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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 481 by gezelter, Tue Apr 8 21:35:49 2003 UTC vs.
Revision 814 by mmeineke, Thu Oct 23 19:57:25 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 12 | Line 15 | SimSetup::SimSetup(){
15		#include "mpiSimulation.hpp"
16		#endif
17
18	+	// some defines for ensemble and Forcefield  cases
19	+
20	+	#define NVE_ENS        0
21	+	#define NVT_ENS        1
22	+	#define NPTi_ENS       2
23	+	#define NPTf_ENS       3
24	+	#define NPTxyz_ENS     4
25	+
26	+
27	+	#define FF_DUFF 0
28	+	#define FF_LJ   1
29	+	#define FF_EAM  2
30	+
31	+	using namespace std;
32	+
33		SimSetup::SimSetup(){
34	+	isInfoArray = 0;
35	+	nInfo = 1;
36	+
37		stamps = new MakeStamps();
38		globals = new Globals();
39	<
39	>
40	>
41		#ifdef IS_MPI
42	<	strcpy( checkPointMsg, "SimSetup creation successful" );
42	>	strcpy(checkPointMsg, "SimSetup creation successful");
43		MPIcheckPoint();
44		#endif // IS_MPI
45		}
#	Line 27 | Line 49 | void SimSetup::parseFile( char* fileName ){
49		delete globals;
50		}
51
52	<	void SimSetup::parseFile( char* fileName ){
52	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
53	>	info = the_info;
54	>	nInfo = theNinfo;
55	>	isInfoArray = 1;
56	>	}
57
58	+
59	+	void SimSetup::parseFile(char* fileName){
60		#ifdef IS_MPI
61	<	if( worldRank == 0 ){
61	>	if (worldRank == 0){
62		#endif // is_mpi
63	<
63	>
64		inFileName = fileName;
65	<	set_interface_stamps( stamps, globals );
66	<
65	>	set_interface_stamps(stamps, globals);
66	>
67		#ifdef IS_MPI
68		mpiEventInit();
69		#endif
70
71	<	yacc_BASS( fileName );
71	>	yacc_BASS(fileName);
72
73		#ifdef IS_MPI
74		throwMPIEvent(NULL);
75		}
76	<	else receiveParse();
76	>	else{
77	>	receiveParse();
78	>	}
79		#endif
80
81		}
82
83		#ifdef IS_MPI
84		void SimSetup::receiveParse(void){
85	<
86	<	set_interface_stamps( stamps, globals );
87	<	mpiEventInit();
88	<	MPIcheckPoint();
59	<	mpiEventLoop();
60	<
85	>	set_interface_stamps(stamps, globals);
86	>	mpiEventInit();
87	>	MPIcheckPoint();
88	>	mpiEventLoop();
89		}
90
91		#endif // is_mpi
92
93	<	void SimSetup::createSim( void ){
93	>	void SimSetup::createSim(void){
94
95	<	MakeStamps *the_stamps;
68	<	Globals* the_globals;
69	<	ExtendedSystem* the_extendedsystem;
70	<	int i, j;
95	>	// gather all of the information from the Bass file
96
97	<	// get the stamps and globals;
73	<	the_stamps = stamps;
74	<	the_globals = globals;
97	>	gatherInfo();
98
99	<	// set the easy ones first
77	<	simnfo->target_temp = the_globals->getTargetTemp();
78	<	simnfo->dt = the_globals->getDt();
79	<	simnfo->run_time = the_globals->getRunTime();
99	>	// creation of complex system objects
100
101	<	// get the ones we know are there, yet still may need some work.
82	<	n_components = the_globals->getNComponents();
83	<	strcpy( force_field, the_globals->getForceField() );
101	>	sysObjectsCreation();
102
103	<	// get the ensemble and set up an extended system if we need it:
86	<	strcpy( ensemble, the_globals->getEnsemble() );
87	<	if( !strcasecmp( ensemble, "NPT" ) ) {
88	<	the_extendedsystem = new ExtendedSystem( simnfo );
89	<	the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
90	<	if (the_globals->haveTargetPressure())
91	<	the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
92	<	else {
93	<	sprintf( painCave.errMsg,
94	<	"SimSetup error: If you use the constant pressure\n"
95	<	"    ensemble, you must set targetPressure.\n"
96	<	"    This was found in the BASS file.\n");
97	<	painCave.isFatal = 1;
98	<	simError();
99	<	}
103	>	// check on the post processing info
104
105	<	if (the_globals->haveTauThermostat())
102	<	the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
103	<	else if (the_globals->haveQmass())
104	<	the_extendedsystem->setQmass(the_globals->getQmass());
105	<	else {
106	<	sprintf( painCave.errMsg,
107	<	"SimSetup error: If you use one of the constant temperature\n"
108	<	"    ensembles, you must set either tauThermostat or qMass.\n"
109	<	"    Neither of these was found in the BASS file.\n");
110	<	painCave.isFatal = 1;
111	<	simError();
112	<	}
105	>	finalInfoCheck();
106
107	<	if (the_globals->haveTauBarostat())
115	<	the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
116	<	else {
117	<	sprintf( painCave.errMsg,
118	<	"SimSetup error: If you use the constant pressure\n"
119	<	"    ensemble, you must set tauBarostat.\n"
120	<	"    This was found in the BASS file.\n");
121	<	painCave.isFatal = 1;
122	<	simError();
123	<	}
107	>	// initialize the system coordinates
108
109	<	} else if ( !strcasecmp( ensemble, "NVT") ) {
110	<	the_extendedsystem = new ExtendedSystem( simnfo );
127	<	the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
109	>	if (!isInfoArray){
110	>	initSystemCoords();
111
112	<	if (the_globals->haveTauThermostat())
113	<	the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
131	<	else if (the_globals->haveQmass())
132	<	the_extendedsystem->setQmass(the_globals->getQmass());
133	<	else {
134	<	sprintf( painCave.errMsg,
135	<	"SimSetup error: If you use one of the constant temperature\n"
136	<	"    ensembles, you must set either tauThermostat or qMass.\n"
137	<	"    Neither of these was found in the BASS file.\n");
138	<	painCave.isFatal = 1;
139	<	simError();
140	<	}
141	<
142	<	} else if ( !strcasecmp( ensemble, "NVE") ) {
143	<	} else {
144	<	sprintf( painCave.errMsg,
145	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
146	<	"reverting to NVE for this simulation.\n",
147	<	ensemble );
148	<	painCave.isFatal = 0;
149	<	simError();
150	<	strcpy( ensemble, "NVE" );
112	>	if( !(globals->getUseInitTime()) )
113	>	info[0].currentTime = 0.0;
114		}
152	–	strcpy( simnfo->ensemble, ensemble );
115
116	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
155	<	simnfo->usePBC = the_globals->getPBC();
156	<
157	<	int usesDipoles = 0;
158	<	if( !strcmp( force_field, "TraPPE_Ex" ) ){
159	<	the_ff = new TraPPE_ExFF();
160	<	usesDipoles = 1;
161	<	}
162	<	else if( !strcasecmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
163	<	else{
164	<	sprintf( painCave.errMsg,
165	<	"SimSetup Error. Unrecognized force field -> %s\n",
166	<	force_field );
167	<	painCave.isFatal = 1;
168	<	simError();
169	<	}
116	>	// make the output filenames
117
118	<	#ifdef IS_MPI
172	<	strcpy( checkPointMsg, "ForceField creation successful" );
173	<	MPIcheckPoint();
174	<	#endif // is_mpi
118	>	makeOutNames();
119
120	<
120	>	// make the integrator
121
122	<	// get the components and calculate the tot_nMol and indvidual n_mol
179	<	the_components = the_globals->getComponents();
180	<	components_nmol = new int[n_components];
181	<	comp_stamps = new MoleculeStamp*[n_components];
122	>	makeIntegrator();
123
124	<	if( !the_globals->haveNMol() ){
125	<	// we don't have the total number of molecules, so we assume it is
126	<	// given in each component
124	>	#ifdef IS_MPI
125	>	mpiSim->mpiRefresh();
126	>	#endif
127
128	<	tot_nmol = 0;
188	<	for( i=0; i<n_components; i++ ){
128	>	// initialize the Fortran
129
130	<	if( !the_components[i]->haveNMol() ){
131	<	// we have a problem
192	<	sprintf( painCave.errMsg,
193	<	"SimSetup Error. No global NMol or component NMol"
194	<	" given. Cannot calculate the number of atoms.\n" );
195	<	painCave.isFatal = 1;
196	<	simError();
197	<	}
130	>	initFortran();
131	>	}
132
199	–	tot_nmol += the_components[i]->getNMol();
200	–	components_nmol[i] = the_components[i]->getNMol();
201	–	}
202	–	}
203	–	else{
204	–	sprintf( painCave.errMsg,
205	–	"SimSetup error.\n"
206	–	"\tSorry, the ability to specify total"
207	–	" nMols and then give molfractions in the components\n"
208	–	"\tis not currently supported."
209	–	" Please give nMol in the components.\n" );
210	–	painCave.isFatal = 1;
211	–	simError();
212	–
213	–
214	–	//     tot_nmol = the_globals->getNMol();
215	–
216	–	//   //we have the total number of molecules, now we check for molfractions
217	–	//     for( i=0; i<n_components; i++ ){
218	–
219	–	//       if( !the_components[i]->haveMolFraction() ){
220	–
221	–	//  if( !the_components[i]->haveNMol() ){
222	–	//    //we have a problem
223	–	//    std::cerr << "SimSetup error. Neither molFraction nor "
224	–	//              << " nMol was given in component
225	–
226	–	}
133
134	<	#ifdef IS_MPI
135	<	strcpy( checkPointMsg, "Have the number of components" );
136	<	MPIcheckPoint();
137	<	#endif // is_mpi
134	>	void SimSetup::makeMolecules(void){
135	>	int k;
136	>	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
137	>	molInit molInfo;
138	>	DirectionalAtom* dAtom;
139	>	LinkedAssign* extras;
140	>	LinkedAssign* current_extra;
141	>	AtomStamp* currentAtom;
142	>	BondStamp* currentBond;
143	>	BendStamp* currentBend;
144	>	TorsionStamp* currentTorsion;
145
146	<	// make an array of molecule stamps that match the components used.
147	<	// also extract the used stamps out into a separate linked list
146	>	bond_pair* theBonds;
147	>	bend_set* theBends;
148	>	torsion_set* theTorsions;
149
236	–	simnfo->nComponents = n_components;
237	–	simnfo->componentsNmol = components_nmol;
238	–	simnfo->compStamps = comp_stamps;
239	–	simnfo->headStamp = new LinkedMolStamp();
240	–
241	–	char* id;
242	–	LinkedMolStamp* headStamp = simnfo->headStamp;
243	–	LinkedMolStamp* currentStamp = NULL;
244	–	for( i=0; i<n_components; i++ ){
150
151	<	id = the_components[i]->getType();
247	<	comp_stamps[i] = NULL;
248	<
249	<	// check to make sure the component isn't already in the list
151	>	//init the forceField paramters
152
153	<	comp_stamps[i] = headStamp->match( id );
252	<	if( comp_stamps[i] == NULL ){
253	<
254	<	// extract the component from the list;
255	<
256	<	currentStamp = the_stamps->extractMolStamp( id );
257	<	if( currentStamp == NULL ){
258	<	sprintf( painCave.errMsg,
259	<	"SimSetup error: Component \"%s\" was not found in the "
260	<	"list of declared molecules\n",
261	<	id );
262	<	painCave.isFatal = 1;
263	<	simError();
264	<	}
265	<
266	<	headStamp->add( currentStamp );
267	<	comp_stamps[i] = headStamp->match( id );
268	<	}
269	<	}
153	>	the_ff->readParams();
154
271	–	#ifdef IS_MPI
272	–	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
273	–	MPIcheckPoint();
274	–	#endif // is_mpi
275	–
155
156	+	// init the atoms
157
158	+	double ux, uy, uz, u, uSqr;
159
160	<	// caclulate the number of atoms, bonds, bends and torsions
160	>	for (k = 0; k < nInfo; k++){
161	>	the_ff->setSimInfo(&(info[k]));
162
163	<	tot_atoms = 0;
164	<	tot_bonds = 0;
165	<	tot_bends = 0;
166	<	tot_torsions = 0;
285	<	for( i=0; i<n_components; i++ ){
286	<
287	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
288	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
289	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
290	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
291	<	}
163	>	atomOffset = 0;
164	>	excludeOffset = 0;
165	>	for (i = 0; i < info[k].n_mol; i++){
166	>	stampID = info[k].molecules[i].getStampID();
167
168	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
168	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
169	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
170	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
171	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
172	>	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
173
174	<	simnfo->n_atoms = tot_atoms;
175	<	simnfo->n_bonds = tot_bonds;
176	<	simnfo->n_bends = tot_bends;
177	<	simnfo->n_torsions = tot_torsions;
178	<	simnfo->n_SRI = tot_SRI;
300	<	simnfo->n_mol = tot_nmol;
174	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
175	>	molInfo.myExcludes = &(info[k].excludes[excludeOffset]);
176	>	molInfo.myBonds = new Bond * [molInfo.nBonds];
177	>	molInfo.myBends = new Bend * [molInfo.nBends];
178	>	molInfo.myTorsions = new Torsion * [molInfo.nTorsions];
179
180	<
181	<	#ifdef IS_MPI
180	>	theBonds = new bond_pair[molInfo.nBonds];
181	>	theBends = new bend_set[molInfo.nBends];
182	>	theTorsions = new torsion_set[molInfo.nTorsions];
183
184	<	// divide the molecules among processors here.
306	<
307	<	mpiSim = new mpiSimulation( simnfo );
308	<
309	<
184	>	// make the Atoms
185
186	<	globalIndex = mpiSim->divideLabor();
186	>	for (j = 0; j < molInfo.nAtoms; j++){
187	>	currentAtom = comp_stamps[stampID]->getAtom(j);
188	>	if (currentAtom->haveOrientation()){
189	>	dAtom = new DirectionalAtom((j + atomOffset),
190	>	info[k].getConfiguration());
191	>	info[k].n_oriented++;
192	>	molInfo.myAtoms[j] = dAtom;
193
194	<	// set up the local variables
195	<
196	<	int localMol, allMol;
316	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
194	>	ux = currentAtom->getOrntX();
195	>	uy = currentAtom->getOrntY();
196	>	uz = currentAtom->getOrntZ();
197
198	<	int* mol2proc = mpiSim->getMolToProcMap();
319	<	int* molCompType = mpiSim->getMolComponentType();
320	<
321	<	allMol = 0;
322	<	localMol = 0;
323	<	local_atoms = 0;
324	<	local_bonds = 0;
325	<	local_bends = 0;
326	<	local_torsions = 0;
327	<	for( i=0; i<n_components; i++ ){
198	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
199
200	<	for( j=0; j<components_nmol[i]; j++ ){
201	<
202	<	if( mol2proc[j] == worldRank ){
203	<
333	<	local_atoms +=    comp_stamps[i]->getNAtoms();
334	<	local_bonds +=    comp_stamps[i]->getNBonds();
335	<	local_bends +=    comp_stamps[i]->getNBends();
336	<	local_torsions += comp_stamps[i]->getNTorsions();
337	<	localMol++;
338	<	}
339	<	allMol++;
340	<	}
341	<	}
342	<	local_SRI = local_bonds + local_bends + local_torsions;
343	<
200	>	u = sqrt(uSqr);
201	>	ux = ux / u;
202	>	uy = uy / u;
203	>	uz = uz / u;
204
205	<	simnfo->n_atoms = mpiSim->getMyNlocal();
206	<
207	<	if( local_atoms != simnfo->n_atoms ){
208	<	sprintf( painCave.errMsg,
209	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
210	<	" localAtom (%d) are not equal.\n",
211	<	simnfo->n_atoms,
212	<	local_atoms );
213	<	painCave.isFatal = 1;
354	<	simError();
355	<	}
205	>	dAtom->setSUx(ux);
206	>	dAtom->setSUy(uy);
207	>	dAtom->setSUz(uz);
208	>	}
209	>	else{
210	>	molInfo.myAtoms[j] = new GeneralAtom((j + atomOffset),
211	>	info[k].getConfiguration());
212	>	}
213	>	molInfo.myAtoms[j]->setType(currentAtom->getType());
214
215	<	simnfo->n_bonds = local_bonds;
358	<	simnfo->n_bends = local_bends;
359	<	simnfo->n_torsions = local_torsions;
360	<	simnfo->n_SRI = local_SRI;
361	<	simnfo->n_mol = localMol;
215	>	#ifdef IS_MPI
216
217	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
218	<	MPIcheckPoint();
365	<
366	<
217	>	molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
218	>
219		#endif // is_mpi
220	<
220	>	}
221
222	<	// create the atom and short range interaction arrays
222	>	// make the bonds
223	>	for (j = 0; j < molInfo.nBonds; j++){
224	>	currentBond = comp_stamps[stampID]->getBond(j);
225	>	theBonds[j].a = currentBond->getA() + atomOffset;
226	>	theBonds[j].b = currentBond->getB() + atomOffset;
227
228	<	Atom::createArrays(simnfo->n_atoms);
229	<	the_atoms = new Atom*[simnfo->n_atoms];
374	<	the_molecules = new Molecule[simnfo->n_mol];
375	<	int molIndex;
228	>	exI = theBonds[j].a;
229	>	exJ = theBonds[j].b;
230
231	<	// initialize the molecule's stampID's
232	<
231	>	// exclude_I must always be the smaller of the pair
232	>	if (exI > exJ){
233	>	tempEx = exI;
234	>	exI = exJ;
235	>	exJ = tempEx;
236	>	}
237		#ifdef IS_MPI
238	<
238	>	tempEx = exI;
239	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
240	>	tempEx = exJ;
241	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
242
243	<	molIndex = 0;
244	<	for(i=0; i<mpiSim->getTotNmol(); i++){
384	<
385	<	if(mol2proc[i] == worldRank ){
386	<	the_molecules[molIndex].setStampID( molCompType[i] );
387	<	the_molecules[molIndex].setMyIndex( molIndex );
388	<	molIndex++;
389	<	}
390	<	}
243	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
244	>	#else  // isn't MPI
245
246	<	#else // is_mpi
247	<
248	<	molIndex = 0;
249	<	for(i=0; i<n_components; i++){
396	<	for(j=0; j<components_nmol[i]; j++ ){
397	<	the_molecules[molIndex].setStampID( i );
398	<	the_molecules[molIndex].setMyIndex( molIndex );
399	<	molIndex++;
400	<	}
401	<	}
402	<
246	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
247	>	#endif  //is_mpi
248	>	}
249	>	excludeOffset += molInfo.nBonds;
250
251	<	#endif // is_mpi
251	>	//make the bends
252	>	for (j = 0; j < molInfo.nBends; j++){
253	>	currentBend = comp_stamps[stampID]->getBend(j);
254	>	theBends[j].a = currentBend->getA() + atomOffset;
255	>	theBends[j].b = currentBend->getB() + atomOffset;
256	>	theBends[j].c = currentBend->getC() + atomOffset;
257
258	+	if (currentBend->haveExtras()){
259	+	extras = currentBend->getExtras();
260	+	current_extra = extras;
261
262	<	if( simnfo->n_SRI ){
263	<
264	<	Exclude::createArray(simnfo->n_SRI);
265	<	the_excludes = new Exclude*[simnfo->n_SRI];
266	<	for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
267	<	simnfo->globalExcludes = new int;
268	<	simnfo->n_exclude = simnfo->n_SRI;
414	<	}
415	<	else{
416	<
417	<	Exclude::createArray( 1 );
418	<	the_excludes = new Exclude*;
419	<	the_excludes[0] = new Exclude(0);
420	<	the_excludes[0]->setPair( 0,0 );
421	<	simnfo->globalExcludes = new int;
422	<	simnfo->globalExcludes[0] = 0;
423	<	simnfo->n_exclude = 0;
424	<	}
262	>	while (current_extra != NULL){
263	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
264	>	switch (current_extra->getType()){
265	>	case 0:
266	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
267	>	theBends[j].isGhost = 1;
268	>	break;
269
270	<	// set the arrays into the SimInfo object
270	>	case 1:
271	>	theBends[j].ghost = (int) current_extra->getDouble() +
272	>	atomOffset;
273	>	theBends[j].isGhost = 1;
274	>	break;
275
276	<	simnfo->atoms = the_atoms;
277	<	simnfo->molecules = the_molecules;
278	<	simnfo->nGlobalExcludes = 0;
279	<	simnfo->excludes = the_excludes;
276	>	default:
277	>	sprintf(painCave.errMsg,
278	>	"SimSetup Error: ghostVectorSource was neither a "
279	>	"double nor an int.\n"
280	>	"-->Bend[%d] in %s\n",
281	>	j, comp_stamps[stampID]->getID());
282	>	painCave.isFatal = 1;
283	>	simError();
284	>	}
285	>	}
286	>	else{
287	>	sprintf(painCave.errMsg,
288	>	"SimSetup Error: unhandled bend assignment:\n"
289	>	"    -->%s in Bend[%d] in %s\n",
290	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
291	>	painCave.isFatal = 1;
292	>	simError();
293	>	}
294
295	+	current_extra = current_extra->getNext();
296	+	}
297	+	}
298
299	<	// get some of the tricky things that may still be in the globals
300	<
301	<
302	<	if( the_globals->haveBox() ){
303	<	simnfo->box_x = the_globals->getBox();
304	<	simnfo->box_y = the_globals->getBox();
305	<	simnfo->box_z = the_globals->getBox();
306	<	}
442	<	else if( the_globals->haveDensity() ){
299	>	if (!theBends[j].isGhost){
300	>	exI = theBends[j].a;
301	>	exJ = theBends[j].c;
302	>	}
303	>	else{
304	>	exI = theBends[j].a;
305	>	exJ = theBends[j].b;
306	>	}
307
308	<	double vol;
309	<	vol = (double)tot_nmol / the_globals->getDensity();
310	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
311	<	simnfo->box_y = simnfo->box_x;
312	<	simnfo->box_z = simnfo->box_x;
313	<	}
314	<	else{
315	<	if( !the_globals->haveBoxX() ){
316	<	sprintf( painCave.errMsg,
317	<	"SimSetup error, no periodic BoxX size given.\n" );
318	<	painCave.isFatal = 1;
455	<	simError();
456	<	}
457	<	simnfo->box_x = the_globals->getBoxX();
308	>	// exclude_I must always be the smaller of the pair
309	>	if (exI > exJ){
310	>	tempEx = exI;
311	>	exI = exJ;
312	>	exJ = tempEx;
313	>	}
314	>	#ifdef IS_MPI
315	>	tempEx = exI;
316	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
317	>	tempEx = exJ;
318	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
319
320	<	if( !the_globals->haveBoxY() ){
321	<	sprintf( painCave.errMsg,
322	<	"SimSetup error, no periodic BoxY size given.\n" );
323	<	painCave.isFatal = 1;
324	<	simError();
325	<	}
465	<	simnfo->box_y = the_globals->getBoxY();
320	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
321	>	#else  // isn't MPI
322	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
323	>	#endif  //is_mpi
324	>	}
325	>	excludeOffset += molInfo.nBends;
326
327	<	if( !the_globals->haveBoxZ() ){
328	<	sprintf( painCave.errMsg,
329	<	"SimSetup error, no periodic BoxZ size given.\n" );
330	<	painCave.isFatal = 1;
331	<	simError();
332	<	}
473	<	simnfo->box_z = the_globals->getBoxZ();
474	<	}
327	>	for (j = 0; j < molInfo.nTorsions; j++){
328	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
329	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
330	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
331	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
332	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
333
334	+	exI = theTorsions[j].a;
335	+	exJ = theTorsions[j].d;
336	+
337	+	// exclude_I must always be the smaller of the pair
338	+	if (exI > exJ){
339	+	tempEx = exI;
340	+	exI = exJ;
341	+	exJ = tempEx;
342	+	}
343		#ifdef IS_MPI
344	<	strcpy( checkPointMsg, "Box size set up" );
345	<	MPIcheckPoint();
346	<	#endif // is_mpi
344	>	tempEx = exI;
345	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
346	>	tempEx = exJ;
347	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
348
349	+	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
350	+	#else  // isn't MPI
351	+	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
352	+	#endif  //is_mpi
353	+	}
354	+	excludeOffset += molInfo.nTorsions;
355
482	–	// initialize the arrays
356
357	<	the_ff->setSimInfo( simnfo );
357	>	// send the arrays off to the forceField for init.
358
359	<	makeMolecules();
360	<	simnfo->identArray = new int[simnfo->n_atoms];
361	<	for(i=0; i<simnfo->n_atoms; i++){
362	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
363	<	}
491	<
492	<	if (the_globals->getUseRF() ) {
493	<	simnfo->useReactionField = 1;
494	<
495	<	if( !the_globals->haveECR() ){
496	<	sprintf( painCave.errMsg,
497	<	"SimSetup Warning: using default value of 1/2 the smallest "
498	<	"box length for the electrostaticCutoffRadius.\n"
499	<	"I hope you have a very fast processor!\n");
500	<	painCave.isFatal = 0;
501	<	simError();
502	<	double smallest;
503	<	smallest = simnfo->box_x;
504	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
505	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
506	<	simnfo->ecr = 0.5 * smallest;
507	<	} else {
508	<	simnfo->ecr        = the_globals->getECR();
509	<	}
359	>	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
360	>	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
361	>	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
362	>	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
363	>	theTorsions);
364
365	<	if( !the_globals->haveEST() ){
366	<	sprintf( painCave.errMsg,
367	<	"SimSetup Warning: using default value of 0.05 * the "
368	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
369	<	);
370	<	painCave.isFatal = 0;
371	<	simError();
372	<	simnfo->est = 0.05 * simnfo->ecr;
519	<	} else {
520	<	simnfo->est        = the_globals->getEST();
365	>
366	>	info[k].molecules[i].initialize(molInfo);
367	>
368	>
369	>	atomOffset += molInfo.nAtoms;
370	>	delete[] theBonds;
371	>	delete[] theBends;
372	>	delete[] theTorsions;
373		}
374	<
523	<	if(!the_globals->haveDielectric() ){
524	<	sprintf( painCave.errMsg,
525	<	"SimSetup Error: You are trying to use Reaction Field without"
526	<	"setting a dielectric constant!\n"
527	<	);
528	<	painCave.isFatal = 1;
529	<	simError();
530	<	}
531	<	simnfo->dielectric = the_globals->getDielectric();
532	<	} else {
533	<	if (usesDipoles) {
534	<
535	<	if( !the_globals->haveECR() ){
536	<	sprintf( painCave.errMsg,
537	<	"SimSetup Warning: using default value of 1/2 the smallest "
538	<	"box length for the electrostaticCutoffRadius.\n"
539	<	"I hope you have a very fast processor!\n");
540	<	painCave.isFatal = 0;
541	<	simError();
542	<	double smallest;
543	<	smallest = simnfo->box_x;
544	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
545	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
546	<	simnfo->ecr = 0.5 * smallest;
547	<	} else {
548	<	simnfo->ecr        = the_globals->getECR();
549	<	}
550	<
551	<	if( !the_globals->haveEST() ){
552	<	sprintf( painCave.errMsg,
553	<	"SimSetup Warning: using default value of 5%% of the "
554	<	"electrostaticCutoffRadius for the "
555	<	"electrostaticSkinThickness\n"
556	<	);
557	<	painCave.isFatal = 0;
558	<	simError();
559	<	simnfo->est = 0.05 * simnfo->ecr;
560	<	} else {
561	<	simnfo->est        = the_globals->getEST();
562	<	}
563	<	}
564	<	}
374	>	}
375
376		#ifdef IS_MPI
377	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
377	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
378		MPIcheckPoint();
379		#endif // is_mpi
380
381	<	if( the_globals->haveInitialConfig() ){
572	<
573	<	InitializeFromFile* fileInit;
574	<	#ifdef IS_MPI // is_mpi
575	<	if( worldRank == 0 ){
576	<	#endif //is_mpi
577	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
578	<	#ifdef IS_MPI
579	<	}else fileInit = new InitializeFromFile( NULL );
580	<	#endif
581	<	fileInit->read_xyz( simnfo ); // default velocities on
381	>	// clean up the forcefield
382
383	<	delete fileInit;
384	<	}
385	<	else{
383	>	the_ff->calcRcut();
384	>	the_ff->cleanMe();
385	>	}
386
387	<	#ifdef IS_MPI
387	>	void SimSetup::initFromBass(void){
388	>	int i, j, k;
389	>	int n_cells;
390	>	double cellx, celly, cellz;
391	>	double temp1, temp2, temp3;
392	>	int n_per_extra;
393	>	int n_extra;
394	>	int have_extra, done;
395
396	<	// no init from bass
397	<
398	<	sprintf( painCave.errMsg,
399	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
593	<	painCave.isFatal;
594	<	simError();
595	<
596	<	#else
396	>	double vel[3];
397	>	vel[0] = 0.0;
398	>	vel[1] = 0.0;
399	>	vel[2] = 0.0;
400
401	<	initFromBass();
401	>	temp1 = (double) tot_nmol / 4.0;
402	>	temp2 = pow(temp1, (1.0 / 3.0));
403	>	temp3 = ceil(temp2);
404
405	+	have_extra = 0;
406	+	if (temp2 < temp3){
407	+	// we have a non-complete lattice
408	+	have_extra = 1;
409
410	<	#endif
411	<	}
410	>	n_cells = (int) temp3 - 1;
411	>	cellx = info[0].boxL[0] / temp3;
412	>	celly = info[0].boxL[1] / temp3;
413	>	cellz = info[0].boxL[2] / temp3;
414	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
415	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
416	>	n_per_extra = (int) ceil(temp1);
417
418	<	#ifdef IS_MPI
419	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
420	<	MPIcheckPoint();
421	<	#endif // is_mpi
418	>	if (n_per_extra > 4){
419	>	sprintf(painCave.errMsg,
420	>	"SimSetup error. There has been an error in constructing"
421	>	" the non-complete lattice.\n");
422	>	painCave.isFatal = 1;
423	>	simError();
424	>	}
425	>	}
426	>	else{
427	>	n_cells = (int) temp3;
428	>	cellx = info[0].boxL[0] / temp3;
429	>	celly = info[0].boxL[1] / temp3;
430	>	cellz = info[0].boxL[2] / temp3;
431	>	}
432
433	<
434	<
435	<
436	<
433	>	current_mol = 0;
434	>	current_comp_mol = 0;
435	>	current_comp = 0;
436	>	current_atom_ndx = 0;
437
438	<
439	<	#ifdef IS_MPI
440	<	if( worldRank == 0 ){
441	<	#endif // is_mpi
442	<
443	<	if( the_globals->haveFinalConfig() ){
444	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
445	<	}
446	<	else{
447	<	strcpy( simnfo->finalName, inFileName );
624	<	char* endTest;
625	<	int nameLength = strlen( simnfo->finalName );
626	<	endTest = &(simnfo->finalName[nameLength - 5]);
627	<	if( !strcmp( endTest, ".bass" ) ){
628	<	strcpy( endTest, ".eor" );
438	>	for (i = 0; i < n_cells ; i++){
439	>	for (j = 0; j < n_cells; j++){
440	>	for (k = 0; k < n_cells; k++){
441	>	makeElement(i * cellx, j * celly, k * cellz);
442	>
443	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
444	>
445	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
446	>
447	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
448		}
630	–	else if( !strcmp( endTest, ".BASS" ) ){
631	–	strcpy( endTest, ".eor" );
632	–	}
633	–	else{
634	–	endTest = &(simnfo->finalName[nameLength - 4]);
635	–	if( !strcmp( endTest, ".bss" ) ){
636	–	strcpy( endTest, ".eor" );
637	–	}
638	–	else if( !strcmp( endTest, ".mdl" ) ){
639	–	strcpy( endTest, ".eor" );
640	–	}
641	–	else{
642	–	strcat( simnfo->finalName, ".eor" );
643	–	}
644	–	}
449		}
450	<
451	<	// make the sample and status out names
452	<
453	<	strcpy( simnfo->sampleName, inFileName );
454	<	char* endTest;
455	<	int nameLength = strlen( simnfo->sampleName );
456	<	endTest = &(simnfo->sampleName[nameLength - 5]);
457	<	if( !strcmp( endTest, ".bass" ) ){
458	<	strcpy( endTest, ".dump" );
459	<	}
460	<	else if( !strcmp( endTest, ".BASS" ) ){
461	<	strcpy( endTest, ".dump" );
462	<	}
463	<	else{
464	<	endTest = &(simnfo->sampleName[nameLength - 4]);
465	<	if( !strcmp( endTest, ".bss" ) ){
466	<	strcpy( endTest, ".dump" );
450	>	}
451	>
452	>	if (have_extra){
453	>	done = 0;
454	>
455	>	int start_ndx;
456	>	for (i = 0; i < (n_cells + 1) && !done; i++){
457	>	for (j = 0; j < (n_cells + 1) && !done; j++){
458	>	if (i < n_cells){
459	>	if (j < n_cells){
460	>	start_ndx = n_cells;
461	>	}
462	>	else
463	>	start_ndx = 0;
464	>	}
465	>	else
466	>	start_ndx = 0;
467	>
468	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
469	>	makeElement(i * cellx, j * celly, k * cellz);
470	>	done = (current_mol >= tot_nmol);
471	>
472	>	if (!done && n_per_extra > 1){
473	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
474	>	k * cellz);
475	>	done = (current_mol >= tot_nmol);
476	>	}
477	>
478	>	if (!done && n_per_extra > 2){
479	>	makeElement(i * cellx, j * celly + 0.5 * celly,
480	>	k * cellz + 0.5 * cellz);
481	>	done = (current_mol >= tot_nmol);
482	>	}
483	>
484	>	if (!done && n_per_extra > 3){
485	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
486	>	k * cellz + 0.5 * cellz);
487	>	done = (current_mol >= tot_nmol);
488	>	}
489	>	}
490		}
664	–	else if( !strcmp( endTest, ".mdl" ) ){
665	–	strcpy( endTest, ".dump" );
666	–	}
667	–	else{
668	–	strcat( simnfo->sampleName, ".dump" );
669	–	}
491		}
671	–
672	–	strcpy( simnfo->statusName, inFileName );
673	–	nameLength = strlen( simnfo->statusName );
674	–	endTest = &(simnfo->statusName[nameLength - 5]);
675	–	if( !strcmp( endTest, ".bass" ) ){
676	–	strcpy( endTest, ".stat" );
677	–	}
678	–	else if( !strcmp( endTest, ".BASS" ) ){
679	–	strcpy( endTest, ".stat" );
680	–	}
681	–	else{
682	–	endTest = &(simnfo->statusName[nameLength - 4]);
683	–	if( !strcmp( endTest, ".bss" ) ){
684	–	strcpy( endTest, ".stat" );
685	–	}
686	–	else if( !strcmp( endTest, ".mdl" ) ){
687	–	strcpy( endTest, ".stat" );
688	–	}
689	–	else{
690	–	strcat( simnfo->statusName, ".stat" );
691	–	}
692	–	}
693	–
694	–	#ifdef IS_MPI
492		}
696	–	#endif // is_mpi
697	–
698	–	// set the status, sample, and themal kick times
699	–
700	–	if( the_globals->haveSampleTime() ){
701	–	simnfo->sampleTime = the_globals->getSampleTime();
702	–	simnfo->statusTime = simnfo->sampleTime;
703	–	simnfo->thermalTime = simnfo->sampleTime;
704	–	}
705	–	else{
706	–	simnfo->sampleTime = the_globals->getRunTime();
707	–	simnfo->statusTime = simnfo->sampleTime;
708	–	simnfo->thermalTime = simnfo->sampleTime;
709	–	}
493
494	<	if( the_globals->haveStatusTime() ){
495	<	simnfo->statusTime = the_globals->getStatusTime();
494	>	for (i = 0; i < info[0].n_atoms; i++){
495	>	info[0].atoms[i]->setVel(vel);
496		}
497	+	}
498
499	<	if( the_globals->haveThermalTime() ){
500	<	simnfo->thermalTime = the_globals->getThermalTime();
501	<	}
499	>	void SimSetup::makeElement(double x, double y, double z){
500	>	int k;
501	>	AtomStamp* current_atom;
502	>	DirectionalAtom* dAtom;
503	>	double rotMat[3][3];
504	>	double pos[3];
505
506	<	// check for the temperature set flag
506	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
507	>	current_atom = comp_stamps[current_comp]->getAtom(k);
508	>	if (!current_atom->havePosition()){
509	>	sprintf(painCave.errMsg,
510	>	"SimSetup:initFromBass error.\n"
511	>	"\tComponent %s, atom %s does not have a position specified.\n"
512	>	"\tThe initialization routine is unable to give a start"
513	>	" position.\n",
514	>	comp_stamps[current_comp]->getID(), current_atom->getType());
515	>	painCave.isFatal = 1;
516	>	simError();
517	>	}
518
519	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
519	>	pos[0] = x + current_atom->getPosX();
520	>	pos[1] = y + current_atom->getPosY();
521	>	pos[2] = z + current_atom->getPosZ();
522
523	+	info[0].atoms[current_atom_ndx]->setPos(pos);
524
525	<	//   // make the longe range forces and the integrator
525	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
526	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
527
528	<	//   new AllLong( simnfo );
528	>	rotMat[0][0] = 1.0;
529	>	rotMat[0][1] = 0.0;
530	>	rotMat[0][2] = 0.0;
531
532	+	rotMat[1][0] = 0.0;
533	+	rotMat[1][1] = 1.0;
534	+	rotMat[1][2] = 0.0;
535
536	<	if( !strcmp( force_field, "TraPPE_Ex" ) ){
537	<	new Symplectic(simnfo, the_ff, the_extendedsystem);
538	<	std::cerr << "called new Symplecic\n";
732	<	fprintf( stderr, "called new Symplectic. stderr\n" );
733	<	}
734	<	else if( !strcmp( force_field, "LJ" ) ){
735	<	new Verlet( *simnfo, the_ff, the_extendedsystem );
736	<	std::cerr << "called new Verlet\n";
737	<	fprintf( stderr, "called new Verlet. stderr\n" );
738	<	}
739	<	else {
740	<	std::cerr << "I'm a bug.\n";
741	<	fprintf( stderr, "Ima bug. stderr %s\n", force_field);
742	<	}
743	<	#ifdef IS_MPI
744	<	mpiSim->mpiRefresh();
745	<	#endif
536	>	rotMat[2][0] = 0.0;
537	>	rotMat[2][1] = 0.0;
538	>	rotMat[2][2] = 1.0;
539
540	<	// initialize the Fortran
540	>	dAtom->setA(rotMat);
541	>	}
542
543	<
750	<	simnfo->refreshSim();
751	<
752	<	if( !strcmp( simnfo->mixingRule, "standard") ){
753	<	the_ff->initForceField( LB_MIXING_RULE );
543	>	current_atom_ndx++;
544		}
755	–	else if( !strcmp( simnfo->mixingRule, "explicit") ){
756	–	the_ff->initForceField( EXPLICIT_MIXING_RULE );
757	–	}
758	–	else{
759	–	sprintf( painCave.errMsg,
760	–	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
761	–	simnfo->mixingRule );
762	–	painCave.isFatal = 1;
763	–	simError();
764	–	}
545
546	+	current_mol++;
547	+	current_comp_mol++;
548
549	<	#ifdef IS_MPI
550	<	strcpy( checkPointMsg,
551	<	"Successfully intialized the mixingRule for Fortran." );
552	<	MPIcheckPoint();
771	<	#endif // is_mpi
549	>	if (current_comp_mol >= components_nmol[current_comp]){
550	>	current_comp_mol = 0;
551	>	current_comp++;
552	>	}
553		}
554
555
556	<	void SimSetup::makeMolecules( void ){
556	>	void SimSetup::gatherInfo(void){
557	>	int i;
558
559	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
560	<	molInit info;
779	<	DirectionalAtom* dAtom;
780	<	LinkedAssign* extras;
781	<	LinkedAssign* current_extra;
782	<	AtomStamp* currentAtom;
783	<	BondStamp* currentBond;
784	<	BendStamp* currentBend;
785	<	TorsionStamp* currentTorsion;
559	>	ensembleCase = -1;
560	>	ffCase = -1;
561
562	<	bond_pair* theBonds;
788	<	bend_set* theBends;
789	<	torsion_set* theTorsions;
562	>	// set the easy ones first
563
564	<
565	<	//init the forceField paramters
564	>	for (i = 0; i < nInfo; i++){
565	>	info[i].target_temp = globals->getTargetTemp();
566	>	info[i].dt = globals->getDt();
567	>	info[i].run_time = globals->getRunTime();
568	>	}
569	>	n_components = globals->getNComponents();
570
794	–	the_ff->readParams();
571
572	<
797	<	// init the atoms
572	>	// get the forceField
573
574	<	double ux, uy, uz, u, uSqr;
800	<
801	<	atomOffset = 0;
802	<	excludeOffset = 0;
803	<	for(i=0; i<simnfo->n_mol; i++){
804	<
805	<	stampID = the_molecules[i].getStampID();
574	>	strcpy(force_field, globals->getForceField());
575
576	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
577	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
578	<	info.nBends    = comp_stamps[stampID]->getNBends();
579	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
580	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
576	>	if (!strcasecmp(force_field, "DUFF")){
577	>	ffCase = FF_DUFF;
578	>	}
579	>	else if (!strcasecmp(force_field, "LJ")){
580	>	ffCase = FF_LJ;
581	>	}
582	>	else if (!strcasecmp(force_field, "EAM")){
583	>	ffCase = FF_EAM;
584	>	}
585	>	else{
586	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
587	>	force_field);
588	>	painCave.isFatal = 1;
589	>	simError();
590	>	}
591
592	<	info.myAtoms = &the_atoms[atomOffset];
814	<	info.myExcludes = &the_excludes[excludeOffset];
815	<	info.myBonds = new Bond*[info.nBonds];
816	<	info.myBends = new Bend*[info.nBends];
817	<	info.myTorsions = new Torsion*[info.nTorsions];
592	>	// get the ensemble
593
594	<	theBonds = new bond_pair[info.nBonds];
820	<	theBends = new bend_set[info.nBends];
821	<	theTorsions = new torsion_set[info.nTorsions];
822	<
823	<	// make the Atoms
824	<
825	<	for(j=0; j<info.nAtoms; j++){
826	<
827	<	currentAtom = comp_stamps[stampID]->getAtom( j );
828	<	if( currentAtom->haveOrientation() ){
829	<
830	<	dAtom = new DirectionalAtom(j + atomOffset);
831	<	simnfo->n_oriented++;
832	<	info.myAtoms[j] = dAtom;
833	<
834	<	ux = currentAtom->getOrntX();
835	<	uy = currentAtom->getOrntY();
836	<	uz = currentAtom->getOrntZ();
837	<
838	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
839	<
840	<	u = sqrt( uSqr );
841	<	ux = ux / u;
842	<	uy = uy / u;
843	<	uz = uz / u;
844	<
845	<	dAtom->setSUx( ux );
846	<	dAtom->setSUy( uy );
847	<	dAtom->setSUz( uz );
848	<	}
849	<	else{
850	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
851	<	}
852	<	info.myAtoms[j]->setType( currentAtom->getType() );
853	<
854	<	#ifdef IS_MPI
855	<
856	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
857	<
858	<	#endif // is_mpi
859	<	}
860	<
861	<	// make the bonds
862	<	for(j=0; j<info.nBonds; j++){
863	<
864	<	currentBond = comp_stamps[stampID]->getBond( j );
865	<	theBonds[j].a = currentBond->getA() + atomOffset;
866	<	theBonds[j].b = currentBond->getB() + atomOffset;
594	>	strcpy(ensemble, globals->getEnsemble());
595
596	<	exI = theBonds[j].a;
597	<	exJ = theBonds[j].b;
596	>	if (!strcasecmp(ensemble, "NVE")){
597	>	ensembleCase = NVE_ENS;
598	>	}
599	>	else if (!strcasecmp(ensemble, "NVT")){
600	>	ensembleCase = NVT_ENS;
601	>	}
602	>	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
603	>	ensembleCase = NPTi_ENS;
604	>	}
605	>	else if (!strcasecmp(ensemble, "NPTf")){
606	>	ensembleCase = NPTf_ENS;
607	>	}
608	>	else if (!strcasecmp(ensemble, "NPTxyz")){
609	>	ensembleCase = NPTxyz_ENS;
610	>	}
611	>	else{
612	>	sprintf(painCave.errMsg,
613	>	"SimSetup Warning. Unrecognized Ensemble -> %s, "
614	>	"reverting to NVE for this simulation.\n",
615	>	ensemble);
616	>	painCave.isFatal = 0;
617	>	simError();
618	>	strcpy(ensemble, "NVE");
619	>	ensembleCase = NVE_ENS;
620	>	}
621
622	<	// exclude_I must always be the smaller of the pair
623	<	if( exI > exJ ){
873	<	tempEx = exI;
874	<	exI = exJ;
875	<	exJ = tempEx;
876	<	}
877	<	#ifdef IS_MPI
878	<	tempEx = exI;
879	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
880	<	tempEx = exJ;
881	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
882	<
883	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
884	<	#else  // isn't MPI
622	>	for (i = 0; i < nInfo; i++){
623	>	strcpy(info[i].ensemble, ensemble);
624
625	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
887	<	#endif  //is_mpi
888	<	}
889	<	excludeOffset += info.nBonds;
625	>	// get the mixing rule
626
627	<	//make the bends
628	<	for(j=0; j<info.nBends; j++){
629	<
894	<	currentBend = comp_stamps[stampID]->getBend( j );
895	<	theBends[j].a = currentBend->getA() + atomOffset;
896	<	theBends[j].b = currentBend->getB() + atomOffset;
897	<	theBends[j].c = currentBend->getC() + atomOffset;
898	<
899	<	if( currentBend->haveExtras() ){
900	<
901	<	extras = currentBend->getExtras();
902	<	current_extra = extras;
903	<
904	<	while( current_extra != NULL ){
905	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
906	<
907	<	switch( current_extra->getType() ){
908	<
909	<	case 0:
910	<	theBends[j].ghost =
911	<	current_extra->getInt() + atomOffset;
912	<	theBends[j].isGhost = 1;
913	<	break;
914	<
915	<	case 1:
916	<	theBends[j].ghost =
917	<	(int)current_extra->getDouble() + atomOffset;
918	<	theBends[j].isGhost = 1;
919	<	break;
920	<
921	<	default:
922	<	sprintf( painCave.errMsg,
923	<	"SimSetup Error: ghostVectorSource was neither a "
924	<	"double nor an int.\n"
925	<	"-->Bend[%d] in %s\n",
926	<	j, comp_stamps[stampID]->getID() );
927	<	painCave.isFatal = 1;
928	<	simError();
929	<	}
930	<	}
931	<
932	<	else{
933	<
934	<	sprintf( painCave.errMsg,
935	<	"SimSetup Error: unhandled bend assignment:\n"
936	<	"    -->%s in Bend[%d] in %s\n",
937	<	current_extra->getlhs(),
938	<	j, comp_stamps[stampID]->getID() );
939	<	painCave.isFatal = 1;
940	<	simError();
941	<	}
942	<
943	<	current_extra = current_extra->getNext();
944	<	}
945	<	}
946	<
947	<	if( !theBends[j].isGhost ){
948	<
949	<	exI = theBends[j].a;
950	<	exJ = theBends[j].c;
951	<	}
952	<	else{
953	<
954	<	exI = theBends[j].a;
955	<	exJ = theBends[j].b;
956	<	}
957	<
958	<	// exclude_I must always be the smaller of the pair
959	<	if( exI > exJ ){
960	<	tempEx = exI;
961	<	exI = exJ;
962	<	exJ = tempEx;
963	<	}
964	<	#ifdef IS_MPI
965	<	tempEx = exI;
966	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
967	<	tempEx = exJ;
968	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
969	<
970	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
971	<	#else  // isn't MPI
972	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
973	<	#endif  //is_mpi
974	<	}
975	<	excludeOffset += info.nBends;
627	>	strcpy(info[i].mixingRule, globals->getMixingRule());
628	>	info[i].usePBC = globals->getPBC();
629	>	}
630
631	<	for(j=0; j<info.nTorsions; j++){
978	<
979	<	currentTorsion = comp_stamps[stampID]->getTorsion( j );
980	<	theTorsions[j].a = currentTorsion->getA() + atomOffset;
981	<	theTorsions[j].b = currentTorsion->getB() + atomOffset;
982	<	theTorsions[j].c = currentTorsion->getC() + atomOffset;
983	<	theTorsions[j].d = currentTorsion->getD() + atomOffset;
984	<
985	<	exI = theTorsions[j].a;
986	<	exJ = theTorsions[j].d;
631	>	// get the components and calculate the tot_nMol and indvidual n_mol
632
633	<	// exclude_I must always be the smaller of the pair
634	<	if( exI > exJ ){
990	<	tempEx = exI;
991	<	exI = exJ;
992	<	exJ = tempEx;
993	<	}
994	<	#ifdef IS_MPI
995	<	tempEx = exI;
996	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
997	<	tempEx = exJ;
998	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
999	<
1000	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1001	<	#else  // isn't MPI
1002	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1003	<	#endif  //is_mpi
1004	<	}
1005	<	excludeOffset += info.nTorsions;
633	>	the_components = globals->getComponents();
634	>	components_nmol = new int[n_components];
635
1007	–
1008	–	// send the arrays off to the forceField for init.
636
637	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
638	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
639	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
1013	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
637	>	if (!globals->haveNMol()){
638	>	// we don't have the total number of molecules, so we assume it is
639	>	// given in each component
640
641	+	tot_nmol = 0;
642	+	for (i = 0; i < n_components; i++){
643	+	if (!the_components[i]->haveNMol()){
644	+	// we have a problem
645	+	sprintf(painCave.errMsg,
646	+	"SimSetup Error. No global NMol or component NMol"
647	+	" given. Cannot calculate the number of atoms.\n");
648	+	painCave.isFatal = 1;
649	+	simError();
650	+	}
651
652	<	the_molecules[i].initialize( info );
653	<
654	<
1019	<	atomOffset += info.nAtoms;
1020	<	delete[] theBonds;
1021	<	delete[] theBends;
1022	<	delete[] theTorsions;
652	>	tot_nmol += the_components[i]->getNMol();
653	>	components_nmol[i] = the_components[i]->getNMol();
654	>	}
655		}
656	+	else{
657	+	sprintf(painCave.errMsg,
658	+	"SimSetup error.\n"
659	+	"\tSorry, the ability to specify total"
660	+	" nMols and then give molfractions in the components\n"
661	+	"\tis not currently supported."
662	+	" Please give nMol in the components.\n");
663	+	painCave.isFatal = 1;
664	+	simError();
665	+	}
666
667	<	#ifdef IS_MPI
1026	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
1027	<	MPIcheckPoint();
1028	<	#endif // is_mpi
667	>	// set the status, sample, and thermal kick times
668
669	<	// clean up the forcefield
670	<	the_ff->calcRcut();
671	<	the_ff->cleanMe();
669	>	for (i = 0; i < nInfo; i++){
670	>	if (globals->haveSampleTime()){
671	>	info[i].sampleTime = globals->getSampleTime();
672	>	info[i].statusTime = info[i].sampleTime;
673	>	info[i].thermalTime = info[i].sampleTime;
674	>	}
675	>	else{
676	>	info[i].sampleTime = globals->getRunTime();
677	>	info[i].statusTime = info[i].sampleTime;
678	>	info[i].thermalTime = info[i].sampleTime;
679	>	}
680
681	<	}
681	>	if (globals->haveStatusTime()){
682	>	info[i].statusTime = globals->getStatusTime();
683	>	}
684
685	<	void SimSetup::initFromBass( void ){
685	>	if (globals->haveThermalTime()){
686	>	info[i].thermalTime = globals->getThermalTime();
687	>	}
688
689	<	int i, j, k;
690	<	int n_cells;
691	<	double cellx, celly, cellz;
692	<	double temp1, temp2, temp3;
693	<	int n_per_extra;
1043	<	int n_extra;
1044	<	int have_extra, done;
689	>	info[i].resetIntegrator = 0;
690	>	if( globals->haveResetTime() ){
691	>	info[i].resetTime = globals->getResetTime();
692	>	info[i].resetIntegrator = 1;
693	>	}
694
695	<	temp1 = (double)tot_nmol / 4.0;
1047	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
1048	<	temp3 = ceil( temp2 );
695	>	// check for the temperature set flag
696
697	<	have_extra =0;
698	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1052	<	have_extra =1;
697	>	if (globals->haveTempSet())
698	>	info[i].setTemp = globals->getTempSet();
699
700	<	n_cells = (int)temp3 - 1;
1055	<	cellx = simnfo->box_x / temp3;
1056	<	celly = simnfo->box_y / temp3;
1057	<	cellz = simnfo->box_z / temp3;
1058	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1059	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1060	<	n_per_extra = (int)ceil( temp1 );
700	>	// get some of the tricky things that may still be in the globals
701
702	<	if( n_per_extra > 4){
703	<	sprintf( painCave.errMsg,
704	<	"SimSetup error. There has been an error in constructing"
705	<	" the non-complete lattice.\n" );
706	<	painCave.isFatal = 1;
707	<	simError();
702	>	double boxVector[3];
703	>	if (globals->haveBox()){
704	>	boxVector[0] = globals->getBox();
705	>	boxVector[1] = globals->getBox();
706	>	boxVector[2] = globals->getBox();
707	>
708	>	info[i].setBox(boxVector);
709		}
710	<	}
711	<	else{
712	<	n_cells = (int)temp3;
713	<	cellx = simnfo->box_x / temp3;
714	<	celly = simnfo->box_y / temp3;
715	<	cellz = simnfo->box_z / temp3;
1075	<	}
710	>	else if (globals->haveDensity()){
711	>	double vol;
712	>	vol = (double) tot_nmol / globals->getDensity();
713	>	boxVector[0] = pow(vol, (1.0 / 3.0));
714	>	boxVector[1] = boxVector[0];
715	>	boxVector[2] = boxVector[0];
716
717	<	current_mol = 0;
718	<	current_comp_mol = 0;
719	<	current_comp = 0;
720	<	current_atom_ndx = 0;
717	>	info[i].setBox(boxVector);
718	>	}
719	>	else{
720	>	if (!globals->haveBoxX()){
721	>	sprintf(painCave.errMsg,
722	>	"SimSetup error, no periodic BoxX size given.\n");
723	>	painCave.isFatal = 1;
724	>	simError();
725	>	}
726	>	boxVector[0] = globals->getBoxX();
727
728	<	for( i=0; i < n_cells ; i++ ){
729	<	for( j=0; j < n_cells; j++ ){
730	<	for( k=0; k < n_cells; k++ ){
728	>	if (!globals->haveBoxY()){
729	>	sprintf(painCave.errMsg,
730	>	"SimSetup error, no periodic BoxY size given.\n");
731	>	painCave.isFatal = 1;
732	>	simError();
733	>	}
734	>	boxVector[1] = globals->getBoxY();
735
736	<	makeElement( i * cellx,
737	<	j * celly,
738	<	k * cellz );
736	>	if (!globals->haveBoxZ()){
737	>	sprintf(painCave.errMsg,
738	>	"SimSetup error, no periodic BoxZ size given.\n");
739	>	painCave.isFatal = 1;
740	>	simError();
741	>	}
742	>	boxVector[2] = globals->getBoxZ();
743
744	<	makeElement( i * cellx + 0.5 * cellx,
745	<	j * celly + 0.5 * celly,
746	<	k * cellz );
744	>	info[i].setBox(boxVector);
745	>	}
746	>	}
747
748	<	makeElement( i * cellx,
749	<	j * celly + 0.5 * celly,
1096	<	k * cellz + 0.5 * cellz );
748	>	//setup seed for random number generator
749	>	int seedValue;
750
751	<	makeElement( i * cellx + 0.5 * cellx,
752	<	j * celly,
753	<	k * cellz + 0.5 * cellz );
751	>	if (globals->haveSeed()){
752	>	seedValue = globals->getSeed();
753	>
754	>	if(seedValue / 1E9 == 0){
755	>	sprintf(painCave.errMsg,
756	>	"Seed for sprng library should contain at least 9 digits\n"
757	>	"OOPSE will generate a seed for user\n");
758	>	painCave.isFatal = 0;
759	>	simError();
760	>
761	>	//using seed generated by system instead of invalid seed set by user
762	>	#ifndef IS_MPI
763	>	seedValue = make_sprng_seed();
764	>	#else
765	>	if (worldRank == 0){
766	>	seedValue = make_sprng_seed();
767		}
768	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
769	+	#endif
770		}
771	+	}//end of if branch of globals->haveSeed()
772	+	else{
773	+
774	+	#ifndef IS_MPI
775	+	seedValue = make_sprng_seed();
776	+	#else
777	+	if (worldRank == 0){
778	+	seedValue = make_sprng_seed();
779	+	}
780	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
781	+	#endif
782	+	}//end of globals->haveSeed()
783	+
784	+	for (int i = 0; i < nInfo; i++){
785	+	info[i].setSeed(seedValue);
786		}
787
788	<	if( have_extra ){
789	<	done = 0;
788	>	#ifdef IS_MPI
789	>	strcpy(checkPointMsg, "Succesfully gathered all information from Bass\n");
790	>	MPIcheckPoint();
791	>	#endif // is_mpi
792	>	}
793
1108	–	int start_ndx;
1109	–	for( i=0; i < (n_cells+1) && !done; i++ ){
1110	–	for( j=0; j < (n_cells+1) && !done; j++ ){
794
795	<	if( i < n_cells ){
795	>	void SimSetup::finalInfoCheck(void){
796	>	int index;
797	>	int usesDipoles;
798	>	int i;
799
800	<	if( j < n_cells ){
801	<	start_ndx = n_cells;
1116	<	}
1117	<	else start_ndx = 0;
1118	<	}
1119	<	else start_ndx = 0;
800	>	for (i = 0; i < nInfo; i++){
801	>	// check electrostatic parameters
802
803	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
803	>	index = 0;
804	>	usesDipoles = 0;
805	>	while ((index < info[i].n_atoms) && !usesDipoles){
806	>	usesDipoles = (info[i].atoms[index])->hasDipole();
807	>	index++;
808	>	}
809
810	<	makeElement( i * cellx,
811	<	j * celly,
812	<	k * cellz );
813	<	done = ( current_mol >= tot_nmol );
810	>	#ifdef IS_MPI
811	>	int myUse = usesDipoles;
812	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
813	>	#endif //is_mpi
814
815	<	if( !done && n_per_extra > 1 ){
1129	<	makeElement( i * cellx + 0.5 * cellx,
1130	<	j * celly + 0.5 * celly,
1131	<	k * cellz );
1132	<	done = ( current_mol >= tot_nmol );
1133	<	}
815	>	double theEcr, theEst;
816
817	<	if( !done && n_per_extra > 2){
818	<	makeElement( i * cellx,
1137	<	j * celly + 0.5 * celly,
1138	<	k * cellz + 0.5 * cellz );
1139	<	done = ( current_mol >= tot_nmol );
1140	<	}
817	>	if (globals->getUseRF()){
818	>	info[i].useReactionField = 1;
819
820	<	if( !done && n_per_extra > 3){
821	<	makeElement( i * cellx + 0.5 * cellx,
822	<	j * celly,
823	<	k * cellz + 0.5 * cellz );
824	<	done = ( current_mol >= tot_nmol );
825	<	}
826	<	}
820	>	if (!globals->haveECR()){
821	>	sprintf(painCave.errMsg,
822	>	"SimSetup Warning: using default value of 1/2 the smallest "
823	>	"box length for the electrostaticCutoffRadius.\n"
824	>	"I hope you have a very fast processor!\n");
825	>	painCave.isFatal = 0;
826	>	simError();
827	>	double smallest;
828	>	smallest = info[i].boxL[0];
829	>	if (info[i].boxL[1] <= smallest)
830	>	smallest = info[i].boxL[1];
831	>	if (info[i].boxL[2] <= smallest)
832	>	smallest = info[i].boxL[2];
833	>	theEcr = 0.5 * smallest;
834		}
835	+	else{
836	+	theEcr = globals->getECR();
837	+	}
838	+
839	+	if (!globals->haveEST()){
840	+	sprintf(painCave.errMsg,
841	+	"SimSetup Warning: using default value of 0.05 * the "
842	+	"electrostaticCutoffRadius for the electrostaticSkinThickness\n");
843	+	painCave.isFatal = 0;
844	+	simError();
845	+	theEst = 0.05 * theEcr;
846	+	}
847	+	else{
848	+	theEst = globals->getEST();
849	+	}
850	+
851	+	info[i].setEcr(theEcr, theEst);
852	+
853	+	if (!globals->haveDielectric()){
854	+	sprintf(painCave.errMsg,
855	+	"SimSetup Error: You are trying to use Reaction Field without"
856	+	"setting a dielectric constant!\n");
857	+	painCave.isFatal = 1;
858	+	simError();
859	+	}
860	+	info[i].dielectric = globals->getDielectric();
861		}
862	<	}
862	>	else{
863	>	if (usesDipoles){
864	>	if (!globals->haveECR()){
865	>	sprintf(painCave.errMsg,
866	>	"SimSetup Warning: using default value of 1/2 the smallest "
867	>	"box length for the electrostaticCutoffRadius.\n"
868	>	"I hope you have a very fast processor!\n");
869	>	painCave.isFatal = 0;
870	>	simError();
871	>	double smallest;
872	>	smallest = info[i].boxL[0];
873	>	if (info[i].boxL[1] <= smallest)
874	>	smallest = info[i].boxL[1];
875	>	if (info[i].boxL[2] <= smallest)
876	>	smallest = info[i].boxL[2];
877	>	theEcr = 0.5 * smallest;
878	>	}
879	>	else{
880	>	theEcr = globals->getECR();
881	>	}
882
883	+	if (!globals->haveEST()){
884	+	sprintf(painCave.errMsg,
885	+	"SimSetup Warning: using default value of 0.05 * the "
886	+	"electrostaticCutoffRadius for the "
887	+	"electrostaticSkinThickness\n");
888	+	painCave.isFatal = 0;
889	+	simError();
890	+	theEst = 0.05 * theEcr;
891	+	}
892	+	else{
893	+	theEst = globals->getEST();
894	+	}
895
896	<	for( i=0; i<simnfo->n_atoms; i++ ){
897	<	simnfo->atoms[i]->set_vx( 0.0 );
898	<	simnfo->atoms[i]->set_vy( 0.0 );
1157	<	simnfo->atoms[i]->set_vz( 0.0 );
896	>	info[i].setEcr(theEcr, theEst);
897	>	}
898	>	}
899		}
900	+
901	+	#ifdef IS_MPI
902	+	strcpy(checkPointMsg, "post processing checks out");
903	+	MPIcheckPoint();
904	+	#endif // is_mpi
905		}
906
907	<	void SimSetup::makeElement( double x, double y, double z ){
907	>	void SimSetup::initSystemCoords(void){
908	>	int i;
909
910	<	int k;
1164	<	AtomStamp* current_atom;
1165	<	DirectionalAtom* dAtom;
1166	<	double rotMat[3][3];
910	>	char* inName;
911
912	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
912	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
913
914	<	current_atom = comp_stamps[current_comp]->getAtom( k );
915	<	if( !current_atom->havePosition() ){
916	<	sprintf( painCave.errMsg,
917	<	"SimSetup:initFromBass error.\n"
918	<	"\tComponent %s, atom %s does not have a position specified.\n"
919	<	"\tThe initialization routine is unable to give a start"
920	<	" position.\n",
921	<	comp_stamps[current_comp]->getID(),
922	<	current_atom->getType() );
923	<	painCave.isFatal = 1;
924	<	simError();
914	>	for (i = 0; i < info[0].n_atoms; i++)
915	>	info[0].atoms[i]->setCoords();
916	>
917	>	if (globals->haveInitialConfig()){
918	>	InitializeFromFile* fileInit;
919	>	#ifdef IS_MPI // is_mpi
920	>	if (worldRank == 0){
921	>	#endif //is_mpi
922	>	inName = globals->getInitialConfig();
923	>	fileInit = new InitializeFromFile(inName);
924	>	#ifdef IS_MPI
925		}
926	+	else
927	+	fileInit = new InitializeFromFile(NULL);
928	+	#endif
929	+	fileInit->readInit(info); // default velocities on
930
931	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
932	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
933	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
931	>	delete fileInit;
932	>	}
933	>	else{
934	>	#ifdef IS_MPI
935
936	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
936	>	// no init from bass
937
938	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
938	>	sprintf(painCave.errMsg,
939	>	"Cannot intialize a parallel simulation without an initial configuration file.\n");
940	>	painCave.isFatal = 1;;
941	>	simError();
942
943	<	rotMat[0][0] = 1.0;
1192	<	rotMat[0][1] = 0.0;
1193	<	rotMat[0][2] = 0.0;
943	>	#else
944
945	<	rotMat[1][0] = 0.0;
1196	<	rotMat[1][1] = 1.0;
1197	<	rotMat[1][2] = 0.0;
945	>	initFromBass();
946
1199	–	rotMat[2][0] = 0.0;
1200	–	rotMat[2][1] = 0.0;
1201	–	rotMat[2][2] = 1.0;
947
948	<	dAtom->setA( rotMat );
1204	<	}
1205	<
1206	<	current_atom_ndx++;
948	>	#endif
949		}
950
951	<	current_mol++;
952	<	current_comp_mol++;
951	>	#ifdef IS_MPI
952	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
953	>	MPIcheckPoint();
954	>	#endif // is_mpi
955	>	}
956
1212	–	if( current_comp_mol >= components_nmol[current_comp] ){
957
958	<	current_comp_mol = 0;
959	<	current_comp++;
958	>	void SimSetup::makeOutNames(void){
959	>	int k;
960	>
961	>
962	>	for (k = 0; k < nInfo; k++){
963	>	#ifdef IS_MPI
964	>	if (worldRank == 0){
965	>	#endif // is_mpi
966	>
967	>	if (globals->haveFinalConfig()){
968	>	strcpy(info[k].finalName, globals->getFinalConfig());
969	>	}
970	>	else{
971	>	strcpy(info[k].finalName, inFileName);
972	>	char* endTest;
973	>	int nameLength = strlen(info[k].finalName);
974	>	endTest = &(info[k].finalName[nameLength - 5]);
975	>	if (!strcmp(endTest, ".bass")){
976	>	strcpy(endTest, ".eor");
977	>	}
978	>	else if (!strcmp(endTest, ".BASS")){
979	>	strcpy(endTest, ".eor");
980	>	}
981	>	else{
982	>	endTest = &(info[k].finalName[nameLength - 4]);
983	>	if (!strcmp(endTest, ".bss")){
984	>	strcpy(endTest, ".eor");
985	>	}
986	>	else if (!strcmp(endTest, ".mdl")){
987	>	strcpy(endTest, ".eor");
988	>	}
989	>	else{
990	>	strcat(info[k].finalName, ".eor");
991	>	}
992	>	}
993	>	}
994	>
995	>	// make the sample and status out names
996	>
997	>	strcpy(info[k].sampleName, inFileName);
998	>	char* endTest;
999	>	int nameLength = strlen(info[k].sampleName);
1000	>	endTest = &(info[k].sampleName[nameLength - 5]);
1001	>	if (!strcmp(endTest, ".bass")){
1002	>	strcpy(endTest, ".dump");
1003	>	}
1004	>	else if (!strcmp(endTest, ".BASS")){
1005	>	strcpy(endTest, ".dump");
1006	>	}
1007	>	else{
1008	>	endTest = &(info[k].sampleName[nameLength - 4]);
1009	>	if (!strcmp(endTest, ".bss")){
1010	>	strcpy(endTest, ".dump");
1011	>	}
1012	>	else if (!strcmp(endTest, ".mdl")){
1013	>	strcpy(endTest, ".dump");
1014	>	}
1015	>	else{
1016	>	strcat(info[k].sampleName, ".dump");
1017	>	}
1018	>	}
1019	>
1020	>	strcpy(info[k].statusName, inFileName);
1021	>	nameLength = strlen(info[k].statusName);
1022	>	endTest = &(info[k].statusName[nameLength - 5]);
1023	>	if (!strcmp(endTest, ".bass")){
1024	>	strcpy(endTest, ".stat");
1025	>	}
1026	>	else if (!strcmp(endTest, ".BASS")){
1027	>	strcpy(endTest, ".stat");
1028	>	}
1029	>	else{
1030	>	endTest = &(info[k].statusName[nameLength - 4]);
1031	>	if (!strcmp(endTest, ".bss")){
1032	>	strcpy(endTest, ".stat");
1033	>	}
1034	>	else if (!strcmp(endTest, ".mdl")){
1035	>	strcpy(endTest, ".stat");
1036	>	}
1037	>	else{
1038	>	strcat(info[k].statusName, ".stat");
1039	>	}
1040	>	}
1041	>
1042	>	#ifdef IS_MPI
1043	>
1044	>	}
1045	>	#endif // is_mpi
1046	>	}
1047	>	}
1048	>
1049	>
1050	>	void SimSetup::sysObjectsCreation(void){
1051	>	int i, k;
1052	>
1053	>	// create the forceField
1054	>
1055	>	createFF();
1056	>
1057	>	// extract componentList
1058	>
1059	>	compList();
1060	>
1061	>	// calc the number of atoms, bond, bends, and torsions
1062	>
1063	>	calcSysValues();
1064	>
1065	>	#ifdef IS_MPI
1066	>	// divide the molecules among the processors
1067	>
1068	>	mpiMolDivide();
1069	>	#endif //is_mpi
1070	>
1071	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1072	>
1073	>	makeSysArrays();
1074	>
1075	>	// make and initialize the molecules (all but atomic coordinates)
1076	>
1077	>	makeMolecules();
1078	>
1079	>	for (k = 0; k < nInfo; k++){
1080	>	info[k].identArray = new int[info[k].n_atoms];
1081	>	for (i = 0; i < info[k].n_atoms; i++){
1082	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1083	>	}
1084	>	}
1085	>	}
1086	>
1087	>
1088	>	void SimSetup::createFF(void){
1089	>	switch (ffCase){
1090	>	case FF_DUFF:
1091	>	the_ff = new DUFF();
1092	>	break;
1093	>
1094	>	case FF_LJ:
1095	>	the_ff = new LJFF();
1096	>	break;
1097	>
1098	>	case FF_EAM:
1099	>	the_ff = new EAM_FF();
1100	>	break;
1101	>
1102	>	default:
1103	>	sprintf(painCave.errMsg,
1104	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1105	>	painCave.isFatal = 1;
1106	>	simError();
1107	>	}
1108	>
1109	>	#ifdef IS_MPI
1110	>	strcpy(checkPointMsg, "ForceField creation successful");
1111	>	MPIcheckPoint();
1112	>	#endif // is_mpi
1113	>	}
1114	>
1115	>
1116	>	void SimSetup::compList(void){
1117	>	int i;
1118	>	char* id;
1119	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1120	>	LinkedMolStamp* currentStamp = NULL;
1121	>	comp_stamps = new MoleculeStamp * [n_components];
1122	>
1123	>	// make an array of molecule stamps that match the components used.
1124	>	// also extract the used stamps out into a separate linked list
1125	>
1126	>	for (i = 0; i < nInfo; i++){
1127	>	info[i].nComponents = n_components;
1128	>	info[i].componentsNmol = components_nmol;
1129	>	info[i].compStamps = comp_stamps;
1130	>	info[i].headStamp = headStamp;
1131	>	}
1132	>
1133	>
1134	>	for (i = 0; i < n_components; i++){
1135	>	id = the_components[i]->getType();
1136	>	comp_stamps[i] = NULL;
1137	>
1138	>	// check to make sure the component isn't already in the list
1139	>
1140	>	comp_stamps[i] = headStamp->match(id);
1141	>	if (comp_stamps[i] == NULL){
1142	>	// extract the component from the list;
1143	>
1144	>	currentStamp = stamps->extractMolStamp(id);
1145	>	if (currentStamp == NULL){
1146	>	sprintf(painCave.errMsg,
1147	>	"SimSetup error: Component \"%s\" was not found in the "
1148	>	"list of declared molecules\n",
1149	>	id);
1150	>	painCave.isFatal = 1;
1151	>	simError();
1152	>	}
1153	>
1154	>	headStamp->add(currentStamp);
1155	>	comp_stamps[i] = headStamp->match(id);
1156	>	}
1157	>	}
1158	>
1159	>	#ifdef IS_MPI
1160	>	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1161	>	MPIcheckPoint();
1162	>	#endif // is_mpi
1163	>	}
1164	>
1165	>	void SimSetup::calcSysValues(void){
1166	>	int i;
1167	>
1168	>	int* molMembershipArray;
1169	>
1170	>	tot_atoms = 0;
1171	>	tot_bonds = 0;
1172	>	tot_bends = 0;
1173	>	tot_torsions = 0;
1174	>	for (i = 0; i < n_components; i++){
1175	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1176	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1177	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1178	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1179	>	}
1180	>
1181	>	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1182	>	molMembershipArray = new int[tot_atoms];
1183	>
1184	>	for (i = 0; i < nInfo; i++){
1185	>	info[i].n_atoms = tot_atoms;
1186	>	info[i].n_bonds = tot_bonds;
1187	>	info[i].n_bends = tot_bends;
1188	>	info[i].n_torsions = tot_torsions;
1189	>	info[i].n_SRI = tot_SRI;
1190	>	info[i].n_mol = tot_nmol;
1191	>
1192	>	info[i].molMembershipArray = molMembershipArray;
1193	>	}
1194	>	}
1195	>
1196	>	#ifdef IS_MPI
1197	>
1198	>	void SimSetup::mpiMolDivide(void){
1199	>	int i, j, k;
1200	>	int localMol, allMol;
1201	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1202	>
1203	>	mpiSim = new mpiSimulation(info);
1204	>
1205	>	globalIndex = mpiSim->divideLabor();
1206	>
1207	>	// set up the local variables
1208	>
1209	>	mol2proc = mpiSim->getMolToProcMap();
1210	>	molCompType = mpiSim->getMolComponentType();
1211	>
1212	>	allMol = 0;
1213	>	localMol = 0;
1214	>	local_atoms = 0;
1215	>	local_bonds = 0;
1216	>	local_bends = 0;
1217	>	local_torsions = 0;
1218	>	globalAtomIndex = 0;
1219	>
1220	>
1221	>	for (i = 0; i < n_components; i++){
1222	>	for (j = 0; j < components_nmol[i]; j++){
1223	>	if (mol2proc[allMol] == worldRank){
1224	>	local_atoms += comp_stamps[i]->getNAtoms();
1225	>	local_bonds += comp_stamps[i]->getNBonds();
1226	>	local_bends += comp_stamps[i]->getNBends();
1227	>	local_torsions += comp_stamps[i]->getNTorsions();
1228	>	localMol++;
1229	>	}
1230	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1231	>	info[0].molMembershipArray[globalAtomIndex] = allMol;
1232	>	globalAtomIndex++;
1233	>	}
1234	>
1235	>	allMol++;
1236	>	}
1237	>	}
1238	>	local_SRI = local_bonds + local_bends + local_torsions;
1239	>
1240	>	info[0].n_atoms = mpiSim->getMyNlocal();
1241	>
1242	>	if (local_atoms != info[0].n_atoms){
1243	>	sprintf(painCave.errMsg,
1244	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1245	>	" localAtom (%d) are not equal.\n",
1246	>	info[0].n_atoms, local_atoms);
1247	>	painCave.isFatal = 1;
1248	>	simError();
1249	>	}
1250	>
1251	>	info[0].n_bonds = local_bonds;
1252	>	info[0].n_bends = local_bends;
1253	>	info[0].n_torsions = local_torsions;
1254	>	info[0].n_SRI = local_SRI;
1255	>	info[0].n_mol = localMol;
1256	>
1257	>	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1258	>	MPIcheckPoint();
1259	>	}
1260	>
1261	>	#endif // is_mpi
1262	>
1263	>
1264	>	void SimSetup::makeSysArrays(void){
1265	>
1266	>	#ifndef IS_MPI
1267	>	int k, j;
1268	>	#endif // is_mpi
1269	>	int i, l;
1270	>
1271	>	Atom** the_atoms;
1272	>	Molecule* the_molecules;
1273	>	Exclude** the_excludes;
1274	>
1275	>
1276	>	for (l = 0; l < nInfo; l++){
1277	>	// create the atom and short range interaction arrays
1278	>
1279	>	the_atoms = new Atom * [info[l].n_atoms];
1280	>	the_molecules = new Molecule[info[l].n_mol];
1281	>	int molIndex;
1282	>
1283	>	// initialize the molecule's stampID's
1284	>
1285	>	#ifdef IS_MPI
1286	>
1287	>
1288	>	molIndex = 0;
1289	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1290	>	if (mol2proc[i] == worldRank){
1291	>	the_molecules[molIndex].setStampID(molCompType[i]);
1292	>	the_molecules[molIndex].setMyIndex(molIndex);
1293	>	the_molecules[molIndex].setGlobalIndex(i);
1294	>	molIndex++;
1295	>	}
1296	>	}
1297	>
1298	>	#else // is_mpi
1299	>
1300	>	molIndex = 0;
1301	>	globalAtomIndex = 0;
1302	>	for (i = 0; i < n_components; i++){
1303	>	for (j = 0; j < components_nmol[i]; j++){
1304	>	the_molecules[molIndex].setStampID(i);
1305	>	the_molecules[molIndex].setMyIndex(molIndex);
1306	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1307	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1308	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1309	>	globalAtomIndex++;
1310	>	}
1311	>	molIndex++;
1312	>	}
1313	>	}
1314	>
1315	>
1316	>	#endif // is_mpi
1317	>
1318	>
1319	>	if (info[l].n_SRI){
1320	>	Exclude::createArray(info[l].n_SRI);
1321	>	the_excludes = new Exclude * [info[l].n_SRI];
1322	>	for (int ex = 0; ex < info[l].n_SRI; ex++){
1323	>	the_excludes[ex] = new Exclude(ex);
1324	>	}
1325	>	info[l].globalExcludes = new int;
1326	>	info[l].n_exclude = info[l].n_SRI;
1327	>	}
1328	>	else{
1329	>	Exclude::createArray(1);
1330	>	the_excludes = new Exclude * ;
1331	>	the_excludes[0] = new Exclude(0);
1332	>	the_excludes[0]->setPair(0, 0);
1333	>	info[l].globalExcludes = new int;
1334	>	info[l].globalExcludes[0] = 0;
1335	>	info[l].n_exclude = 0;
1336	>	}
1337	>
1338	>	// set the arrays into the SimInfo object
1339	>
1340	>	info[l].atoms = the_atoms;
1341	>	info[l].molecules = the_molecules;
1342	>	info[l].nGlobalExcludes = 0;
1343	>	info[l].excludes = the_excludes;
1344	>
1345	>	the_ff->setSimInfo(info);
1346		}
1347		}
1348	+
1349	+	void SimSetup::makeIntegrator(void){
1350	+	int k;
1351	+
1352	+	NVE<RealIntegrator>* myNVE = NULL;
1353	+	NVT<RealIntegrator>* myNVT = NULL;
1354	+	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1355	+	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1356	+	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1357	+
1358	+	for (k = 0; k < nInfo; k++){
1359	+	switch (ensembleCase){
1360	+	case NVE_ENS:
1361	+	if (globals->haveZconstraints()){
1362	+	setupZConstraint(info[k]);
1363	+	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1364	+	}
1365	+	else{
1366	+	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1367	+	}
1368	+
1369	+	info->the_integrator = myNVE;
1370	+	break;
1371	+
1372	+	case NVT_ENS:
1373	+	if (globals->haveZconstraints()){
1374	+	setupZConstraint(info[k]);
1375	+	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1376	+	}
1377	+	else
1378	+	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1379	+
1380	+	myNVT->setTargetTemp(globals->getTargetTemp());
1381	+
1382	+	if (globals->haveTauThermostat())
1383	+	myNVT->setTauThermostat(globals->getTauThermostat());
1384	+	else{
1385	+	sprintf(painCave.errMsg,
1386	+	"SimSetup error: If you use the NVT\n"
1387	+	"    ensemble, you must set tauThermostat.\n");
1388	+	painCave.isFatal = 1;
1389	+	simError();
1390	+	}
1391	+
1392	+	info->the_integrator = myNVT;
1393	+	break;
1394	+
1395	+	case NPTi_ENS:
1396	+	if (globals->haveZconstraints()){
1397	+	setupZConstraint(info[k]);
1398	+	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1399	+	}
1400	+	else
1401	+	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1402	+
1403	+	myNPTi->setTargetTemp(globals->getTargetTemp());
1404	+
1405	+	if (globals->haveTargetPressure())
1406	+	myNPTi->setTargetPressure(globals->getTargetPressure());
1407	+	else{
1408	+	sprintf(painCave.errMsg,
1409	+	"SimSetup error: If you use a constant pressure\n"
1410	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1411	+	painCave.isFatal = 1;
1412	+	simError();
1413	+	}
1414	+
1415	+	if (globals->haveTauThermostat())
1416	+	myNPTi->setTauThermostat(globals->getTauThermostat());
1417	+	else{
1418	+	sprintf(painCave.errMsg,
1419	+	"SimSetup error: If you use an NPT\n"
1420	+	"    ensemble, you must set tauThermostat.\n");
1421	+	painCave.isFatal = 1;
1422	+	simError();
1423	+	}
1424	+
1425	+	if (globals->haveTauBarostat())
1426	+	myNPTi->setTauBarostat(globals->getTauBarostat());
1427	+	else{
1428	+	sprintf(painCave.errMsg,
1429	+	"SimSetup error: If you use an NPT\n"
1430	+	"    ensemble, you must set tauBarostat.\n");
1431	+	painCave.isFatal = 1;
1432	+	simError();
1433	+	}
1434	+
1435	+	info->the_integrator = myNPTi;
1436	+	break;
1437	+
1438	+	case NPTf_ENS:
1439	+	if (globals->haveZconstraints()){
1440	+	setupZConstraint(info[k]);
1441	+	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1442	+	}
1443	+	else
1444	+	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1445	+
1446	+	myNPTf->setTargetTemp(globals->getTargetTemp());
1447	+
1448	+	if (globals->haveTargetPressure())
1449	+	myNPTf->setTargetPressure(globals->getTargetPressure());
1450	+	else{
1451	+	sprintf(painCave.errMsg,
1452	+	"SimSetup error: If you use a constant pressure\n"
1453	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1454	+	painCave.isFatal = 1;
1455	+	simError();
1456	+	}
1457	+
1458	+	if (globals->haveTauThermostat())
1459	+	myNPTf->setTauThermostat(globals->getTauThermostat());
1460	+	else{
1461	+	sprintf(painCave.errMsg,
1462	+	"SimSetup error: If you use an NPT\n"
1463	+	"    ensemble, you must set tauThermostat.\n");
1464	+	painCave.isFatal = 1;
1465	+	simError();
1466	+	}
1467	+
1468	+	if (globals->haveTauBarostat())
1469	+	myNPTf->setTauBarostat(globals->getTauBarostat());
1470	+	else{
1471	+	sprintf(painCave.errMsg,
1472	+	"SimSetup error: If you use an NPT\n"
1473	+	"    ensemble, you must set tauBarostat.\n");
1474	+	painCave.isFatal = 1;
1475	+	simError();
1476	+	}
1477	+
1478	+	info->the_integrator = myNPTf;
1479	+	break;
1480	+
1481	+	case NPTxyz_ENS:
1482	+	if (globals->haveZconstraints()){
1483	+	setupZConstraint(info[k]);
1484	+	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1485	+	}
1486	+	else
1487	+	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1488	+
1489	+	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1490	+
1491	+	if (globals->haveTargetPressure())
1492	+	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1493	+	else{
1494	+	sprintf(painCave.errMsg,
1495	+	"SimSetup error: If you use a constant pressure\n"
1496	+	"    ensemble, you must set targetPressure in the BASS file.\n");
1497	+	painCave.isFatal = 1;
1498	+	simError();
1499	+	}
1500	+
1501	+	if (globals->haveTauThermostat())
1502	+	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1503	+	else{
1504	+	sprintf(painCave.errMsg,
1505	+	"SimSetup error: If you use an NPT\n"
1506	+	"    ensemble, you must set tauThermostat.\n");
1507	+	painCave.isFatal = 1;
1508	+	simError();
1509	+	}
1510	+
1511	+	if (globals->haveTauBarostat())
1512	+	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1513	+	else{
1514	+	sprintf(painCave.errMsg,
1515	+	"SimSetup error: If you use an NPT\n"
1516	+	"    ensemble, you must set tauBarostat.\n");
1517	+	painCave.isFatal = 1;
1518	+	simError();
1519	+	}
1520	+
1521	+	info->the_integrator = myNPTxyz;
1522	+	break;
1523	+
1524	+	default:
1525	+	sprintf(painCave.errMsg,
1526	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1527	+	painCave.isFatal = 1;
1528	+	simError();
1529	+	}
1530	+	}
1531	+	}
1532	+
1533	+	void SimSetup::initFortran(void){
1534	+	info[0].refreshSim();
1535	+
1536	+	if (!strcmp(info[0].mixingRule, "standard")){
1537	+	the_ff->initForceField(LB_MIXING_RULE);
1538	+	}
1539	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1540	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1541	+	}
1542	+	else{
1543	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1544	+	info[0].mixingRule);
1545	+	painCave.isFatal = 1;
1546	+	simError();
1547	+	}
1548	+
1549	+
1550	+	#ifdef IS_MPI
1551	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1552	+	MPIcheckPoint();
1553	+	#endif // is_mpi
1554	+	}
1555	+
1556	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1557	+	int nZConstraints;
1558	+	ZconStamp** zconStamp;
1559	+
1560	+	if (globals->haveZconstraintTime()){
1561	+	//add sample time of z-constraint  into SimInfo's property list
1562	+	DoubleData* zconsTimeProp = new DoubleData();
1563	+	zconsTimeProp->setID(ZCONSTIME_ID);
1564	+	zconsTimeProp->setData(globals->getZconsTime());
1565	+	theInfo.addProperty(zconsTimeProp);
1566	+	}
1567	+	else{
1568	+	sprintf(painCave.errMsg,
1569	+	"ZConstraint error: If you use an ZConstraint\n"
1570	+	" , you must set sample time.\n");
1571	+	painCave.isFatal = 1;
1572	+	simError();
1573	+	}
1574	+
1575	+	//push zconsTol into siminfo, if user does not specify
1576	+	//value for zconsTol, a default value will be used
1577	+	DoubleData* zconsTol = new DoubleData();
1578	+	zconsTol->setID(ZCONSTOL_ID);
1579	+	if (globals->haveZconsTol()){
1580	+	zconsTol->setData(globals->getZconsTol());
1581	+	}
1582	+	else{
1583	+	double defaultZConsTol = 0.01;
1584	+	sprintf(painCave.errMsg,
1585	+	"ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n"
1586	+	" , default value %f is used.\n",
1587	+	defaultZConsTol);
1588	+	painCave.isFatal = 0;
1589	+	simError();
1590	+
1591	+	zconsTol->setData(defaultZConsTol);
1592	+	}
1593	+	theInfo.addProperty(zconsTol);
1594	+
1595	+	//set Force Subtraction Policy
1596	+	StringData* zconsForcePolicy = new StringData();
1597	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1598	+
1599	+	if (globals->haveZconsForcePolicy()){
1600	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1601	+	}
1602	+	else{
1603	+	sprintf(painCave.errMsg,
1604	+	"ZConstraint Warning: User does not set force Subtraction policy, "
1605	+	"PolicyByMass is used\n");
1606	+	painCave.isFatal = 0;
1607	+	simError();
1608	+	zconsForcePolicy->setData("BYMASS");
1609	+	}
1610	+
1611	+	theInfo.addProperty(zconsForcePolicy);
1612	+
1613	+	//Determine the name of ouput file and add it into SimInfo's property list
1614	+	//Be careful, do not use inFileName, since it is a pointer which
1615	+	//point to a string at master node, and slave nodes do not contain that string
1616	+
1617	+	string zconsOutput(theInfo.finalName);
1618	+
1619	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1620	+
1621	+	StringData* zconsFilename = new StringData();
1622	+	zconsFilename->setID(ZCONSFILENAME_ID);
1623	+	zconsFilename->setData(zconsOutput);
1624	+
1625	+	theInfo.addProperty(zconsFilename);
1626	+
1627	+	//setup index, pos and other parameters of z-constraint molecules
1628	+	nZConstraints = globals->getNzConstraints();
1629	+	theInfo.nZconstraints = nZConstraints;
1630	+
1631	+	zconStamp = globals->getZconStamp();
1632	+	ZConsParaItem tempParaItem;
1633	+
1634	+	ZConsParaData* zconsParaData = new ZConsParaData();
1635	+	zconsParaData->setID(ZCONSPARADATA_ID);
1636	+
1637	+	for (int i = 0; i < nZConstraints; i++){
1638	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1639	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1640	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1641	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1642	+
1643	+	zconsParaData->addItem(tempParaItem);
1644	+	}
1645	+
1646	+	//check the uniqueness of index
1647	+	if(!zconsParaData->isIndexUnique()){
1648	+	sprintf(painCave.errMsg,
1649	+	"ZConstraint Error: molIndex is not unique\n");
1650	+	painCave.isFatal = 1;
1651	+	simError();
1652	+	}
1653	+
1654	+	//sort the parameters by index of molecules
1655	+	zconsParaData->sortByIndex();
1656	+
1657	+	//push data into siminfo, therefore, we can retrieve later
1658	+	theInfo.addProperty(zconsParaData);
1659	+	}

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