOffset += info.nBonds;
677	>	else{
678	>	info[i].sampleTime = globals->getRunTime();
679	>	info[i].statusTime = info[i].sampleTime;
680	>	info[i].thermalTime = info[i].sampleTime;
681	>	}
682
683	<	//make the bends
684	<	for(j=0; j<info.nBends; j++){
965	<
966	<	currentBend = comp_stamps[stampID]->getBend( j );
967	<	theBends[j].a = currentBend->getA() + atomOffset;
968	<	theBends[j].b = currentBend->getB() + atomOffset;
969	<	theBends[j].c = currentBend->getC() + atomOffset;
970	<
971	<	if( currentBend->haveExtras() ){
972	<
973	<	extras = currentBend->getExtras();
974	<	current_extra = extras;
975	<
976	<	while( current_extra != NULL ){
977	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
978	<
979	<	switch( current_extra->getType() ){
980	<
981	<	case 0:
982	<	theBends[j].ghost =
983	<	current_extra->getInt() + atomOffset;
984	<	theBends[j].isGhost = 1;
985	<	break;
986	<
987	<	case 1:
988	<	theBends[j].ghost =
989	<	(int)current_extra->getDouble() + atomOffset;
990	<	theBends[j].isGhost = 1;
991	<	break;
992	<
993	<	default:
994	<	sprintf( painCave.errMsg,
995	<	"SimSetup Error: ghostVectorSource was neither a "
996	<	"double nor an int.\n"
997	<	"-->Bend[%d] in %s\n",
998	<	j, comp_stamps[stampID]->getID() );
999	<	painCave.isFatal = 1;
1000	<	simError();
1001	<	}
1002	<	}
1003	<
1004	<	else{
1005	<
1006	<	sprintf( painCave.errMsg,
1007	<	"SimSetup Error: unhandled bend assignment:\n"
1008	<	"    -->%s in Bend[%d] in %s\n",
1009	<	current_extra->getlhs(),
1010	<	j, comp_stamps[stampID]->getID() );
1011	<	painCave.isFatal = 1;
1012	<	simError();
1013	<	}
1014	<
1015	<	current_extra = current_extra->getNext();
1016	<	}
1017	<	}
1018	<
1019	<	if( !theBends[j].isGhost ){
1020	<
1021	<	exI = theBends[j].a;
1022	<	exJ = theBends[j].c;
1023	<	}
1024	<	else{
1025	<
1026	<	exI = theBends[j].a;
1027	<	exJ = theBends[j].b;
1028	<	}
1029	<
1030	<	// exclude_I must always be the smaller of the pair
1031	<	if( exI > exJ ){
1032	<	tempEx = exI;
1033	<	exI = exJ;
1034	<	exJ = tempEx;
1035	<	}
1036	<	#ifdef IS_MPI
1037	<	tempEx = exI;
1038	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
1039	<	tempEx = exJ;
1040	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1041	<
1042	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1043	<	#else  // isn't MPI
1044	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1045	<	#endif  //is_mpi
683	>	if (globals->haveStatusTime()){
684	>	info[i].statusTime = globals->getStatusTime();
685		}
1047	–	excludeOffset += info.nBends;
686
687	<	for(j=0; j<info.nTorsions; j++){
688	<
689	<	currentTorsion = comp_stamps[stampID]->getTorsion( j );
1052	<	theTorsions[j].a = currentTorsion->getA() + atomOffset;
1053	<	theTorsions[j].b = currentTorsion->getB() + atomOffset;
1054	<	theTorsions[j].c = currentTorsion->getC() + atomOffset;
1055	<	theTorsions[j].d = currentTorsion->getD() + atomOffset;
1056	<
1057	<	exI = theTorsions[j].a;
1058	<	exJ = theTorsions[j].d;
687	>	if (globals->haveThermalTime()){
688	>	info[i].thermalTime = globals->getThermalTime();
689	>	}
690
691	<	// exclude_I must always be the smaller of the pair
692	<	if( exI > exJ ){
693	<	tempEx = exI;
694	<	exI = exJ;
1064	<	exJ = tempEx;
1065	<	}
1066	<	#ifdef IS_MPI
1067	<	tempEx = exI;
1068	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
1069	<	tempEx = exJ;
1070	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1071	<
1072	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1073	<	#else  // isn't MPI
1074	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1075	<	#endif  //is_mpi
691	>	info[i].resetIntegrator = 0;
692	>	if( globals->haveResetTime() ){
693	>	info[i].resetTime = globals->getResetTime();
694	>	info[i].resetIntegrator = 1;
695		}
1077	–	excludeOffset += info.nTorsions;
696
697	<
1080	<	// send the arrays off to the forceField for init.
697	>	// check for the temperature set flag
698
699	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
700	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
1084	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
1085	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
699	>	if (globals->haveTempSet())
700	>	info[i].setTemp = globals->getTempSet();
701
702	+	// get some of the tricky things that may still be in the globals
703
704	<	the_molecules[i].initialize( info );
704	>	double boxVector[3];
705	>	if (globals->haveBox()){
706	>	boxVector[0] = globals->getBox();
707	>	boxVector[1] = globals->getBox();
708	>	boxVector[2] = globals->getBox();
709
710	+	info[i].setBox(boxVector);
711	+	}
712	+	else if (globals->haveDensity()){
713	+	double vol;
714	+	vol = (double) tot_nmol / globals->getDensity();
715	+	boxVector[0] = pow(vol, (1.0 / 3.0));
716	+	boxVector[1] = boxVector[0];
717	+	boxVector[2] = boxVector[0];
718
719	<	atomOffset += info.nAtoms;
720	<	delete[] theBonds;
721	<	delete[] theBends;
722	<	delete[] theTorsions;
723	<	}
719	>	info[i].setBox(boxVector);
720	>	}
721	>	else{
722	>	if (!globals->haveBoxX()){
723	>	sprintf(painCave.errMsg,
724	>	"SimSetup error, no periodic BoxX size given.\n");
725	>	painCave.isFatal = 1;
726	>	simError();
727	>	}
728	>	boxVector[0] = globals->getBoxX();
729
730	<	#ifdef IS_MPI
731	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
732	<	MPIcheckPoint();
733	<	#endif // is_mpi
730	>	if (!globals->haveBoxY()){
731	>	sprintf(painCave.errMsg,
732	>	"SimSetup error, no periodic BoxY size given.\n");
733	>	painCave.isFatal = 1;
734	>	simError();
735	>	}
736	>	boxVector[1] = globals->getBoxY();
737
738	<	// clean up the forcefield
739	<	the_ff->calcRcut();
740	<	the_ff->cleanMe();
738	>	if (!globals->haveBoxZ()){
739	>	sprintf(painCave.errMsg,
740	>	"SimSetup error, no periodic BoxZ size given.\n");
741	>	painCave.isFatal = 1;
742	>	simError();
743	>	}
744	>	boxVector[2] = globals->getBoxZ();
745
746	<	}
746	>	info[i].setBox(boxVector);
747	>	}
748	>	}
749
750	<	void SimSetup::initFromBass( void ){
750	>	//setup seed for random number generator
751	>	int seedValue;
752
753	<	int i, j, k;
754	<	int n_cells;
1112	<	double cellx, celly, cellz;
1113	<	double temp1, temp2, temp3;
1114	<	int n_per_extra;
1115	<	int n_extra;
1116	<	int have_extra, done;
753	>	if (globals->haveSeed()){
754	>	seedValue = globals->getSeed();
755
756	<	temp1 = (double)tot_nmol / 4.0;
757	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
758	<	temp3 = ceil( temp2 );
759	<
760	<	have_extra =0;
1123	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1124	<	have_extra =1;
1125	<
1126	<	n_cells = (int)temp3 - 1;
1127	<	cellx = simnfo->boxLx / temp3;
1128	<	celly = simnfo->boxLy / temp3;
1129	<	cellz = simnfo->boxLz / temp3;
1130	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1131	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1132	<	n_per_extra = (int)ceil( temp1 );
1133	<
1134	<	if( n_per_extra > 4){
1135	<	sprintf( painCave.errMsg,
1136	<	"SimSetup error. There has been an error in constructing"
1137	<	" the non-complete lattice.\n" );
1138	<	painCave.isFatal = 1;
756	>	if(seedValue / 1E9 == 0){
757	>	sprintf(painCave.errMsg,
758	>	"Seed for sprng library should contain at least 9 digits\n"
759	>	"OOPSE will generate a seed for user\n");
760	>	painCave.isFatal = 0;
761		simError();
762	+
763	+	//using seed generated by system instead of invalid seed set by user
764	+	#ifndef IS_MPI
765	+	seedValue = make_sprng_seed();
766	+	#else
767	+	if (worldRank == 0){
768	+	seedValue = make_sprng_seed();
769	+	}
770	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
771	+	#endif
772		}
773	<	}
773	>	}//end of if branch of globals->haveSeed()
774		else{
775	<	n_cells = (int)temp3;
776	<	cellx = simnfo->boxLx / temp3;
777	<	celly = simnfo->boxLy / temp3;
778	<	cellz = simnfo->boxLz / temp3;
775	>
776	>	#ifndef IS_MPI
777	>	seedValue = make_sprng_seed();
778	>	#else
779	>	if (worldRank == 0){
780	>	seedValue = make_sprng_seed();
781	>	}
782	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
783	>	#endif
784	>	}//end of globals->haveSeed()
785	>
786	>	for (int i = 0; i < nInfo; i++){
787	>	info[i].setSeed(seedValue);
788		}
789
790	<	current_mol = 0;
791	<	current_comp_mol = 0;
792	<	current_comp = 0;
793	<	current_atom_ndx = 0;
790	>	#ifdef IS_MPI
791	>	strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n");
792	>	MPIcheckPoint();
793	>	#endif // is_mpi
794	>	}
795
1154	–	for( i=0; i < n_cells ; i++ ){
1155	–	for( j=0; j < n_cells; j++ ){
1156	–	for( k=0; k < n_cells; k++ ){
796
797	<	makeElement( i * cellx,
798	<	j * celly,
799	<	k * cellz );
797	>	void SimSetup::finalInfoCheck(void){
798	>	int index;
799	>	int usesDipoles;
800	>	int i;
801
802	<	makeElement( i * cellx + 0.5 * cellx,
803	<	j * celly + 0.5 * celly,
1164	<	k * cellz );
802	>	for (i = 0; i < nInfo; i++){
803	>	// check electrostatic parameters
804
805	<	makeElement( i * cellx,
806	<	j * celly + 0.5 * celly,
807	<	k * cellz + 0.5 * cellz );
808	<
809	<	makeElement( i * cellx + 0.5 * cellx,
1171	<	j * celly,
1172	<	k * cellz + 0.5 * cellz );
1173	<	}
805	>	index = 0;
806	>	usesDipoles = 0;
807	>	while ((index < info[i].n_atoms) && !usesDipoles){
808	>	usesDipoles = (info[i].atoms[index])->hasDipole();
809	>	index++;
810		}
1175	–	}
811
812	<	if( have_extra ){
813	<	done = 0;
812	>	#ifdef IS_MPI
813	>	int myUse = usesDipoles;
814	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
815	>	#endif //is_mpi
816
817	<	int start_ndx;
1181	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1182	<	for( j=0; j < (n_cells+1) && !done; j++ ){
817	>	double theEcr, theEst;
818
819	<	if( i < n_cells ){
819	>	if (globals->getUseRF()){
820	>	info[i].useReactionField = 1;
821
822	<	if( j < n_cells ){
823	<	start_ndx = n_cells;
824	<	}
825	<	else start_ndx = 0;
826	<	}
827	<	else start_ndx = 0;
822	>	if (!globals->haveECR()){
823	>	sprintf(painCave.errMsg,
824	>	"SimSetup Warning: using default value of 1/2 the smallest "
825	>	"box length for the electrostaticCutoffRadius.\n"
826	>	"I hope you have a very fast processor!\n");
827	>	painCave.isFatal = 0;
828	>	simError();
829	>	double smallest;
830	>	smallest = info[i].boxL[0];
831	>	if (info[i].boxL[1] <= smallest)
832	>	smallest = info[i].boxL[1];
833	>	if (info[i].boxL[2] <= smallest)
834	>	smallest = info[i].boxL[2];
835	>	theEcr = 0.5 * smallest;
836	>	}
837	>	else{
838	>	theEcr = globals->getECR();
839	>	}
840
841	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
841	>	if (!globals->haveEST()){
842	>	sprintf(painCave.errMsg,
843	>	"SimSetup Warning: using default value of 0.05 * the "
844	>	"electrostaticCutoffRadius for the electrostaticSkinThickness\n");
845	>	painCave.isFatal = 0;
846	>	simError();
847	>	theEst = 0.05 * theEcr;
848	>	}
849	>	else{
850	>	theEst = globals->getEST();
851	>	}
852
853	<	makeElement( i * cellx,
1196	<	j * celly,
1197	<	k * cellz );
1198	<	done = ( current_mol >= tot_nmol );
853	>	info[i].setEcr(theEcr, theEst);
854
855	<	if( !done && n_per_extra > 1 ){
856	<	makeElement( i * cellx + 0.5 * cellx,
857	<	j * celly + 0.5 * celly,
858	<	k * cellz );
859	<	done = ( current_mol >= tot_nmol );
860	<	}
855	>	if (!globals->haveDielectric()){
856	>	sprintf(painCave.errMsg,
857	>	"SimSetup Error: You are trying to use Reaction Field without"
858	>	"setting a dielectric constant!\n");
859	>	painCave.isFatal = 1;
860	>	simError();
861	>	}
862	>	info[i].dielectric = globals->getDielectric();
863	>	}
864	>	else{
865	>	if (usesDipoles){
866	>	if (!globals->haveECR()){
867	>	sprintf(painCave.errMsg,
868	>	"SimSetup Warning: using default value of 1/2 the smallest "
869	>	"box length for the electrostaticCutoffRadius.\n"
870	>	"I hope you have a very fast processor!\n");
871	>	painCave.isFatal = 0;
872	>	simError();
873	>	double smallest;
874	>	smallest = info[i].boxL[0];
875	>	if (info[i].boxL[1] <= smallest)
876	>	smallest = info[i].boxL[1];
877	>	if (info[i].boxL[2] <= smallest)
878	>	smallest = info[i].boxL[2];
879	>	theEcr = 0.5 * smallest;
880	>	}
881	>	else{
882	>	theEcr = globals->getECR();
883	>	}
884
885	<	if( !done && n_per_extra > 2){
886	<	makeElement( i * cellx,
887	<	j * celly + 0.5 * celly,
888	<	k * cellz + 0.5 * cellz );
889	<	done = ( current_mol >= tot_nmol );
890	<	}
885	>	if (!globals->haveEST()){
886	>	sprintf(painCave.errMsg,
887	>	"SimSetup Warning: using default value of 0.05 * the "
888	>	"electrostaticCutoffRadius for the "
889	>	"electrostaticSkinThickness\n");
890	>	painCave.isFatal = 0;
891	>	simError();
892	>	theEst = 0.05 * theEcr;
893	>	}
894	>	else{
895	>	theEst = globals->getEST();
896	>	}
897
898	<	if( !done && n_per_extra > 3){
1215	<	makeElement( i * cellx + 0.5 * cellx,
1216	<	j * celly,
1217	<	k * cellz + 0.5 * cellz );
1218	<	done = ( current_mol >= tot_nmol );
1219	<	}
1220	<	}
898	>	info[i].setEcr(theEcr, theEst);
899		}
900		}
901		}
902
903	<
904	<	for( i=0; i<simnfo->n_atoms; i++ ){
905	<	simnfo->atoms[i]->set_vx( 0.0 );
906	<	simnfo->atoms[i]->set_vy( 0.0 );
1229	<	simnfo->atoms[i]->set_vz( 0.0 );
1230	<	}
903	>	#ifdef IS_MPI
904	>	strcpy(checkPointMsg, "post processing checks out");
905	>	MPIcheckPoint();
906	>	#endif // is_mpi
907		}
908
909	<	void SimSetup::makeElement( double x, double y, double z ){
909	>	void SimSetup::initSystemCoords(void){
910	>	int i;
911
912	<	int k;
1236	<	AtomStamp* current_atom;
1237	<	DirectionalAtom* dAtom;
1238	<	double rotMat[3][3];
912	>	char* inName;
913
914	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
914	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
915
916	<	current_atom = comp_stamps[current_comp]->getAtom( k );
917	<	if( !current_atom->havePosition() ){
918	<	sprintf( painCave.errMsg,
919	<	"SimSetup:initFromBass error.\n"
920	<	"\tComponent %s, atom %s does not have a position specified.\n"
921	<	"\tThe initialization routine is unable to give a start"
922	<	" position.\n",
923	<	comp_stamps[current_comp]->getID(),
924	<	current_atom->getType() );
925	<	painCave.isFatal = 1;
926	<	simError();
916	>	for (i = 0; i < info[0].n_atoms; i++)
917	>	info[0].atoms[i]->setCoords();
918	>
919	>	if (globals->haveInitialConfig()){
920	>	InitializeFromFile* fileInit;
921	>	#ifdef IS_MPI // is_mpi
922	>	if (worldRank == 0){
923	>	#endif //is_mpi
924	>	inName = globals->getInitialConfig();
925	>	double* tempDouble = new double[1000000];
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;
944	>	simError();
945
946	<	rotMat[0][0] = 1.0;
1264	<	rotMat[0][1] = 0.0;
1265	<	rotMat[0][2] = 0.0;
946	>	#else
947
948	<	rotMat[1][0] = 0.0;
1268	<	rotMat[1][1] = 1.0;
1269	<	rotMat[1][2] = 0.0;
948	>	initFromBass();
949
1271	–	rotMat[2][0] = 0.0;
1272	–	rotMat[2][1] = 0.0;
1273	–	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
1281	–	current_mol++;
1282	–	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, j, k;
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	>	int i, j, k, l;
1269	>
1270	>	Atom** the_atoms;
1271	>	Molecule* the_molecules;
1272	>	Exclude** the_excludes;
1273	>
1274	>
1275	>	for (l = 0; l < nInfo; l++){
1276	>	// create the atom and short range interaction arrays
1277	>
1278	>	the_atoms = new Atom * [info[l].n_atoms];
1279	>	the_molecules = new Molecule[info[l].n_mol];
1280	>	int molIndex;
1281	>
1282	>	// initialize the molecule's stampID's
1283	>
1284	>	#ifdef IS_MPI
1285	>
1286	>
1287	>	molIndex = 0;
1288	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1289	>	if (mol2proc[i] == worldRank){
1290	>	the_molecules[molIndex].setStampID(molCompType[i]);
1291	>	the_molecules[molIndex].setMyIndex(molIndex);
1292	>	the_molecules[molIndex].setGlobalIndex(i);
1293	>	molIndex++;
1294	>	}
1295	>	}
1296	>
1297	>	#else // is_mpi
1298	>
1299	>	molIndex = 0;
1300	>	globalAtomIndex = 0;
1301	>	for (i = 0; i < n_components; i++){
1302	>	for (j = 0; j < components_nmol[i]; j++){
1303	>	the_molecules[molIndex].setStampID(i);
1304	>	the_molecules[molIndex].setMyIndex(molIndex);
1305	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1306	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1307	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1308	>	globalAtomIndex++;
1309	>	}
1310	>	molIndex++;
1311	>	}
1312	>	}
1313	>
1314	>
1315	>	#endif // is_mpi
1316	>
1317	>
1318	>	if (info[l].n_SRI){
1319	>	Exclude::createArray(info[l].n_SRI);
1320	>	the_excludes = new Exclude * [info[l].n_SRI];
1321	>	for (int ex = 0; ex < info[l].n_SRI; ex++){
1322	>	the_excludes[ex] = new Exclude(ex);
1323	>	}
1324	>	info[l].globalExcludes = new int;
1325	>	info[l].n_exclude = info[l].n_SRI;
1326	>	}
1327	>	else{
1328	>	Exclude::createArray(1);
1329	>	the_excludes = new Exclude * ;
1330	>	the_excludes[0] = new Exclude(0);
1331	>	the_excludes[0]->setPair(0, 0);
1332	>	info[l].globalExcludes = new int;
1333	>	info[l].globalExcludes[0] = 0;
1334	>	info[l].n_exclude = 0;
1335	>	}
1336	>
1337	>	// set the arrays into the SimInfo object
1338	>
1339	>	info[l].atoms = the_atoms;
1340	>	info[l].molecules = the_molecules;
1341	>	info[l].nGlobalExcludes = 0;
1342	>	info[l].excludes = the_excludes;
1343	>
1344	>	the_ff->setSimInfo(info);
1345		}
1346		}
1347	+
1348	+	void SimSetup::makeIntegrator(void){
1349	+	int k;
1350	+
1351	+	NVT<RealIntegrator>* myNVT = NULL;
1352	+	NPTi<RealIntegrator>* myNPTi = NULL;
1353	+	NPTf<RealIntegrator>* myNPTf = NULL;
1354	+	NPTim<RealIntegrator>* myNPTim = NULL;
1355	+	NPTfm<RealIntegrator>* myNPTfm = NULL;
1356	+
1357	+	for (k = 0; k < nInfo; k++){
1358	+	switch (ensembleCase){
1359	+	case NVE_ENS:
1360	+	if (globals->haveZconstraints()){
1361	+	setupZConstraint(info[k]);
1362	+	new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1363	+	}
1364	+	else
1365	+	new NVE<RealIntegrator>(&(info[k]), the_ff);
1366	+	break;
1367	+
1368	+	case NVT_ENS:
1369	+	if (globals->haveZconstraints()){
1370	+	setupZConstraint(info[k]);
1371	+	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1372	+	}
1373	+	else
1374	+	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1375	+
1376	+	myNVT->setTargetTemp(globals->getTargetTemp());
1377	+
1378	+	if (globals->haveTauThermostat())
1379	+	myNVT->setTauThermostat(globals->getTauThermostat());
1380	+	else{
1381	+	sprintf(painCave.errMsg,
1382	+	"SimSetup error: If you use the NVT\n"
1383	+	"    ensemble, you must set tauThermostat.\n");
1384	+	painCave.isFatal = 1;
1385	+	simError();
1386	+	}
1387	+	break;
1388	+
1389	+	case NPTi_ENS:
1390	+	if (globals->haveZconstraints()){
1391	+	setupZConstraint(info[k]);
1392	+	myNPTi = new ZConstraint<NPTi<RealIntegrator> >(&(info[k]), the_ff);
1393	+	}
1394	+	else
1395	+	myNPTi = new NPTi<RealIntegrator>(&(info[k]), the_ff);
1396	+
1397	+	myNPTi->setTargetTemp(globals->getTargetTemp());
1398	+
1399	+	if (globals->haveTargetPressure())
1400	+	myNPTi->setTargetPressure(globals->getTargetPressure());
1401	+	else{
1402	+	sprintf(painCave.errMsg,
1403	+	"SimSetup error: If you use a constant pressure\n"
1404	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1405	+	painCave.isFatal = 1;
1406	+	simError();
1407	+	}
1408	+
1409	+	if (globals->haveTauThermostat())
1410	+	myNPTi->setTauThermostat(globals->getTauThermostat());
1411	+	else{
1412	+	sprintf(painCave.errMsg,
1413	+	"SimSetup error: If you use an NPT\n"
1414	+	"    ensemble, you must set tauThermostat.\n");
1415	+	painCave.isFatal = 1;
1416	+	simError();
1417	+	}
1418	+
1419	+	if (globals->haveTauBarostat())
1420	+	myNPTi->setTauBarostat(globals->getTauBarostat());
1421	+	else{
1422	+	sprintf(painCave.errMsg,
1423	+	"SimSetup error: If you use an NPT\n"
1424	+	"    ensemble, you must set tauBarostat.\n");
1425	+	painCave.isFatal = 1;
1426	+	simError();
1427	+	}
1428	+	break;
1429	+
1430	+	case NPTf_ENS:
1431	+	if (globals->haveZconstraints()){
1432	+	setupZConstraint(info[k]);
1433	+	myNPTf = new ZConstraint<NPTf<RealIntegrator> >(&(info[k]), the_ff);
1434	+	}
1435	+	else
1436	+	myNPTf = new NPTf<RealIntegrator>(&(info[k]), the_ff);
1437	+
1438	+	myNPTf->setTargetTemp(globals->getTargetTemp());
1439	+
1440	+	if (globals->haveTargetPressure())
1441	+	myNPTf->setTargetPressure(globals->getTargetPressure());
1442	+	else{
1443	+	sprintf(painCave.errMsg,
1444	+	"SimSetup error: If you use a constant pressure\n"
1445	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1446	+	painCave.isFatal = 1;
1447	+	simError();
1448	+	}
1449	+
1450	+	if (globals->haveTauThermostat())
1451	+	myNPTf->setTauThermostat(globals->getTauThermostat());
1452	+	else{
1453	+	sprintf(painCave.errMsg,
1454	+	"SimSetup error: If you use an NPT\n"
1455	+	"    ensemble, you must set tauThermostat.\n");
1456	+	painCave.isFatal = 1;
1457	+	simError();
1458	+	}
1459	+
1460	+	if (globals->haveTauBarostat())
1461	+	myNPTf->setTauBarostat(globals->getTauBarostat());
1462	+	else{
1463	+	sprintf(painCave.errMsg,
1464	+	"SimSetup error: If you use an NPT\n"
1465	+	"    ensemble, you must set tauBarostat.\n");
1466	+	painCave.isFatal = 1;
1467	+	simError();
1468	+	}
1469	+	break;
1470	+
1471	+	case NPTim_ENS:
1472	+	if (globals->haveZconstraints()){
1473	+	setupZConstraint(info[k]);
1474	+	myNPTim = new ZConstraint<NPTim<RealIntegrator> >(&(info[k]), the_ff);
1475	+	}
1476	+	else
1477	+	myNPTim = new NPTim<RealIntegrator>(&(info[k]), the_ff);
1478	+
1479	+	myNPTim->setTargetTemp(globals->getTargetTemp());
1480	+
1481	+	if (globals->haveTargetPressure())
1482	+	myNPTim->setTargetPressure(globals->getTargetPressure());
1483	+	else{
1484	+	sprintf(painCave.errMsg,
1485	+	"SimSetup error: If you use a constant pressure\n"
1486	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1487	+	painCave.isFatal = 1;
1488	+	simError();
1489	+	}
1490	+
1491	+	if (globals->haveTauThermostat())
1492	+	myNPTim->setTauThermostat(globals->getTauThermostat());
1493	+	else{
1494	+	sprintf(painCave.errMsg,
1495	+	"SimSetup error: If you use an NPT\n"
1496	+	"    ensemble, you must set tauThermostat.\n");
1497	+	painCave.isFatal = 1;
1498	+	simError();
1499	+	}
1500	+
1501	+	if (globals->haveTauBarostat())
1502	+	myNPTim->setTauBarostat(globals->getTauBarostat());
1503	+	else{
1504	+	sprintf(painCave.errMsg,
1505	+	"SimSetup error: If you use an NPT\n"
1506	+	"    ensemble, you must set tauBarostat.\n");
1507	+	painCave.isFatal = 1;
1508	+	simError();
1509	+	}
1510	+	break;
1511	+
1512	+	case NPTfm_ENS:
1513	+	if (globals->haveZconstraints()){
1514	+	setupZConstraint(info[k]);
1515	+	myNPTfm = new ZConstraint<NPTfm<RealIntegrator> >(&(info[k]), the_ff);
1516	+	}
1517	+	else
1518	+	myNPTfm = new NPTfm<RealIntegrator>(&(info[k]), the_ff);
1519	+
1520	+	myNPTfm->setTargetTemp(globals->getTargetTemp());
1521	+
1522	+	if (globals->haveTargetPressure())
1523	+	myNPTfm->setTargetPressure(globals->getTargetPressure());
1524	+	else{
1525	+	sprintf(painCave.errMsg,
1526	+	"SimSetup error: If you use a constant pressure\n"
1527	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1528	+	painCave.isFatal = 1;
1529	+	simError();
1530	+	}
1531	+
1532	+	if (globals->haveTauThermostat())
1533	+	myNPTfm->setTauThermostat(globals->getTauThermostat());
1534	+	else{
1535	+	sprintf(painCave.errMsg,
1536	+	"SimSetup error: If you use an NPT\n"
1537	+	"    ensemble, you must set tauThermostat.\n");
1538	+	painCave.isFatal = 1;
1539	+	simError();
1540	+	}
1541	+
1542	+	if (globals->haveTauBarostat())
1543	+	myNPTfm->setTauBarostat(globals->getTauBarostat());
1544	+	else{
1545	+	sprintf(painCave.errMsg,
1546	+	"SimSetup error: If you use an NPT\n"
1547	+	"    ensemble, you must set tauBarostat.\n");
1548	+	painCave.isFatal = 1;
1549	+	simError();
1550	+	}
1551	+	break;
1552	+
1553	+	default:
1554	+	sprintf(painCave.errMsg,
1555	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1556	+	painCave.isFatal = 1;
1557	+	simError();
1558	+	}
1559	+	}
1560	+	}
1561	+
1562	+	void SimSetup::initFortran(void){
1563	+	info[0].refreshSim();
1564	+
1565	+	if (!strcmp(info[0].mixingRule, "standard")){
1566	+	the_ff->initForceField(LB_MIXING_RULE);
1567	+	}
1568	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1569	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1570	+	}
1571	+	else{
1572	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1573	+	info[0].mixingRule);
1574	+	painCave.isFatal = 1;
1575	+	simError();
1576	+	}
1577	+
1578	+
1579	+	#ifdef IS_MPI
1580	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1581	+	MPIcheckPoint();
1582	+	#endif // is_mpi
1583	+	}
1584	+
1585	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1586	+	int nZConstraints;
1587	+	ZconStamp** zconStamp;
1588	+
1589	+	if (globals->haveZconstraintTime()){
1590	+	//add sample time of z-constraint  into SimInfo's property list
1591	+	DoubleData* zconsTimeProp = new DoubleData();
1592	+	zconsTimeProp->setID(ZCONSTIME_ID);
1593	+	zconsTimeProp->setData(globals->getZconsTime());
1594	+	theInfo.addProperty(zconsTimeProp);
1595	+	}
1596	+	else{
1597	+	sprintf(painCave.errMsg,
1598	+	"ZConstraint error: If you use an ZConstraint\n"
1599	+	" , you must set sample time.\n");
1600	+	painCave.isFatal = 1;
1601	+	simError();
1602	+	}
1603	+
1604	+	//push zconsTol into siminfo, if user does not specify
1605	+	//value for zconsTol, a default value will be used
1606	+	DoubleData* zconsTol = new DoubleData();
1607	+	zconsTol->setID(ZCONSTOL_ID);
1608	+	if (globals->haveZconsTol()){
1609	+	zconsTol->setData(globals->getZconsTol());
1610	+	}
1611	+	else{
1612	+	double defaultZConsTol = 0.01;
1613	+	sprintf(painCave.errMsg,
1614	+	"ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n"
1615	+	" , default value %f is used.\n",
1616	+	defaultZConsTol);
1617	+	painCave.isFatal = 0;
1618	+	simError();
1619	+
1620	+	zconsTol->setData(defaultZConsTol);
1621	+	}
1622	+	theInfo.addProperty(zconsTol);
1623	+
1624	+	//set Force Subtraction Policy
1625	+	StringData* zconsForcePolicy = new StringData();
1626	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1627	+
1628	+	if (globals->haveZconsForcePolicy()){
1629	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1630	+	}
1631	+	else{
1632	+	sprintf(painCave.errMsg,
1633	+	"ZConstraint Warning: User does not set force Subtraction policy, "
1634	+	"PolicyByMass is used\n");
1635	+	painCave.isFatal = 0;
1636	+	simError();
1637	+	zconsForcePolicy->setData("BYMASS");
1638	+	}
1639	+
1640	+	theInfo.addProperty(zconsForcePolicy);
1641	+
1642	+	//Determine the name of ouput file and add it into SimInfo's property list
1643	+	//Be careful, do not use inFileName, since it is a pointer which
1644	+	//point to a string at master node, and slave nodes do not contain that string
1645	+
1646	+	string zconsOutput(theInfo.finalName);
1647	+
1648	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1649	+
1650	+	StringData* zconsFilename = new StringData();
1651	+	zconsFilename->setID(ZCONSFILENAME_ID);
1652	+	zconsFilename->setData(zconsOutput);
1653	+
1654	+	theInfo.addProperty(zconsFilename);
1655	+
1656	+	//setup index, pos and other parameters of z-constraint molecules
1657	+	nZConstraints = globals->getNzConstraints();
1658	+	theInfo.nZconstraints = nZConstraints;
1659	+
1660	+	zconStamp = globals->getZconStamp();
1661	+	ZConsParaItem tempParaItem;
1662	+
1663	+	ZConsParaData* zconsParaData = new ZConsParaData();
1664	+	zconsParaData->setID(ZCONSPARADATA_ID);
1665	+
1666	+	for (int i = 0; i < nZConstraints; i++){
1667	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1668	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1669	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1670	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1671	+
1672	+	zconsParaData->addItem(tempParaItem);
1673	+	}
1674	+
1675	+	//check the uniqueness of index
1676	+	if(!zconsParaData->isIndexUnique()){
1677	+	sprintf(painCave.errMsg,
1678	+	"ZConstraint Error: molIndex is not unique\n");
1679	+	painCave.isFatal = 1;
1680	+	simError();
1681	+	}
1682	+
1683	+	//sort the parameters by index of molecules
1684	+	zconsParaData->sortByIndex();
1685	+
1686	+	//push data into siminfo, therefore, we can retrieve later
1687	+	theInfo.addProperty(zconsParaData);
1688	+	}

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