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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 572 by mmeineke, Wed Jul 2 21:26:55 2003 UTC vs.
Revision 1032 by tim, Fri Feb 6 19:05:07 2004 UTC

#	Line 1 | Line 1
1	<	#include <cstdlib>
1	>	#include <algorithm>
2	>	#include <stdlib.h>
3		#include <iostream>
4	<	#include <cmath>
5	<
4	>	#include <math.h>
5	>	#include <string>
6	>	#include <sprng.h>
7		#include "SimSetup.hpp"
8	+	#include "ReadWrite.hpp"
9		#include "parse_me.h"
10		#include "Integrator.hpp"
11		#include "simError.h"
12	+	#include "ConjugateMinimizer.hpp"
13
14		#ifdef IS_MPI
15		#include "mpiBASS.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 NPT_ENS 2
21	>	#define NVE_ENS        0
22	>	#define NVT_ENS        1
23	>	#define NPTi_ENS       2
24	>	#define NPTf_ENS       3
25	>	#define NPTxyz_ENS     4
26
21	–	#define FF_DUFF 0
22	–	#define FF_LJ   1
27
28	+	#define FF_DUFF  0
29	+	#define FF_LJ    1
30	+	#define FF_EAM   2
31	+	#define FF_H2O 3
32
33	+	using namespace std;
34	+
35	+	/**
36	+	* Check whether dividend is divisble by divisor or not
37	+	*/
38	+	bool isDivisible(double dividend, double divisor){
39	+	double tolerance = 0.000001;
40	+	double quotient;
41	+	double diff;
42	+	int intQuotient;
43	+
44	+	quotient = dividend / divisor;
45	+
46	+	if (quotient < 0)
47	+	quotient = -quotient;
48	+
49	+	intQuotient = int (quotient + tolerance);
50	+
51	+	diff = fabs(fabs(dividend) - intQuotient  * fabs(divisor));
52	+
53	+	if (diff <= tolerance)
54	+	return true;
55	+	else
56	+	return false;
57	+	}
58	+
59		SimSetup::SimSetup(){
60	+
61	+	initSuspend = false;
62	+	isInfoArray = 0;
63	+	nInfo = 1;
64	+
65		stamps = new MakeStamps();
66		globals = new Globals();
67	<
67	>
68	>
69		#ifdef IS_MPI
70	<	strcpy( checkPointMsg, "SimSetup creation successful" );
70	>	strcpy(checkPointMsg, "SimSetup creation successful");
71		MPIcheckPoint();
72		#endif // IS_MPI
73		}
#	Line 37 | Line 77 | void SimSetup::parseFile( char* fileName ){
77		delete globals;
78		}
79
80	<	void SimSetup::parseFile( char* fileName ){
80	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
81	>	info = the_info;
82	>	nInfo = theNinfo;
83	>	isInfoArray = 1;
84	>	initSuspend = true;
85	>	}
86
87	+
88	+	void SimSetup::parseFile(char* fileName){
89		#ifdef IS_MPI
90	<	if( worldRank == 0 ){
90	>	if (worldRank == 0){
91		#endif // is_mpi
92	<
92	>
93		inFileName = fileName;
94	<	set_interface_stamps( stamps, globals );
95	<
94	>	set_interface_stamps(stamps, globals);
95	>
96		#ifdef IS_MPI
97		mpiEventInit();
98		#endif
99
100	<	yacc_BASS( fileName );
100	>	yacc_BASS(fileName);
101
102		#ifdef IS_MPI
103		throwMPIEvent(NULL);
104		}
105	<	else receiveParse();
105	>	else{
106	>	receiveParse();
107	>	}
108		#endif
109
110		}
111
112		#ifdef IS_MPI
113		void SimSetup::receiveParse(void){
114	<
115	<	set_interface_stamps( stamps, globals );
116	<	mpiEventInit();
117	<	MPIcheckPoint();
69	<	mpiEventLoop();
70	<
114	>	set_interface_stamps(stamps, globals);
115	>	mpiEventInit();
116	>	MPIcheckPoint();
117	>	mpiEventLoop();
118		}
119
120		#endif // is_mpi
121
122	<	void SimSetup::createSim( void ){
122	>	void SimSetup::createSim(void){
123
124	<	MakeStamps *the_stamps;
78	<	Globals* the_globals;
79	<	int i, j, k, globalAtomIndex;
80	<
81	<	int ensembleCase;
82	<	int ffCase;
83	<
84	<	ensembleCase = -1;
85	<	ffCase = -1;
124	>	// gather all of the information from the Bass file
125
126	<	// get the stamps and globals;
88	<	the_stamps = stamps;
89	<	the_globals = globals;
126	>	gatherInfo();
127
128	<	// set the easy ones first
92	<	simnfo->target_temp = the_globals->getTargetTemp();
93	<	simnfo->dt = the_globals->getDt();
94	<	simnfo->run_time = the_globals->getRunTime();
128	>	// creation of complex system objects
129
130	<	// get the ones we know are there, yet still may need some work.
97	<	n_components = the_globals->getNComponents();
98	<	strcpy( force_field, the_globals->getForceField() );
130	>	sysObjectsCreation();
131
132	<	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
101	<	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
102	<	else{
103	<	sprintf( painCave.errMsg,
104	<	"SimSetup Error. Unrecognized force field -> %s\n",
105	<	force_field );
106	<	painCave.isFatal = 1;
107	<	simError();
108	<	}
132	>	// check on the post processing info
133
134	<	// get the ensemble:
111	<	strcpy( ensemble, the_globals->getEnsemble() );
134	>	finalInfoCheck();
135
136	<	if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
137	<	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
138	<	else if( !strcasecmp( ensemble, "NPT" )) ensembleCase = NPT_ENS;
139	<	else{
140	<	sprintf( painCave.errMsg,
141	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
142	<	"reverting to NVE for this simulation.\n",
120	<	ensemble );
121	<	painCave.isFatal = 0;
122	<	simError();
123	<	strcpy( ensemble, "NVE" );
124	<	ensembleCase = NVE_ENS;
136	>	// initialize the system coordinates
137	>
138	>	if ( !initSuspend ){
139	>	initSystemCoords();
140	>
141	>	if( !(globals->getUseInitTime()) )
142	>	info[0].currentTime = 0.0;
143		}
126	–	strcpy( simnfo->ensemble, ensemble );
144
145	+	// make the output filenames
146
147	<	//   if( !strcasecmp( ensemble, "NPT" ) ) {
130	<	//     the_extendedsystem = new ExtendedSystem( simnfo );
131	<	//     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
132	<	//     if (the_globals->haveTargetPressure())
133	<	//       the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
134	<	//     else {
135	<	//       sprintf( painCave.errMsg,
136	<	//                "SimSetup error: If you use the constant pressure\n"
137	<	//                "    ensemble, you must set targetPressure.\n"
138	<	//                "    This was found in the BASS file.\n");
139	<	//       painCave.isFatal = 1;
140	<	//       simError();
141	<	//     }
147	>	makeOutNames();
148
149	<	//     if (the_globals->haveTauThermostat())
150	<	//       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
151	<	//     else if (the_globals->haveQmass())
152	<	//       the_extendedsystem->setQmass(the_globals->getQmass());
153	<	//     else {
154	<	//       sprintf( painCave.errMsg,
155	<	//                "SimSetup error: If you use one of the constant temperature\n"
156	<	//                "    ensembles, you must set either tauThermostat or qMass.\n"
157	<	//                "    Neither of these was found in the BASS file.\n");
158	<	//       painCave.isFatal = 1;
153	<	//       simError();
154	<	//     }
149	>	if (globals->haveMinimizer())
150	>	// make minimizer
151	>	makeMinimizer();
152	>	else
153	>	// make the integrator
154	>	makeIntegrator();
155	>
156	>	#ifdef IS_MPI
157	>	mpiSim->mpiRefresh();
158	>	#endif
159
160	<	//     if (the_globals->haveTauBarostat())
157	<	//       the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
158	<	//     else {
159	<	//       sprintf( painCave.errMsg,
160	<	//                "SimSetup error: If you use the constant pressure\n"
161	<	//                "    ensemble, you must set tauBarostat.\n"
162	<	//                "    This was found in the BASS file.\n");
163	<	//       painCave.isFatal = 1;
164	<	//       simError();
165	<	//     }
160	>	// initialize the Fortran
161
162	<	//   } else if ( !strcasecmp( ensemble, "NVT") ) {
163	<	//     the_extendedsystem = new ExtendedSystem( simnfo );
169	<	//     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
162	>	initFortran();
163	>	}
164
171	–	//     if (the_globals->haveTauThermostat())
172	–	//       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
173	–	//     else if (the_globals->haveQmass())
174	–	//       the_extendedsystem->setQmass(the_globals->getQmass());
175	–	//     else {
176	–	//       sprintf( painCave.errMsg,
177	–	//                "SimSetup error: If you use one of the constant temperature\n"
178	–	//                "    ensembles, you must set either tauThermostat or qMass.\n"
179	–	//                "    Neither of these was found in the BASS file.\n");
180	–	//       painCave.isFatal = 1;
181	–	//       simError();
182	–	//     }
165
166	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
167	<	simnfo->usePBC = the_globals->getPBC();
168	<
169	<	int usesDipoles = 0;
170	<	switch( ffCase ){
166	>	void SimSetup::makeMolecules(void){
167	>	int k;
168	>	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
169	>	molInit molInfo;
170	>	DirectionalAtom* dAtom;
171	>	LinkedAssign* extras;
172	>	LinkedAssign* current_extra;
173	>	AtomStamp* currentAtom;
174	>	BondStamp* currentBond;
175	>	BendStamp* currentBend;
176	>	TorsionStamp* currentTorsion;
177
178	<	case FF_DUFF:
179	<	the_ff = new DUFF();
180	<	usesDipoles = 1;
193	<	break;
178	>	bond_pair* theBonds;
179	>	bend_set* theBends;
180	>	torsion_set* theTorsions;
181
182	<	case FF_LJ:
196	<	the_ff = new LJFF();
197	<	break;
182	>	//init the forceField paramters
183
184	<	default:
200	<	sprintf( painCave.errMsg,
201	<	"SimSetup Error. Unrecognized force field in case statement.\n");
202	<	painCave.isFatal = 1;
203	<	simError();
204	<	}
184	>	the_ff->readParams();
185
206	–	#ifdef IS_MPI
207	–	strcpy( checkPointMsg, "ForceField creation successful" );
208	–	MPIcheckPoint();
209	–	#endif // is_mpi
186
187	<	// get the components and calculate the tot_nMol and indvidual n_mol
212	<	the_components = the_globals->getComponents();
213	<	components_nmol = new int[n_components];
214	<	comp_stamps = new MoleculeStamp*[n_components];
187	>	// init the atoms
188
189	<	if( !the_globals->haveNMol() ){
190	<	// we don't have the total number of molecules, so we assume it is
191	<	// given in each component
189	>	double phi, theta, psi;
190	>	double sux, suy, suz;
191	>	double Axx, Axy, Axz, Ayx, Ayy, Ayz, Azx, Azy, Azz;
192	>	double ux, uy, uz, u, uSqr;
193
194	<	tot_nmol = 0;
195	<	for( i=0; i<n_components; i++ ){
194	>	for (k = 0; k < nInfo; k++){
195	>	the_ff->setSimInfo(&(info[k]));
196
197	<	if( !the_components[i]->haveNMol() ){
198	<	// we have a problem
199	<	sprintf( painCave.errMsg,
200	<	"SimSetup Error. No global NMol or component NMol"
201	<	" given. Cannot calculate the number of atoms.\n" );
202	<	painCave.isFatal = 1;
203	<	simError();
204	<	}
197	>	atomOffset = 0;
198	>	excludeOffset = 0;
199	>	for (i = 0; i < info[k].n_mol; i++){
200	>	stampID = info[k].molecules[i].getStampID();
201	>
202	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
203	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
204	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
205	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
206	>	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
207	>
208	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
209	>	molInfo.myExcludes = &(info[k].excludes[excludeOffset]);
210	>	molInfo.myBonds = new Bond * [molInfo.nBonds];
211	>	molInfo.myBends = new Bend * [molInfo.nBends];
212	>	molInfo.myTorsions = new Torsion * [molInfo.nTorsions];
213	>
214	>	theBonds = new bond_pair[molInfo.nBonds];
215	>	theBends = new bend_set[molInfo.nBends];
216	>	theTorsions = new torsion_set[molInfo.nTorsions];
217
218	<	tot_nmol += the_components[i]->getNMol();
233	<	components_nmol[i] = the_components[i]->getNMol();
234	<	}
235	<	}
236	<	else{
237	<	sprintf( painCave.errMsg,
238	<	"SimSetup error.\n"
239	<	"\tSorry, the ability to specify total"
240	<	" nMols and then give molfractions in the components\n"
241	<	"\tis not currently supported."
242	<	" Please give nMol in the components.\n" );
243	<	painCave.isFatal = 1;
244	<	simError();
245	<
246	<
247	<	//     tot_nmol = the_globals->getNMol();
248	<
249	<	//   //we have the total number of molecules, now we check for molfractions
250	<	//     for( i=0; i<n_components; i++ ){
251	<
252	<	//       if( !the_components[i]->haveMolFraction() ){
253	<
254	<	//  if( !the_components[i]->haveNMol() ){
255	<	//    //we have a problem
256	<	//    std::cerr << "SimSetup error. Neither molFraction nor "
257	<	//              << " nMol was given in component
258	<
259	<	}
218	>	// make the Atoms
219
220	<	#ifdef IS_MPI
221	<	strcpy( checkPointMsg, "Have the number of components" );
222	<	MPIcheckPoint();
223	<	#endif // is_mpi
220	>	for (j = 0; j < molInfo.nAtoms; j++){
221	>	currentAtom = comp_stamps[stampID]->getAtom(j);
222	>	if (currentAtom->haveOrientation()){
223	>	dAtom = new DirectionalAtom((j + atomOffset),
224	>	info[k].getConfiguration());
225	>	info[k].n_oriented++;
226	>	molInfo.myAtoms[j] = dAtom;
227
228	<	// make an array of molecule stamps that match the components used.
229	<	// also extract the used stamps out into a separate linked list
228	>	// Directional Atoms have standard unit vectors which are oriented
229	>	// in space using the three Euler angles.  We assume the standard
230	>	// unit vector was originally along the z axis below.
231
232	<	simnfo->nComponents = n_components;
233	<	simnfo->componentsNmol = components_nmol;
234	<	simnfo->compStamps = comp_stamps;
235	<	simnfo->headStamp = new LinkedMolStamp();
236	<
237	<	char* id;
238	<	LinkedMolStamp* headStamp = simnfo->headStamp;
239	<	LinkedMolStamp* currentStamp = NULL;
240	<	for( i=0; i<n_components; i++ ){
232	>	phi = currentAtom->getEulerPhi() * M_PI / 180.0;
233	>	theta = currentAtom->getEulerTheta() * M_PI / 180.0;
234	>	psi = currentAtom->getEulerPsi()* M_PI / 180.0;
235	>
236	>	Axx = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi));
237	>	Axy = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi));
238	>	Axz = sin(theta) * sin(psi);
239	>
240	>	Ayx = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi));
241	>	Ayy = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi));
242	>	Ayz = sin(theta) * cos(psi);
243	>
244	>	Azx = sin(phi) * sin(theta);
245	>	Azy = -cos(phi) * sin(theta);
246	>	Azz = cos(theta);
247
248	<	id = the_components[i]->getType();
249	<	comp_stamps[i] = NULL;
250	<
282	<	// check to make sure the component isn't already in the list
248	>	sux = 0.0;
249	>	suy = 0.0;
250	>	suz = 1.0;
251
252	<	comp_stamps[i] = headStamp->match( id );
253	<	if( comp_stamps[i] == NULL ){
254	<
287	<	// extract the component from the list;
288	<
289	<	currentStamp = the_stamps->extractMolStamp( id );
290	<	if( currentStamp == NULL ){
291	<	sprintf( painCave.errMsg,
292	<	"SimSetup error: Component \"%s\" was not found in the "
293	<	"list of declared molecules\n",
294	<	id );
295	<	painCave.isFatal = 1;
296	<	simError();
297	<	}
298	<
299	<	headStamp->add( currentStamp );
300	<	comp_stamps[i] = headStamp->match( id );
301	<	}
302	<	}
252	>	ux = (Axx * sux) + (Ayx * suy) + (Azx * suz);
253	>	uy = (Axy * sux) + (Ayy * suy) + (Azy * suz);
254	>	uz = (Axz * sux) + (Ayz * suy) + (Azz * suz);
255
256	<	#ifdef IS_MPI
305	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
306	<	MPIcheckPoint();
307	<	#endif // is_mpi
308	<
256	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
257
258	+	u = sqrt(uSqr);
259	+	ux = ux / u;
260	+	uy = uy / u;
261	+	uz = uz / u;
262
263	+	dAtom->setSUx(ux);
264	+	dAtom->setSUy(uy);
265	+	dAtom->setSUz(uz);
266	+	}
267	+	else{
268	+	molInfo.myAtoms[j] = new GeneralAtom((j + atomOffset),
269	+	info[k].getConfiguration());
270	+	}
271	+	molInfo.myAtoms[j]->setType(currentAtom->getType());
272
312	–	// caclulate the number of atoms, bonds, bends and torsions
313	–
314	–	tot_atoms = 0;
315	–	tot_bonds = 0;
316	–	tot_bends = 0;
317	–	tot_torsions = 0;
318	–	for( i=0; i<n_components; i++ ){
319	–
320	–	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
321	–	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
322	–	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
323	–	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
324	–	}
325	–
326	–	tot_SRI = tot_bonds + tot_bends + tot_torsions;
327	–
328	–	simnfo->n_atoms = tot_atoms;
329	–	simnfo->n_bonds = tot_bonds;
330	–	simnfo->n_bends = tot_bends;
331	–	simnfo->n_torsions = tot_torsions;
332	–	simnfo->n_SRI = tot_SRI;
333	–	simnfo->n_mol = tot_nmol;
334	–
335	–	simnfo->molMembershipArray = new int[tot_atoms];
336	–
273		#ifdef IS_MPI
274
275	<	// divide the molecules among processors here.
340	<
341	<	mpiSim = new mpiSimulation( simnfo );
342	<
343	<	globalIndex = mpiSim->divideLabor();
275	>	molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
276
277	<	// set up the local variables
278	<
347	<	int localMol, allMol;
348	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
277	>	#endif // is_mpi
278	>	}
279
280	<	int* mol2proc = mpiSim->getMolToProcMap();
281	<	int* molCompType = mpiSim->getMolComponentType();
282	<
283	<	allMol = 0;
284	<	localMol = 0;
355	<	local_atoms = 0;
356	<	local_bonds = 0;
357	<	local_bends = 0;
358	<	local_torsions = 0;
359	<	globalAtomIndex = 0;
280	>	// make the bonds
281	>	for (j = 0; j < molInfo.nBonds; j++){
282	>	currentBond = comp_stamps[stampID]->getBond(j);
283	>	theBonds[j].a = currentBond->getA() + atomOffset;
284	>	theBonds[j].b = currentBond->getB() + atomOffset;
285
286	+	exI = theBonds[j].a;
287	+	exJ = theBonds[j].b;
288
289	<	for( i=0; i<n_components; i++ ){
289	>	// exclude_I must always be the smaller of the pair
290	>	if (exI > exJ){
291	>	tempEx = exI;
292	>	exI = exJ;
293	>	exJ = tempEx;
294	>	}
295	>	#ifdef IS_MPI
296	>	tempEx = exI;
297	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
298	>	tempEx = exJ;
299	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
300
301	<	for( j=0; j<components_nmol[i]; j++ ){
302	<
303	<	if( mol2proc[allMol] == worldRank ){
304	<
305	<	local_atoms +=    comp_stamps[i]->getNAtoms();
369	<	local_bonds +=    comp_stamps[i]->getNBonds();
370	<	local_bends +=    comp_stamps[i]->getNBends();
371	<	local_torsions += comp_stamps[i]->getNTorsions();
372	<	localMol++;
373	<	}
374	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
375	<	simnfo->molMembershipArray[globalAtomIndex] = allMol;
376	<	globalAtomIndex++;
301	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
302	>	#else  // isn't MPI
303	>
304	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
305	>	#endif  //is_mpi
306		}
307	+	excludeOffset += molInfo.nBonds;
308
309	<	allMol++;
310	<	}
311	<	}
312	<	local_SRI = local_bonds + local_bends + local_torsions;
313	<
314	<	simnfo->n_atoms = mpiSim->getMyNlocal();
385	<
386	<	if( local_atoms != simnfo->n_atoms ){
387	<	sprintf( painCave.errMsg,
388	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
389	<	" localAtom (%d) are not equal.\n",
390	<	simnfo->n_atoms,
391	<	local_atoms );
392	<	painCave.isFatal = 1;
393	<	simError();
394	<	}
309	>	//make the bends
310	>	for (j = 0; j < molInfo.nBends; j++){
311	>	currentBend = comp_stamps[stampID]->getBend(j);
312	>	theBends[j].a = currentBend->getA() + atomOffset;
313	>	theBends[j].b = currentBend->getB() + atomOffset;
314	>	theBends[j].c = currentBend->getC() + atomOffset;
315
316	<	simnfo->n_bonds = local_bonds;
317	<	simnfo->n_bends = local_bends;
318	<	simnfo->n_torsions = local_torsions;
399	<	simnfo->n_SRI = local_SRI;
400	<	simnfo->n_mol = localMol;
316	>	if (currentBend->haveExtras()){
317	>	extras = currentBend->getExtras();
318	>	current_extra = extras;
319
320	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
321	<	MPIcheckPoint();
322	<
323	<
324	<	#endif // is_mpi
325	<
326	<
409	<	// create the atom and short range interaction arrays
410	<
411	<	Atom::createArrays(simnfo->n_atoms);
412	<	the_atoms = new Atom*[simnfo->n_atoms];
413	<	the_molecules = new Molecule[simnfo->n_mol];
414	<	int molIndex;
415	<
416	<	// initialize the molecule's stampID's
320	>	while (current_extra != NULL){
321	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
322	>	switch (current_extra->getType()){
323	>	case 0:
324	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
325	>	theBends[j].isGhost = 1;
326	>	break;
327
328	+	case 1:
329	+	theBends[j].ghost = (int) current_extra->getDouble() +
330	+	atomOffset;
331	+	theBends[j].isGhost = 1;
332	+	break;
333	+
334	+	default:
335	+	sprintf(painCave.errMsg,
336	+	"SimSetup Error: ghostVectorSource was neither a "
337	+	"double nor an int.\n"
338	+	"-->Bend[%d] in %s\n",
339	+	j, comp_stamps[stampID]->getID());
340	+	painCave.isFatal = 1;
341	+	simError();
342	+	}
343	+	}
344	+	else{
345	+	sprintf(painCave.errMsg,
346	+	"SimSetup Error: unhandled bend assignment:\n"
347	+	"    -->%s in Bend[%d] in %s\n",
348	+	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
349	+	painCave.isFatal = 1;
350	+	simError();
351	+	}
352	+
353	+	current_extra = current_extra->getNext();
354	+	}
355	+	}
356	+
357	+	if (!theBends[j].isGhost){
358	+	exI = theBends[j].a;
359	+	exJ = theBends[j].c;
360	+	}
361	+	else{
362	+	exI = theBends[j].a;
363	+	exJ = theBends[j].b;
364	+	}
365	+
366	+	// exclude_I must always be the smaller of the pair
367	+	if (exI > exJ){
368	+	tempEx = exI;
369	+	exI = exJ;
370	+	exJ = tempEx;
371	+	}
372		#ifdef IS_MPI
373	<
373	>	tempEx = exI;
374	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
375	>	tempEx = exJ;
376	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
377
378	<	molIndex = 0;
379	<	for(i=0; i<mpiSim->getTotNmol(); i++){
380	<
381	<	if(mol2proc[i] == worldRank ){
382	<	the_molecules[molIndex].setStampID( molCompType[i] );
383	<	the_molecules[molIndex].setMyIndex( molIndex );
427	<	the_molecules[molIndex].setGlobalIndex( i );
428	<	molIndex++;
429	<	}
430	<	}
378	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
379	>	#else  // isn't MPI
380	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
381	>	#endif  //is_mpi
382	>	}
383	>	excludeOffset += molInfo.nBends;
384
385	<	#else // is_mpi
386	<
387	<	molIndex = 0;
388	<	globalAtomIndex = 0;
389	<	for(i=0; i<n_components; i++){
390	<	for(j=0; j<components_nmol[i]; j++ ){
391	<	the_molecules[molIndex].setStampID( i );
392	<	the_molecules[molIndex].setMyIndex( molIndex );
393	<	the_molecules[molIndex].setGlobalIndex( molIndex );
394	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
395	<	simnfo->molMembershipArray[globalAtomIndex] = molIndex;
396	<	globalAtomIndex++;
385	>	for (j = 0; j < molInfo.nTorsions; j++){
386	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
387	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
388	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
389	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
390	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
391	>
392	>	exI = theTorsions[j].a;
393	>	exJ = theTorsions[j].d;
394	>
395	>	// exclude_I must always be the smaller of the pair
396	>	if (exI > exJ){
397	>	tempEx = exI;
398	>	exI = exJ;
399	>	exJ = tempEx;
400	>	}
401	>	#ifdef IS_MPI
402	>	tempEx = exI;
403	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
404	>	tempEx = exJ;
405	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
406	>
407	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
408	>	#else  // isn't MPI
409	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
410	>	#endif  //is_mpi
411		}
412	<	molIndex++;
446	<	}
447	<	}
448	<
412	>	excludeOffset += molInfo.nTorsions;
413
450	–	#endif // is_mpi
414
415	+	// send the arrays off to the forceField for init.
416
417	<	if( simnfo->n_SRI ){
418	<
419	<	Exclude::createArray(simnfo->n_SRI);
420	<	the_excludes = new Exclude*[simnfo->n_SRI];
421	<	for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
422	<	simnfo->globalExcludes = new int;
423	<	simnfo->n_exclude = simnfo->n_SRI;
417	>	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
418	>	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
419	>	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
420	>	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
421	>	theTorsions);
422	>
423	>
424	>	info[k].molecules[i].initialize(molInfo);
425	>
426	>
427	>	atomOffset += molInfo.nAtoms;
428	>	delete[] theBonds;
429	>	delete[] theBends;
430	>	delete[] theTorsions;
431	>	}
432		}
461	–	else{
462	–
463	–	Exclude::createArray( 1 );
464	–	the_excludes = new Exclude*;
465	–	the_excludes[0] = new Exclude(0);
466	–	the_excludes[0]->setPair( 0,0 );
467	–	simnfo->globalExcludes = new int;
468	–	simnfo->globalExcludes[0] = 0;
469	–	simnfo->n_exclude = 0;
470	–	}
433
434	<	// set the arrays into the SimInfo object
434	>	#ifdef IS_MPI
435	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
436	>	MPIcheckPoint();
437	>	#endif // is_mpi
438
439	<	simnfo->atoms = the_atoms;
475	<	simnfo->molecules = the_molecules;
476	<	simnfo->nGlobalExcludes = 0;
477	<	simnfo->excludes = the_excludes;
439	>	// clean up the forcefield
440
441	+	the_ff->calcRcut();
442	+	the_ff->cleanMe();
443	+	}
444
445	<	// get some of the tricky things that may still be in the globals
445	>	void SimSetup::initFromBass(void){
446	>	int i, j, k;
447	>	int n_cells;
448	>	double cellx, celly, cellz;
449	>	double temp1, temp2, temp3;
450	>	int n_per_extra;
451	>	int n_extra;
452	>	int have_extra, done;
453
454	<	double boxVector[3];
455	<	if( the_globals->haveBox() ){
456	<	boxVector[0] = the_globals->getBox();
457	<	boxVector[1] = the_globals->getBox();
486	<	boxVector[2] = the_globals->getBox();
487	<
488	<	simnfo->setBox( boxVector );
489	<	}
490	<	else if( the_globals->haveDensity() ){
454	>	double vel[3];
455	>	vel[0] = 0.0;
456	>	vel[1] = 0.0;
457	>	vel[2] = 0.0;
458
459	<	double vol;
460	<	vol = (double)tot_nmol / the_globals->getDensity();
461	<	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
495	<	boxVector[1] = boxVector[0];
496	<	boxVector[2] = boxVector[0];
459	>	temp1 = (double) tot_nmol / 4.0;
460	>	temp2 = pow(temp1, (1.0 / 3.0));
461	>	temp3 = ceil(temp2);
462
463	<	simnfo->setBox( boxVector );
464	<	}
465	<	else{
466	<	if( !the_globals->haveBoxX() ){
502	<	sprintf( painCave.errMsg,
503	<	"SimSetup error, no periodic BoxX size given.\n" );
504	<	painCave.isFatal = 1;
505	<	simError();
506	<	}
507	<	boxVector[0] = the_globals->getBoxX();
463	>	have_extra = 0;
464	>	if (temp2 < temp3){
465	>	// we have a non-complete lattice
466	>	have_extra = 1;
467
468	<	if( !the_globals->haveBoxY() ){
469	<	sprintf( painCave.errMsg,
470	<	"SimSetup error, no periodic BoxY size given.\n" );
471	<	painCave.isFatal = 1;
472	<	simError();
473	<	}
474	<	boxVector[1] = the_globals->getBoxY();
468	>	n_cells = (int) temp3 - 1;
469	>	cellx = info[0].boxL[0] / temp3;
470	>	celly = info[0].boxL[1] / temp3;
471	>	cellz = info[0].boxL[2] / temp3;
472	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
473	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
474	>	n_per_extra = (int) ceil(temp1);
475
476	<	if( !the_globals->haveBoxZ() ){
477	<	sprintf( painCave.errMsg,
478	<	"SimSetup error, no periodic BoxZ size given.\n" );
476	>	if (n_per_extra > 4){
477	>	sprintf(painCave.errMsg,
478	>	"SimSetup error. There has been an error in constructing"
479	>	" the non-complete lattice.\n");
480		painCave.isFatal = 1;
481		simError();
482		}
523	–	boxVector[2] = the_globals->getBoxZ();
524	–
525	–	simnfo->setBox( boxVector );
483		}
484	+	else{
485	+	n_cells = (int) temp3;
486	+	cellx = info[0].boxL[0] / temp3;
487	+	celly = info[0].boxL[1] / temp3;
488	+	cellz = info[0].boxL[2] / temp3;
489	+	}
490
491	<	#ifdef IS_MPI
492	<	strcpy( checkPointMsg, "Box size set up" );
493	<	MPIcheckPoint();
494	<	#endif // is_mpi
491	>	current_mol = 0;
492	>	current_comp_mol = 0;
493	>	current_comp = 0;
494	>	current_atom_ndx = 0;
495
496	+	for (i = 0; i < n_cells ; i++){
497	+	for (j = 0; j < n_cells; j++){
498	+	for (k = 0; k < n_cells; k++){
499	+	makeElement(i * cellx, j * celly, k * cellz);
500
501	<	// initialize the arrays
501	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
502
503	<	the_ff->setSimInfo( simnfo );
503	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
504
505	<	makeMolecules();
506	<	simnfo->identArray = new int[simnfo->n_atoms];
507	<	for(i=0; i<simnfo->n_atoms; i++){
541	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
505	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
506	>	}
507	>	}
508		}
509	<
510	<	if (the_globals->getUseRF() ) {
511	<	simnfo->useReactionField = 1;
546	<
547	<	if( !the_globals->haveECR() ){
548	<	sprintf( painCave.errMsg,
549	<	"SimSetup Warning: using default value of 1/2 the smallest "
550	<	"box length for the electrostaticCutoffRadius.\n"
551	<	"I hope you have a very fast processor!\n");
552	<	painCave.isFatal = 0;
553	<	simError();
554	<	double smallest;
555	<	smallest = simnfo->boxLx;
556	<	if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
557	<	if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
558	<	simnfo->ecr = 0.5 * smallest;
559	<	} else {
560	<	simnfo->ecr        = the_globals->getECR();
561	<	}
509	>
510	>	if (have_extra){
511	>	done = 0;
512
513	<	if( !the_globals->haveEST() ){
514	<	sprintf( painCave.errMsg,
515	<	"SimSetup Warning: using default value of 0.05 * the "
516	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
517	<	);
518	<	painCave.isFatal = 0;
519	<	simError();
520	<	simnfo->est = 0.05 * simnfo->ecr;
521	<	} else {
522	<	simnfo->est        = the_globals->getEST();
513	>	int start_ndx;
514	>	for (i = 0; i < (n_cells + 1) && !done; i++){
515	>	for (j = 0; j < (n_cells + 1) && !done; j++){
516	>	if (i < n_cells){
517	>	if (j < n_cells){
518	>	start_ndx = n_cells;
519	>	}
520	>	else
521	>	start_ndx = 0;
522	>	}
523	>	else
524	>	start_ndx = 0;
525	>
526	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
527	>	makeElement(i * cellx, j * celly, k * cellz);
528	>	done = (current_mol >= tot_nmol);
529	>
530	>	if (!done && n_per_extra > 1){
531	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
532	>	k * cellz);
533	>	done = (current_mol >= tot_nmol);
534	>	}
535	>
536	>	if (!done && n_per_extra > 2){
537	>	makeElement(i * cellx, j * celly + 0.5 * celly,
538	>	k * cellz + 0.5 * cellz);
539	>	done = (current_mol >= tot_nmol);
540	>	}
541	>
542	>	if (!done && n_per_extra > 3){
543	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
544	>	k * cellz + 0.5 * cellz);
545	>	done = (current_mol >= tot_nmol);
546	>	}
547	>	}
548	>	}
549		}
550	<
551	<	if(!the_globals->haveDielectric() ){
552	<	sprintf( painCave.errMsg,
553	<	"SimSetup Error: You are trying to use Reaction Field without"
554	<	"setting a dielectric constant!\n"
555	<	);
550	>	}
551	>
552	>	for (i = 0; i < info[0].n_atoms; i++){
553	>	info[0].atoms[i]->setVel(vel);
554	>	}
555	>	}
556	>
557	>	void SimSetup::makeElement(double x, double y, double z){
558	>	int k;
559	>	AtomStamp* current_atom;
560	>	DirectionalAtom* dAtom;
561	>	double rotMat[3][3];
562	>	double pos[3];
563	>
564	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
565	>	current_atom = comp_stamps[current_comp]->getAtom(k);
566	>	if (!current_atom->havePosition()){
567	>	sprintf(painCave.errMsg,
568	>	"SimSetup:initFromBass error.\n"
569	>	"\tComponent %s, atom %s does not have a position specified.\n"
570	>	"\tThe initialization routine is unable to give a start"
571	>	" position.\n",
572	>	comp_stamps[current_comp]->getID(), current_atom->getType());
573		painCave.isFatal = 1;
574		simError();
575		}
576	<	simnfo->dielectric = the_globals->getDielectric();
577	<	} else {
578	<	if (usesDipoles) {
579	<
580	<	if( !the_globals->haveECR() ){
581	<	sprintf( painCave.errMsg,
582	<	"SimSetup Warning: using default value of 1/2 the smallest "
583	<	"box length for the electrostaticCutoffRadius.\n"
584	<	"I hope you have a very fast processor!\n");
585	<	painCave.isFatal = 0;
586	<	simError();
587	<	double smallest;
588	<	smallest = simnfo->boxLx;
589	<	if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
590	<	if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
591	<	simnfo->ecr = 0.5 * smallest;
592	<	} else {
593	<	simnfo->ecr        = the_globals->getECR();
594	<	}
595	<
596	<	if( !the_globals->haveEST() ){
597	<	sprintf( painCave.errMsg,
598	<	"SimSetup Warning: using default value of 5%% of the "
606	<	"electrostaticCutoffRadius for the "
607	<	"electrostaticSkinThickness\n"
608	<	);
609	<	painCave.isFatal = 0;
610	<	simError();
611	<	simnfo->est = 0.05 * simnfo->ecr;
612	<	} else {
613	<	simnfo->est        = the_globals->getEST();
614	<	}
576	>
577	>	pos[0] = x + current_atom->getPosX();
578	>	pos[1] = y + current_atom->getPosY();
579	>	pos[2] = z + current_atom->getPosZ();
580	>
581	>	info[0].atoms[current_atom_ndx]->setPos(pos);
582	>
583	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
584	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
585	>
586	>	rotMat[0][0] = 1.0;
587	>	rotMat[0][1] = 0.0;
588	>	rotMat[0][2] = 0.0;
589	>
590	>	rotMat[1][0] = 0.0;
591	>	rotMat[1][1] = 1.0;
592	>	rotMat[1][2] = 0.0;
593	>
594	>	rotMat[2][0] = 0.0;
595	>	rotMat[2][1] = 0.0;
596	>	rotMat[2][2] = 1.0;
597	>
598	>	dAtom->setA(rotMat);
599		}
616	–	}
600
601	<	#ifdef IS_MPI
602	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
620	<	MPIcheckPoint();
621	<	#endif // is_mpi
601	>	current_atom_ndx++;
602	>	}
603
604	<	if( the_globals->haveInitialConfig() ){
605	<
625	<	InitializeFromFile* fileInit;
626	<	#ifdef IS_MPI // is_mpi
627	<	if( worldRank == 0 ){
628	<	#endif //is_mpi
629	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
630	<	#ifdef IS_MPI
631	<	}else fileInit = new InitializeFromFile( NULL );
632	<	#endif
633	<	fileInit->read_xyz( simnfo ); // default velocities on
604	>	current_mol++;
605	>	current_comp_mol++;
606
607	<	delete fileInit;
608	<	}
609	<	else{
607	>	if (current_comp_mol >= components_nmol[current_comp]){
608	>	current_comp_mol = 0;
609	>	current_comp++;
610	>	}
611	>	}
612
639	–	#ifdef IS_MPI
613
614	<	// no init from bass
615	<
643	<	sprintf( painCave.errMsg,
644	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
645	<	painCave.isFatal;
646	<	simError();
647	<
648	<	#else
614	>	void SimSetup::gatherInfo(void){
615	>	int i;
616
617	<	initFromBass();
617	>	ensembleCase = -1;
618	>	ffCase = -1;
619
620	+	// set the easy ones first
621
622	<	#endif
623	<	}
622	>	for (i = 0; i < nInfo; i++){
623	>	info[i].target_temp = globals->getTargetTemp();
624	>	info[i].dt = globals->getDt();
625	>	info[i].run_time = globals->getRunTime();
626	>	}
627	>	n_components = globals->getNComponents();
628
656	–	#ifdef IS_MPI
657	–	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
658	–	MPIcheckPoint();
659	–	#endif // is_mpi
629
630	+	// get the forceField
631
632	<
663	<
664	<
632	>	strcpy(force_field, globals->getForceField());
633
634	<
635	<	#ifdef IS_MPI
636	<	if( worldRank == 0 ){
637	<	#endif // is_mpi
638	<
639	<	if( the_globals->haveFinalConfig() ){
640	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
641	<	}
642	<	else{
643	<	strcpy( simnfo->finalName, inFileName );
644	<	char* endTest;
645	<	int nameLength = strlen( simnfo->finalName );
646	<	endTest = &(simnfo->finalName[nameLength - 5]);
647	<	if( !strcmp( endTest, ".bass" ) ){
648	<	strcpy( endTest, ".eor" );
634	>	if (!strcasecmp(force_field, "DUFF")){
635	>	ffCase = FF_DUFF;
636	>	}
637	>	else if (!strcasecmp(force_field, "LJ")){
638	>	ffCase = FF_LJ;
639	>	}
640	>	else if (!strcasecmp(force_field, "EAM")){
641	>	ffCase = FF_EAM;
642	>	}
643	>	else if (!strcasecmp(force_field, "WATER")){
644	>	ffCase = FF_H2O;
645	>	}
646	>	else{
647	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
648	>	force_field);
649	>	painCave.isFatal = 1;
650	>	simError();
651	>	}
652	>
653	>	// get the ensemble
654	>
655	>	strcpy(ensemble, globals->getEnsemble());
656	>
657	>	if (!strcasecmp(ensemble, "NVE")){
658	>	ensembleCase = NVE_ENS;
659	>	}
660	>	else if (!strcasecmp(ensemble, "NVT")){
661	>	ensembleCase = NVT_ENS;
662	>	}
663	>	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
664	>	ensembleCase = NPTi_ENS;
665	>	}
666	>	else if (!strcasecmp(ensemble, "NPTf")){
667	>	ensembleCase = NPTf_ENS;
668	>	}
669	>	else if (!strcasecmp(ensemble, "NPTxyz")){
670	>	ensembleCase = NPTxyz_ENS;
671	>	}
672	>	else{
673	>	sprintf(painCave.errMsg,
674	>	"SimSetup Warning. Unrecognized Ensemble -> %s \n"
675	>	"\treverting to NVE for this simulation.\n",
676	>	ensemble);
677	>	painCave.isFatal = 0;
678	>	simError();
679	>	strcpy(ensemble, "NVE");
680	>	ensembleCase = NVE_ENS;
681	>	}
682	>
683	>	for (i = 0; i < nInfo; i++){
684	>	strcpy(info[i].ensemble, ensemble);
685	>
686	>	// get the mixing rule
687	>
688	>	strcpy(info[i].mixingRule, globals->getMixingRule());
689	>	info[i].usePBC = globals->getPBC();
690	>	}
691	>
692	>	// get the components and calculate the tot_nMol and indvidual n_mol
693	>
694	>	the_components = globals->getComponents();
695	>	components_nmol = new int[n_components];
696	>
697	>
698	>	if (!globals->haveNMol()){
699	>	// we don't have the total number of molecules, so we assume it is
700	>	// given in each component
701	>
702	>	tot_nmol = 0;
703	>	for (i = 0; i < n_components; i++){
704	>	if (!the_components[i]->haveNMol()){
705	>	// we have a problem
706	>	sprintf(painCave.errMsg,
707	>	"SimSetup Error. No global NMol or component NMol given.\n"
708	>	"\tCannot calculate the number of atoms.\n");
709	>	painCave.isFatal = 1;
710	>	simError();
711		}
712	<	else if( !strcmp( endTest, ".BASS" ) ){
713	<	strcpy( endTest, ".eor" );
714	<	}
685	<	else{
686	<	endTest = &(simnfo->finalName[nameLength - 4]);
687	<	if( !strcmp( endTest, ".bss" ) ){
688	<	strcpy( endTest, ".eor" );
689	<	}
690	<	else if( !strcmp( endTest, ".mdl" ) ){
691	<	strcpy( endTest, ".eor" );
692	<	}
693	<	else{
694	<	strcat( simnfo->finalName, ".eor" );
695	<	}
696	<	}
712	>
713	>	tot_nmol += the_components[i]->getNMol();
714	>	components_nmol[i] = the_components[i]->getNMol();
715		}
698	–
699	–	// make the sample and status out names
700	–
701	–	strcpy( simnfo->sampleName, inFileName );
702	–	char* endTest;
703	–	int nameLength = strlen( simnfo->sampleName );
704	–	endTest = &(simnfo->sampleName[nameLength - 5]);
705	–	if( !strcmp( endTest, ".bass" ) ){
706	–	strcpy( endTest, ".dump" );
707	–	}
708	–	else if( !strcmp( endTest, ".BASS" ) ){
709	–	strcpy( endTest, ".dump" );
710	–	}
711	–	else{
712	–	endTest = &(simnfo->sampleName[nameLength - 4]);
713	–	if( !strcmp( endTest, ".bss" ) ){
714	–	strcpy( endTest, ".dump" );
715	–	}
716	–	else if( !strcmp( endTest, ".mdl" ) ){
717	–	strcpy( endTest, ".dump" );
718	–	}
719	–	else{
720	–	strcat( simnfo->sampleName, ".dump" );
721	–	}
722	–	}
723	–
724	–	strcpy( simnfo->statusName, inFileName );
725	–	nameLength = strlen( simnfo->statusName );
726	–	endTest = &(simnfo->statusName[nameLength - 5]);
727	–	if( !strcmp( endTest, ".bass" ) ){
728	–	strcpy( endTest, ".stat" );
729	–	}
730	–	else if( !strcmp( endTest, ".BASS" ) ){
731	–	strcpy( endTest, ".stat" );
732	–	}
733	–	else{
734	–	endTest = &(simnfo->statusName[nameLength - 4]);
735	–	if( !strcmp( endTest, ".bss" ) ){
736	–	strcpy( endTest, ".stat" );
737	–	}
738	–	else if( !strcmp( endTest, ".mdl" ) ){
739	–	strcpy( endTest, ".stat" );
740	–	}
741	–	else{
742	–	strcat( simnfo->statusName, ".stat" );
743	–	}
744	–	}
745	–
746	–	#ifdef IS_MPI
716		}
748	–	#endif // is_mpi
749	–
750	–	// set the status, sample, and themal kick times
751	–
752	–	if( the_globals->haveSampleTime() ){
753	–	simnfo->sampleTime = the_globals->getSampleTime();
754	–	simnfo->statusTime = simnfo->sampleTime;
755	–	simnfo->thermalTime = simnfo->sampleTime;
756	–	}
717		else{
718	<	simnfo->sampleTime = the_globals->getRunTime();
719	<	simnfo->statusTime = simnfo->sampleTime;
720	<	simnfo->thermalTime = simnfo->sampleTime;
718	>	sprintf(painCave.errMsg,
719	>	"SimSetup error.\n"
720	>	"\tSorry, the ability to specify total"
721	>	" nMols and then give molfractions in the components\n"
722	>	"\tis not currently supported."
723	>	" Please give nMol in the components.\n");
724	>	painCave.isFatal = 1;
725	>	simError();
726		}
727
728	<	if( the_globals->haveStatusTime() ){
729	<	simnfo->statusTime = the_globals->getStatusTime();
728	>	//check whether sample time, status time, thermal time and reset time are divisble by dt
729	>	if (!isDivisible(globals->getSampleTime(), globals->getDt())){
730	>	sprintf(painCave.errMsg,
731	>	"Sample time is not divisible by dt.\n"
732	>	"\tThis will result in samples that are not uniformly\n"
733	>	"\tdistributed in time.  If this is a problem, change\n"
734	>	"\tyour sampleTime variable.\n");
735	>	painCave.isFatal = 0;
736	>	simError();
737		}
738
739	<	if( the_globals->haveThermalTime() ){
740	<	simnfo->thermalTime = the_globals->getThermalTime();
739	>	if (globals->haveStatusTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
740	>	sprintf(painCave.errMsg,
741	>	"Status time is not divisible by dt.\n"
742	>	"\tThis will result in status reports that are not uniformly\n"
743	>	"\tdistributed in time.  If this is a problem, change \n"
744	>	"\tyour statusTime variable.\n");
745	>	painCave.isFatal = 0;
746	>	simError();
747		}
748
749	<	// check for the temperature set flag
749	>	if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
750	>	sprintf(painCave.errMsg,
751	>	"Thermal time is not divisible by dt.\n"
752	>	"\tThis will result in thermalizations that are not uniformly\n"
753	>	"\tdistributed in time.  If this is a problem, change \n"
754	>	"\tyour thermalTime variable.\n");
755	>	painCave.isFatal = 0;
756	>	simError();
757	>	}
758
759	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
759	>	if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
760	>	sprintf(painCave.errMsg,
761	>	"Reset time is not divisible by dt.\n"
762	>	"\tThis will result in integrator resets that are not uniformly\n"
763	>	"\tdistributed in time.  If this is a problem, change\n"
764	>	"\tyour resetTime variable.\n");
765	>	painCave.isFatal = 0;
766	>	simError();
767	>	}
768
769	+	// set the status, sample, and thermal kick times
770
771	<	// make the integrator
772	<
773	<
774	<	NVT* myNVT = NULL;
775	<	switch( ensembleCase ){
771	>	for (i = 0; i < nInfo; i++){
772	>	if (globals->haveSampleTime()){
773	>	info[i].sampleTime = globals->getSampleTime();
774	>	info[i].statusTime = info[i].sampleTime;
775	>	info[i].thermalTime = info[i].sampleTime;
776	>	}
777	>	else{
778	>	info[i].sampleTime = globals->getRunTime();
779	>	info[i].statusTime = info[i].sampleTime;
780	>	info[i].thermalTime = info[i].sampleTime;
781	>	}
782
783	<	case NVE_ENS:
784	<	new NVE( simnfo, the_ff );
785	<	break;
783	>	if (globals->haveStatusTime()){
784	>	info[i].statusTime = globals->getStatusTime();
785	>	}
786
787	<	case NVT_ENS:
788	<	myNVT = new NVT( simnfo, the_ff );
789	<	myNVT->setTargetTemp(the_globals->getTargetTemp());
787	>	if (globals->haveThermalTime()){
788	>	info[i].thermalTime = globals->getThermalTime();
789	>	}
790
791	<	if (the_globals->haveTauThermostat())
792	<	myNVT->setTauThermostat(the_globals->getTauThermostat());
793	<	//     else if (the_globals->haveQmass())
794	<	//       myNVT->setQmass(the_globals->getQmass());
794	<	else {
795	<	sprintf( painCave.errMsg,
796	<	"SimSetup error: If you use the NVT\n"
797	<	"    ensemble, you must set either tauThermostat or qMass.\n"
798	<	"    Neither of these was found in the BASS file.\n");
799	<	painCave.isFatal = 1;
800	<	simError();
791	>	info[i].resetIntegrator = 0;
792	>	if( globals->haveResetTime() ){
793	>	info[i].resetTime = globals->getResetTime();
794	>	info[i].resetIntegrator = 1;
795		}
802	–	break;
796
797	<	default:
798	<	sprintf( painCave.errMsg,
799	<	"SimSetup Error. Unrecognized ensemble in case statement.\n");
800	<	painCave.isFatal = 1;
808	<	simError();
809	<	}
797	>	// check for the temperature set flag
798	>
799	>	if (globals->haveTempSet())
800	>	info[i].setTemp = globals->getTempSet();
801
802	+	// check for the extended State init
803
804	<	#ifdef IS_MPI
805	<	mpiSim->mpiRefresh();
806	<	#endif
804	>	info[i].useInitXSstate = globals->getUseInitXSstate();
805	>	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
806	>
807	>	}
808	>
809	>	//setup seed for random number generator
810	>	int seedValue;
811
812	<	// initialize the Fortran
812	>	if (globals->haveSeed()){
813	>	seedValue = globals->getSeed();
814
815	+	if(seedValue / 1E9 == 0){
816	+	sprintf(painCave.errMsg,
817	+	"Seed for sprng library should contain at least 9 digits\n"
818	+	"OOPSE will generate a seed for user\n");
819	+	painCave.isFatal = 0;
820	+	simError();
821
822	<	simnfo->refreshSim();
823	<
824	<	if( !strcmp( simnfo->mixingRule, "standard") ){
825	<	the_ff->initForceField( LB_MIXING_RULE );
826	<	}
827	<	else if( !strcmp( simnfo->mixingRule, "explicit") ){
828	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
829	<	}
822	>	//using seed generated by system instead of invalid seed set by user
823	>	#ifndef IS_MPI
824	>	seedValue = make_sprng_seed();
825	>	#else
826	>	if (worldRank == 0){
827	>	seedValue = make_sprng_seed();
828	>	}
829	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
830	>	#endif
831	>	}
832	>	}//end of if branch of globals->haveSeed()
833		else{
834	<	sprintf( painCave.errMsg,
835	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
836	<	simnfo->mixingRule );
837	<	painCave.isFatal = 1;
838	<	simError();
839	<	}
834	>
835	>	#ifndef IS_MPI
836	>	seedValue = make_sprng_seed();
837	>	#else
838	>	if (worldRank == 0){
839	>	seedValue = make_sprng_seed();
840	>	}
841	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
842	>	#endif
843	>	}//end of globals->haveSeed()
844
845	<
845	>	for (int i = 0; i < nInfo; i++){
846	>	info[i].setSeed(seedValue);
847	>	}
848	>
849		#ifdef IS_MPI
850	<	strcpy( checkPointMsg,
838	<	"Successfully intialized the mixingRule for Fortran." );
850	>	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
851		MPIcheckPoint();
852		#endif // is_mpi
853		}
854
855
856	<	void SimSetup::makeMolecules( void ){
856	>	void SimSetup::finalInfoCheck(void){
857	>	int index;
858	>	int usesDipoles;
859	>	int i;
860
861	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
862	<	molInit info;
848	<	DirectionalAtom* dAtom;
849	<	LinkedAssign* extras;
850	<	LinkedAssign* current_extra;
851	<	AtomStamp* currentAtom;
852	<	BondStamp* currentBond;
853	<	BendStamp* currentBend;
854	<	TorsionStamp* currentTorsion;
861	>	for (i = 0; i < nInfo; i++){
862	>	// check electrostatic parameters
863
864	<	bond_pair* theBonds;
865	<	bend_set* theBends;
866	<	torsion_set* theTorsions;
864	>	index = 0;
865	>	usesDipoles = 0;
866	>	while ((index < info[i].n_atoms) && !usesDipoles){
867	>	usesDipoles = (info[i].atoms[index])->hasDipole();
868	>	index++;
869	>	}
870
871	<
872	<	//init the forceField paramters
871	>	#ifdef IS_MPI
872	>	int myUse = usesDipoles;
873	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
874	>	#endif //is_mpi
875
876	<	the_ff->readParams();
876	>	double theEcr, theEst;
877
878	<
879	<	// init the atoms
878	>	if (globals->getUseRF()){
879	>	info[i].useReactionField = 1;
880
881	<	double ux, uy, uz, u, uSqr;
882	<
883	<	atomOffset = 0;
884	<	excludeOffset = 0;
885	<	for(i=0; i<simnfo->n_mol; i++){
886	<
887	<	stampID = the_molecules[i].getStampID();
881	>	if (!globals->haveECR()){
882	>	sprintf(painCave.errMsg,
883	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
884	>	"\tOOPSE will use a default value of 15.0 angstroms"
885	>	"\tfor the electrostaticCutoffRadius.\n");
886	>	painCave.isFatal = 0;
887	>	simError();
888	>	theEcr = 15.0;
889	>	}
890	>	else{
891	>	theEcr = globals->getECR();
892	>	}
893
894	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
895	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
896	<	info.nBends    = comp_stamps[stampID]->getNBends();
897	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
898	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
899	<
900	<	info.myAtoms = &the_atoms[atomOffset];
901	<	info.myExcludes = &the_excludes[excludeOffset];
902	<	info.myBonds = new Bond*[info.nBonds];
885	<	info.myBends = new Bend*[info.nBends];
886	<	info.myTorsions = new Torsion*[info.nTorsions];
887	<
888	<	theBonds = new bond_pair[info.nBonds];
889	<	theBends = new bend_set[info.nBends];
890	<	theTorsions = new torsion_set[info.nTorsions];
891	<
892	<	// make the Atoms
893	<
894	<	for(j=0; j<info.nAtoms; j++){
895	<
896	<	currentAtom = comp_stamps[stampID]->getAtom( j );
897	<	if( currentAtom->haveOrientation() ){
898	<
899	<	dAtom = new DirectionalAtom(j + atomOffset);
900	<	simnfo->n_oriented++;
901	<	info.myAtoms[j] = dAtom;
902	<
903	<	ux = currentAtom->getOrntX();
904	<	uy = currentAtom->getOrntY();
905	<	uz = currentAtom->getOrntZ();
906	<
907	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
908	<
909	<	u = sqrt( uSqr );
910	<	ux = ux / u;
911	<	uy = uy / u;
912	<	uz = uz / u;
913	<
914	<	dAtom->setSUx( ux );
915	<	dAtom->setSUy( uy );
916	<	dAtom->setSUz( uz );
894	>	if (!globals->haveEST()){
895	>	sprintf(painCave.errMsg,
896	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
897	>	"\tOOPSE will use a default value of\n"
898	>	"\t0.05 * electrostaticCutoffRadius\n"
899	>	"\tfor the electrostaticSkinThickness\n");
900	>	painCave.isFatal = 0;
901	>	simError();
902	>	theEst = 0.05 * theEcr;
903		}
904		else{
905	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
905	>	theEst = globals->getEST();
906		}
907	<	info.myAtoms[j]->setType( currentAtom->getType() );
908	<
907	>
908	>	info[i].setDefaultEcr(theEcr, theEst);
909	>
910	>	if (!globals->haveDielectric()){
911	>	sprintf(painCave.errMsg,
912	>	"SimSetup Error: No Dielectric constant was set.\n"
913	>	"\tYou are trying to use Reaction Field without"
914	>	"\tsetting a dielectric constant!\n");
915	>	painCave.isFatal = 1;
916	>	simError();
917	>	}
918	>	info[i].dielectric = globals->getDielectric();
919	>	}
920	>	else{
921	>	if (usesDipoles){
922	>	if (!globals->haveECR()){
923	>	sprintf(painCave.errMsg,
924	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
925	>	"\tOOPSE will use a default value of 15.0 angstroms"
926	>	"\tfor the electrostaticCutoffRadius.\n");
927	>	painCave.isFatal = 0;
928	>	simError();
929	>	theEcr = 15.0;
930	>	}
931	>	else{
932	>	theEcr = globals->getECR();
933	>	}
934	>
935	>	if (!globals->haveEST()){
936	>	sprintf(painCave.errMsg,
937	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
938	>	"\tOOPSE will use a default value of\n"
939	>	"\t0.05 * electrostaticCutoffRadius\n"
940	>	"\tfor the electrostaticSkinThickness\n");
941	>	painCave.isFatal = 0;
942	>	simError();
943	>	theEst = 0.05 * theEcr;
944	>	}
945	>	else{
946	>	theEst = globals->getEST();
947	>	}
948	>
949	>	info[i].setDefaultEcr(theEcr, theEst);
950	>	}
951	>	}
952	>	}
953		#ifdef IS_MPI
954	<
955	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
926	<
954	>	strcpy(checkPointMsg, "post processing checks out");
955	>	MPIcheckPoint();
956		#endif // is_mpi
957	<	}
957	>	}
958	>
959	>	void SimSetup::initSystemCoords(void){
960	>	int i;
961	>
962	>	char* inName;
963	>
964	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
965	>
966	>	for (i = 0; i < info[0].n_atoms; i++)
967	>	info[0].atoms[i]->setCoords();
968	>
969	>	if (globals->haveInitialConfig()){
970	>	InitializeFromFile* fileInit;
971	>	#ifdef IS_MPI // is_mpi
972	>	if (worldRank == 0){
973	>	#endif //is_mpi
974	>	inName = globals->getInitialConfig();
975	>	fileInit = new InitializeFromFile(inName);
976	>	#ifdef IS_MPI
977	>	}
978	>	else
979	>	fileInit = new InitializeFromFile(NULL);
980	>	#endif
981	>	fileInit->readInit(info); // default velocities on
982	>
983	>	delete fileInit;
984	>	}
985	>	else{
986
987	<	// make the bonds
988	<	for(j=0; j<info.nBonds; j++){
989	<
990	<	currentBond = comp_stamps[stampID]->getBond( j );
991	<	theBonds[j].a = currentBond->getA() + atomOffset;
992	<	theBonds[j].b = currentBond->getB() + atomOffset;
987	>	// no init from bass
988	>
989	>	sprintf(painCave.errMsg,
990	>	"Cannot intialize a simulation without an initial configuration file.\n");
991	>	painCave.isFatal = 1;;
992	>	simError();
993	>
994	>	}
995
996	<	exI = theBonds[j].a;
997	<	exJ = theBonds[j].b;
996	>	#ifdef IS_MPI
997	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
998	>	MPIcheckPoint();
999	>	#endif // is_mpi
1000	>	}
1001
1002	<	// exclude_I must always be the smaller of the pair
1003	<	if( exI > exJ ){
1004	<	tempEx = exI;
1005	<	exI = exJ;
1006	<	exJ = tempEx;
1007	<	}
1002	>
1003	>	void SimSetup::makeOutNames(void){
1004	>	int k;
1005	>
1006	>
1007	>	for (k = 0; k < nInfo; k++){
1008		#ifdef IS_MPI
1009	<	tempEx = exI;
1010	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
949	<	tempEx = exJ;
950	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
951	<
952	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
953	<	#else  // isn't MPI
1009	>	if (worldRank == 0){
1010	>	#endif // is_mpi
1011
1012	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1013	<	#endif  //is_mpi
1014	<	}
1015	<	excludeOffset += info.nBonds;
1012	>	if (globals->haveFinalConfig()){
1013	>	strcpy(info[k].finalName, globals->getFinalConfig());
1014	>	}
1015	>	else{
1016	>	strcpy(info[k].finalName, inFileName);
1017	>	char* endTest;
1018	>	int nameLength = strlen(info[k].finalName);
1019	>	endTest = &(info[k].finalName[nameLength - 5]);
1020	>	if (!strcmp(endTest, ".bass")){
1021	>	strcpy(endTest, ".eor");
1022	>	}
1023	>	else if (!strcmp(endTest, ".BASS")){
1024	>	strcpy(endTest, ".eor");
1025	>	}
1026	>	else{
1027	>	endTest = &(info[k].finalName[nameLength - 4]);
1028	>	if (!strcmp(endTest, ".bss")){
1029	>	strcpy(endTest, ".eor");
1030	>	}
1031	>	else if (!strcmp(endTest, ".mdl")){
1032	>	strcpy(endTest, ".eor");
1033	>	}
1034	>	else{
1035	>	strcat(info[k].finalName, ".eor");
1036	>	}
1037	>	}
1038	>	}
1039
1040	<	//make the bends
1041	<	for(j=0; j<info.nBends; j++){
1042	<
1043	<	currentBend = comp_stamps[stampID]->getBend( j );
1044	<	theBends[j].a = currentBend->getA() + atomOffset;
1045	<	theBends[j].b = currentBend->getB() + atomOffset;
1046	<	theBends[j].c = currentBend->getC() + atomOffset;
1047	<
968	<	if( currentBend->haveExtras() ){
969	<
970	<	extras = currentBend->getExtras();
971	<	current_extra = extras;
972	<
973	<	while( current_extra != NULL ){
974	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
975	<
976	<	switch( current_extra->getType() ){
977	<
978	<	case 0:
979	<	theBends[j].ghost =
980	<	current_extra->getInt() + atomOffset;
981	<	theBends[j].isGhost = 1;
982	<	break;
983	<
984	<	case 1:
985	<	theBends[j].ghost =
986	<	(int)current_extra->getDouble() + atomOffset;
987	<	theBends[j].isGhost = 1;
988	<	break;
989	<
990	<	default:
991	<	sprintf( painCave.errMsg,
992	<	"SimSetup Error: ghostVectorSource was neither a "
993	<	"double nor an int.\n"
994	<	"-->Bend[%d] in %s\n",
995	<	j, comp_stamps[stampID]->getID() );
996	<	painCave.isFatal = 1;
997	<	simError();
998	<	}
999	<	}
1000	<
1001	<	else{
1002	<
1003	<	sprintf( painCave.errMsg,
1004	<	"SimSetup Error: unhandled bend assignment:\n"
1005	<	"    -->%s in Bend[%d] in %s\n",
1006	<	current_extra->getlhs(),
1007	<	j, comp_stamps[stampID]->getID() );
1008	<	painCave.isFatal = 1;
1009	<	simError();
1010	<	}
1011	<
1012	<	current_extra = current_extra->getNext();
1013	<	}
1040	>	// make the sample and status out names
1041	>
1042	>	strcpy(info[k].sampleName, inFileName);
1043	>	char* endTest;
1044	>	int nameLength = strlen(info[k].sampleName);
1045	>	endTest = &(info[k].sampleName[nameLength - 5]);
1046	>	if (!strcmp(endTest, ".bass")){
1047	>	strcpy(endTest, ".dump");
1048		}
1049	<
1050	<	if( !theBends[j].isGhost ){
1017	<
1018	<	exI = theBends[j].a;
1019	<	exJ = theBends[j].c;
1049	>	else if (!strcmp(endTest, ".BASS")){
1050	>	strcpy(endTest, ".dump");
1051		}
1052		else{
1053	<
1054	<	exI = theBends[j].a;
1055	<	exJ = theBends[j].b;
1053	>	endTest = &(info[k].sampleName[nameLength - 4]);
1054	>	if (!strcmp(endTest, ".bss")){
1055	>	strcpy(endTest, ".dump");
1056	>	}
1057	>	else if (!strcmp(endTest, ".mdl")){
1058	>	strcpy(endTest, ".dump");
1059	>	}
1060	>	else{
1061	>	strcat(info[k].sampleName, ".dump");
1062	>	}
1063		}
1064	<
1065	<	// exclude_I must always be the smaller of the pair
1066	<	if( exI > exJ ){
1067	<	tempEx = exI;
1068	<	exI = exJ;
1069	<	exJ = tempEx;
1064	>
1065	>	strcpy(info[k].statusName, inFileName);
1066	>	nameLength = strlen(info[k].statusName);
1067	>	endTest = &(info[k].statusName[nameLength - 5]);
1068	>	if (!strcmp(endTest, ".bass")){
1069	>	strcpy(endTest, ".stat");
1070		}
1071	+	else if (!strcmp(endTest, ".BASS")){
1072	+	strcpy(endTest, ".stat");
1073	+	}
1074	+	else{
1075	+	endTest = &(info[k].statusName[nameLength - 4]);
1076	+	if (!strcmp(endTest, ".bss")){
1077	+	strcpy(endTest, ".stat");
1078	+	}
1079	+	else if (!strcmp(endTest, ".mdl")){
1080	+	strcpy(endTest, ".stat");
1081	+	}
1082	+	else{
1083	+	strcat(info[k].statusName, ".stat");
1084	+	}
1085	+	}
1086	+
1087		#ifdef IS_MPI
1088	<	tempEx = exI;
1035	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
1036	<	tempEx = exJ;
1037	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1038	<
1039	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1040	<	#else  // isn't MPI
1041	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1042	<	#endif  //is_mpi
1088	>
1089		}
1090	<	excludeOffset += info.nBends;
1090	>	#endif // is_mpi
1091	>	}
1092	>	}
1093
1046	–	for(j=0; j<info.nTorsions; j++){
1047	–
1048	–	currentTorsion = comp_stamps[stampID]->getTorsion( j );
1049	–	theTorsions[j].a = currentTorsion->getA() + atomOffset;
1050	–	theTorsions[j].b = currentTorsion->getB() + atomOffset;
1051	–	theTorsions[j].c = currentTorsion->getC() + atomOffset;
1052	–	theTorsions[j].d = currentTorsion->getD() + atomOffset;
1053	–
1054	–	exI = theTorsions[j].a;
1055	–	exJ = theTorsions[j].d;
1094
1095	<	// exclude_I must always be the smaller of the pair
1096	<	if( exI > exJ ){
1059	<	tempEx = exI;
1060	<	exI = exJ;
1061	<	exJ = tempEx;
1062	<	}
1063	<	#ifdef IS_MPI
1064	<	tempEx = exI;
1065	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
1066	<	tempEx = exJ;
1067	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1068	<
1069	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1070	<	#else  // isn't MPI
1071	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1072	<	#endif  //is_mpi
1073	<	}
1074	<	excludeOffset += info.nTorsions;
1095	>	void SimSetup::sysObjectsCreation(void){
1096	>	int i, k;
1097
1098	<
1077	<	// send the arrays off to the forceField for init.
1098	>	// create the forceField
1099
1100	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
1080	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
1081	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
1082	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
1100	>	createFF();
1101
1102	+	// extract componentList
1103
1104	<	the_molecules[i].initialize( info );
1104	>	compList();
1105
1106	+	// calc the number of atoms, bond, bends, and torsions
1107
1108	<	atomOffset += info.nAtoms;
1089	<	delete[] theBonds;
1090	<	delete[] theBends;
1091	<	delete[] theTorsions;
1092	<	}
1108	>	calcSysValues();
1109
1110		#ifdef IS_MPI
1111	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
1096	<	MPIcheckPoint();
1097	<	#endif // is_mpi
1111	>	// divide the molecules among the processors
1112
1113	<	// clean up the forcefield
1114	<	the_ff->calcRcut();
1101	<	the_ff->cleanMe();
1113	>	mpiMolDivide();
1114	>	#endif //is_mpi
1115
1116	<	}
1116	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1117
1118	<	void SimSetup::initFromBass( void ){
1118	>	makeSysArrays();
1119
1120	<	int i, j, k;
1108	<	int n_cells;
1109	<	double cellx, celly, cellz;
1110	<	double temp1, temp2, temp3;
1111	<	int n_per_extra;
1112	<	int n_extra;
1113	<	int have_extra, done;
1120	>	// make and initialize the molecules (all but atomic coordinates)
1121
1122	<	temp1 = (double)tot_nmol / 4.0;
1116	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
1117	<	temp3 = ceil( temp2 );
1122	>	makeMolecules();
1123
1124	<	have_extra =0;
1125	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1126	<	have_extra =1;
1127	<
1128	<	n_cells = (int)temp3 - 1;
1129	<	cellx = simnfo->boxLx / temp3;
1130	<	celly = simnfo->boxLy / temp3;
1126	<	cellz = simnfo->boxLz / temp3;
1127	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1128	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1129	<	n_per_extra = (int)ceil( temp1 );
1124	>	for (k = 0; k < nInfo; k++){
1125	>	info[k].identArray = new int[info[k].n_atoms];
1126	>	for (i = 0; i < info[k].n_atoms; i++){
1127	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1128	>	}
1129	>	}
1130	>	}
1131
1132	<	if( n_per_extra > 4){
1133	<	sprintf( painCave.errMsg,
1134	<	"SimSetup error. There has been an error in constructing"
1135	<	" the non-complete lattice.\n" );
1132	>
1133	>	void SimSetup::createFF(void){
1134	>	switch (ffCase){
1135	>	case FF_DUFF:
1136	>	the_ff = new DUFF();
1137	>	break;
1138	>
1139	>	case FF_LJ:
1140	>	the_ff = new LJFF();
1141	>	break;
1142	>
1143	>	case FF_EAM:
1144	>	the_ff = new EAM_FF();
1145	>	break;
1146	>
1147	>	case FF_H2O:
1148	>	the_ff = new WATER();
1149	>	break;
1150	>
1151	>	default:
1152	>	sprintf(painCave.errMsg,
1153	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1154		painCave.isFatal = 1;
1155		simError();
1137	–	}
1156		}
1139	–	else{
1140	–	n_cells = (int)temp3;
1141	–	cellx = simnfo->boxLx / temp3;
1142	–	celly = simnfo->boxLy / temp3;
1143	–	cellz = simnfo->boxLz / temp3;
1144	–	}
1157
1158	<	current_mol = 0;
1159	<	current_comp_mol = 0;
1160	<	current_comp = 0;
1161	<	current_atom_ndx = 0;
1158	>	#ifdef IS_MPI
1159	>	strcpy(checkPointMsg, "ForceField creation successful");
1160	>	MPIcheckPoint();
1161	>	#endif // is_mpi
1162	>	}
1163
1151	–	for( i=0; i < n_cells ; i++ ){
1152	–	for( j=0; j < n_cells; j++ ){
1153	–	for( k=0; k < n_cells; k++ ){
1164
1165	<	makeElement( i * cellx,
1166	<	j * celly,
1167	<	k * cellz );
1165	>	void SimSetup::compList(void){
1166	>	int i;
1167	>	char* id;
1168	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1169	>	LinkedMolStamp* currentStamp = NULL;
1170	>	comp_stamps = new MoleculeStamp * [n_components];
1171
1172	<	makeElement( i * cellx + 0.5 * cellx,
1173	<	j * celly + 0.5 * celly,
1161	<	k * cellz );
1172	>	// make an array of molecule stamps that match the components used.
1173	>	// also extract the used stamps out into a separate linked list
1174
1175	<	makeElement( i * cellx,
1176	<	j * celly + 0.5 * celly,
1177	<	k * cellz + 0.5 * cellz );
1175	>	for (i = 0; i < nInfo; i++){
1176	>	info[i].nComponents = n_components;
1177	>	info[i].componentsNmol = components_nmol;
1178	>	info[i].compStamps = comp_stamps;
1179	>	info[i].headStamp = headStamp;
1180	>	}
1181
1182	<	makeElement( i * cellx + 0.5 * cellx,
1183	<	j * celly,
1184	<	k * cellz + 0.5 * cellz );
1182	>
1183	>	for (i = 0; i < n_components; i++){
1184	>	id = the_components[i]->getType();
1185	>	comp_stamps[i] = NULL;
1186	>
1187	>	// check to make sure the component isn't already in the list
1188	>
1189	>	comp_stamps[i] = headStamp->match(id);
1190	>	if (comp_stamps[i] == NULL){
1191	>	// extract the component from the list;
1192	>
1193	>	currentStamp = stamps->extractMolStamp(id);
1194	>	if (currentStamp == NULL){
1195	>	sprintf(painCave.errMsg,
1196	>	"SimSetup error: Component \"%s\" was not found in the "
1197	>	"list of declared molecules\n",
1198	>	id);
1199	>	painCave.isFatal = 1;
1200	>	simError();
1201		}
1202	+
1203	+	headStamp->add(currentStamp);
1204	+	comp_stamps[i] = headStamp->match(id);
1205		}
1206		}
1207
1208	<	if( have_extra ){
1209	<	done = 0;
1208	>	#ifdef IS_MPI
1209	>	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1210	>	MPIcheckPoint();
1211	>	#endif // is_mpi
1212	>	}
1213
1214	<	int start_ndx;
1215	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1179	<	for( j=0; j < (n_cells+1) && !done; j++ ){
1214	>	void SimSetup::calcSysValues(void){
1215	>	int i;
1216
1217	<	if( i < n_cells ){
1217	>	int* molMembershipArray;
1218
1219	<	if( j < n_cells ){
1220	<	start_ndx = n_cells;
1221	<	}
1222	<	else start_ndx = 0;
1223	<	}
1224	<	else start_ndx = 0;
1219	>	tot_atoms = 0;
1220	>	tot_bonds = 0;
1221	>	tot_bends = 0;
1222	>	tot_torsions = 0;
1223	>	for (i = 0; i < n_components; i++){
1224	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1225	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1226	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1227	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1228	>	}
1229
1230	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
1230	>	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1231	>	molMembershipArray = new int[tot_atoms];
1232
1233	<	makeElement( i * cellx,
1234	<	j * celly,
1235	<	k * cellz );
1236	<	done = ( current_mol >= tot_nmol );
1233	>	for (i = 0; i < nInfo; i++){
1234	>	info[i].n_atoms = tot_atoms;
1235	>	info[i].n_bonds = tot_bonds;
1236	>	info[i].n_bends = tot_bends;
1237	>	info[i].n_torsions = tot_torsions;
1238	>	info[i].n_SRI = tot_SRI;
1239	>	info[i].n_mol = tot_nmol;
1240
1241	<	if( !done && n_per_extra > 1 ){
1242	<	makeElement( i * cellx + 0.5 * cellx,
1243	<	j * celly + 0.5 * celly,
1200	<	k * cellz );
1201	<	done = ( current_mol >= tot_nmol );
1202	<	}
1241	>	info[i].molMembershipArray = molMembershipArray;
1242	>	}
1243	>	}
1244
1245	<	if( !done && n_per_extra > 2){
1205	<	makeElement( i * cellx,
1206	<	j * celly + 0.5 * celly,
1207	<	k * cellz + 0.5 * cellz );
1208	<	done = ( current_mol >= tot_nmol );
1209	<	}
1245	>	#ifdef IS_MPI
1246
1247	<	if( !done && n_per_extra > 3){
1248	<	makeElement( i * cellx + 0.5 * cellx,
1249	<	j * celly,
1250	<	k * cellz + 0.5 * cellz );
1251	<	done = ( current_mol >= tot_nmol );
1252	<	}
1253	<	}
1247	>	void SimSetup::mpiMolDivide(void){
1248	>	int i, j, k;
1249	>	int localMol, allMol;
1250	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1251	>
1252	>	mpiSim = new mpiSimulation(info);
1253	>
1254	>	globalIndex = mpiSim->divideLabor();
1255	>
1256	>	// set up the local variables
1257	>
1258	>	mol2proc = mpiSim->getMolToProcMap();
1259	>	molCompType = mpiSim->getMolComponentType();
1260	>
1261	>	allMol = 0;
1262	>	localMol = 0;
1263	>	local_atoms = 0;
1264	>	local_bonds = 0;
1265	>	local_bends = 0;
1266	>	local_torsions = 0;
1267	>	globalAtomIndex = 0;
1268	>
1269	>
1270	>	for (i = 0; i < n_components; i++){
1271	>	for (j = 0; j < components_nmol[i]; j++){
1272	>	if (mol2proc[allMol] == worldRank){
1273	>	local_atoms += comp_stamps[i]->getNAtoms();
1274	>	local_bonds += comp_stamps[i]->getNBonds();
1275	>	local_bends += comp_stamps[i]->getNBends();
1276	>	local_torsions += comp_stamps[i]->getNTorsions();
1277	>	localMol++;
1278	>	}
1279	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1280	>	info[0].molMembershipArray[globalAtomIndex] = allMol;
1281	>	globalAtomIndex++;
1282		}
1283	+
1284	+	allMol++;
1285		}
1286		}
1287	+	local_SRI = local_bonds + local_bends + local_torsions;
1288
1289	+	info[0].n_atoms = mpiSim->getMyNlocal();
1290
1291	<	for( i=0; i<simnfo->n_atoms; i++ ){
1292	<	simnfo->atoms[i]->set_vx( 0.0 );
1293	<	simnfo->atoms[i]->set_vy( 0.0 );
1294	<	simnfo->atoms[i]->set_vz( 0.0 );
1291	>	if (local_atoms != info[0].n_atoms){
1292	>	sprintf(painCave.errMsg,
1293	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1294	>	"\tlocalAtom (%d) are not equal.\n",
1295	>	info[0].n_atoms, local_atoms);
1296	>	painCave.isFatal = 1;
1297	>	simError();
1298		}
1299	+
1300	+	info[0].n_bonds = local_bonds;
1301	+	info[0].n_bends = local_bends;
1302	+	info[0].n_torsions = local_torsions;
1303	+	info[0].n_SRI = local_SRI;
1304	+	info[0].n_mol = localMol;
1305	+
1306	+	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1307	+	MPIcheckPoint();
1308		}
1309
1310	<	void SimSetup::makeElement( double x, double y, double z ){
1310	>	#endif // is_mpi
1311
1232	–	int k;
1233	–	AtomStamp* current_atom;
1234	–	DirectionalAtom* dAtom;
1235	–	double rotMat[3][3];
1312
1313	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
1313	>	void SimSetup::makeSysArrays(void){
1314	>
1315	>	#ifndef IS_MPI
1316	>	int k, j;
1317	>	#endif // is_mpi
1318	>	int i, l;
1319
1320	<	current_atom = comp_stamps[current_comp]->getAtom( k );
1321	<	if( !current_atom->havePosition() ){
1322	<	sprintf( painCave.errMsg,
1242	<	"SimSetup:initFromBass error.\n"
1243	<	"\tComponent %s, atom %s does not have a position specified.\n"
1244	<	"\tThe initialization routine is unable to give a start"
1245	<	" position.\n",
1246	<	comp_stamps[current_comp]->getID(),
1247	<	current_atom->getType() );
1248	<	painCave.isFatal = 1;
1249	<	simError();
1250	<	}
1320	>	Atom** the_atoms;
1321	>	Molecule* the_molecules;
1322	>	Exclude** the_excludes;
1323
1252	–	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
1253	–	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
1254	–	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
1324
1325	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
1325	>	for (l = 0; l < nInfo; l++){
1326	>	// create the atom and short range interaction arrays
1327
1328	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
1328	>	the_atoms = new Atom * [info[l].n_atoms];
1329	>	the_molecules = new Molecule[info[l].n_mol];
1330	>	int molIndex;
1331
1332	<	rotMat[0][0] = 1.0;
1261	<	rotMat[0][1] = 0.0;
1262	<	rotMat[0][2] = 0.0;
1332	>	// initialize the molecule's stampID's
1333
1334	<	rotMat[1][0] = 0.0;
1265	<	rotMat[1][1] = 1.0;
1266	<	rotMat[1][2] = 0.0;
1334	>	#ifdef IS_MPI
1335
1268	–	rotMat[2][0] = 0.0;
1269	–	rotMat[2][1] = 0.0;
1270	–	rotMat[2][2] = 1.0;
1336
1337	<	dAtom->setA( rotMat );
1337	>	molIndex = 0;
1338	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1339	>	if (mol2proc[i] == worldRank){
1340	>	the_molecules[molIndex].setStampID(molCompType[i]);
1341	>	the_molecules[molIndex].setMyIndex(molIndex);
1342	>	the_molecules[molIndex].setGlobalIndex(i);
1343	>	molIndex++;
1344	>	}
1345		}
1346
1347	<	current_atom_ndx++;
1347	>	#else // is_mpi
1348	>
1349	>	molIndex = 0;
1350	>	globalAtomIndex = 0;
1351	>	for (i = 0; i < n_components; i++){
1352	>	for (j = 0; j < components_nmol[i]; j++){
1353	>	the_molecules[molIndex].setStampID(i);
1354	>	the_molecules[molIndex].setMyIndex(molIndex);
1355	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1356	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1357	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1358	>	globalAtomIndex++;
1359	>	}
1360	>	molIndex++;
1361	>	}
1362	>	}
1363	>
1364	>
1365	>	#endif // is_mpi
1366	>
1367	>
1368	>	if (info[l].n_SRI){
1369	>	Exclude::createArray(info[l].n_SRI);
1370	>	the_excludes = new Exclude * [info[l].n_SRI];
1371	>	for (int ex = 0; ex < info[l].n_SRI; ex++){
1372	>	the_excludes[ex] = new Exclude(ex);
1373	>	}
1374	>	info[l].globalExcludes = new int;
1375	>	info[l].n_exclude = info[l].n_SRI;
1376	>	}
1377	>	else{
1378	>	Exclude::createArray(1);
1379	>	the_excludes = new Exclude * ;
1380	>	the_excludes[0] = new Exclude(0);
1381	>	the_excludes[0]->setPair(0, 0);
1382	>	info[l].globalExcludes = new int;
1383	>	info[l].globalExcludes[0] = 0;
1384	>	info[l].n_exclude = 0;
1385	>	}
1386	>
1387	>	// set the arrays into the SimInfo object
1388	>
1389	>	info[l].atoms = the_atoms;
1390	>	info[l].molecules = the_molecules;
1391	>	info[l].nGlobalExcludes = 0;
1392	>	info[l].excludes = the_excludes;
1393	>
1394	>	the_ff->setSimInfo(info);
1395		}
1396	+	}
1397
1398	<	current_mol++;
1399	<	current_comp_mol++;
1398	>	void SimSetup::makeIntegrator(void){
1399	>	int k;
1400
1401	<	if( current_comp_mol >= components_nmol[current_comp] ){
1401	>	NVE<RealIntegrator>* myNVE = NULL;
1402	>	NVT<RealIntegrator>* myNVT = NULL;
1403	>	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1404	>	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1405	>	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1406	>
1407	>	for (k = 0; k < nInfo; k++){
1408	>	switch (ensembleCase){
1409	>	case NVE_ENS:
1410	>	if (globals->haveZconstraints()){
1411	>	setupZConstraint(info[k]);
1412	>	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1413	>	}
1414	>	else{
1415	>	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1416	>	}
1417	>
1418	>	info->the_integrator = myNVE;
1419	>	break;
1420
1421	<	current_comp_mol = 0;
1422	<	current_comp++;
1421	>	case NVT_ENS:
1422	>	if (globals->haveZconstraints()){
1423	>	setupZConstraint(info[k]);
1424	>	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1425	>	}
1426	>	else
1427	>	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1428	>
1429	>	myNVT->setTargetTemp(globals->getTargetTemp());
1430	>
1431	>	if (globals->haveTauThermostat())
1432	>	myNVT->setTauThermostat(globals->getTauThermostat());
1433	>	else{
1434	>	sprintf(painCave.errMsg,
1435	>	"SimSetup error: If you use the NVT\n"
1436	>	"\tensemble, you must set tauThermostat.\n");
1437	>	painCave.isFatal = 1;
1438	>	simError();
1439	>	}
1440	>
1441	>	info->the_integrator = myNVT;
1442	>	break;
1443	>
1444	>	case NPTi_ENS:
1445	>	if (globals->haveZconstraints()){
1446	>	setupZConstraint(info[k]);
1447	>	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1448	>	}
1449	>	else
1450	>	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1451	>
1452	>	myNPTi->setTargetTemp(globals->getTargetTemp());
1453	>
1454	>	if (globals->haveTargetPressure())
1455	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1456	>	else{
1457	>	sprintf(painCave.errMsg,
1458	>	"SimSetup error: If you use a constant pressure\n"
1459	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1460	>	painCave.isFatal = 1;
1461	>	simError();
1462	>	}
1463	>
1464	>	if (globals->haveTauThermostat())
1465	>	myNPTi->setTauThermostat(globals->getTauThermostat());
1466	>	else{
1467	>	sprintf(painCave.errMsg,
1468	>	"SimSetup error: If you use an NPT\n"
1469	>	"\tensemble, you must set tauThermostat.\n");
1470	>	painCave.isFatal = 1;
1471	>	simError();
1472	>	}
1473	>
1474	>	if (globals->haveTauBarostat())
1475	>	myNPTi->setTauBarostat(globals->getTauBarostat());
1476	>	else{
1477	>	sprintf(painCave.errMsg,
1478	>	"SimSetup error: If you use an NPT\n"
1479	>	"\tensemble, you must set tauBarostat.\n");
1480	>	painCave.isFatal = 1;
1481	>	simError();
1482	>	}
1483	>
1484	>	info->the_integrator = myNPTi;
1485	>	break;
1486	>
1487	>	case NPTf_ENS:
1488	>	if (globals->haveZconstraints()){
1489	>	setupZConstraint(info[k]);
1490	>	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1491	>	}
1492	>	else
1493	>	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1494	>
1495	>	myNPTf->setTargetTemp(globals->getTargetTemp());
1496	>
1497	>	if (globals->haveTargetPressure())
1498	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1499	>	else{
1500	>	sprintf(painCave.errMsg,
1501	>	"SimSetup error: If you use a constant pressure\n"
1502	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1503	>	painCave.isFatal = 1;
1504	>	simError();
1505	>	}
1506	>
1507	>	if (globals->haveTauThermostat())
1508	>	myNPTf->setTauThermostat(globals->getTauThermostat());
1509	>
1510	>	else{
1511	>	sprintf(painCave.errMsg,
1512	>	"SimSetup error: If you use an NPT\n"
1513	>	"\tensemble, you must set tauThermostat.\n");
1514	>	painCave.isFatal = 1;
1515	>	simError();
1516	>	}
1517	>
1518	>	if (globals->haveTauBarostat())
1519	>	myNPTf->setTauBarostat(globals->getTauBarostat());
1520	>
1521	>	else{
1522	>	sprintf(painCave.errMsg,
1523	>	"SimSetup error: If you use an NPT\n"
1524	>	"\tensemble, you must set tauBarostat.\n");
1525	>	painCave.isFatal = 1;
1526	>	simError();
1527	>	}
1528	>
1529	>	info->the_integrator = myNPTf;
1530	>	break;
1531	>
1532	>	case NPTxyz_ENS:
1533	>	if (globals->haveZconstraints()){
1534	>	setupZConstraint(info[k]);
1535	>	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1536	>	}
1537	>	else
1538	>	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1539	>
1540	>	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1541	>
1542	>	if (globals->haveTargetPressure())
1543	>	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1544	>	else{
1545	>	sprintf(painCave.errMsg,
1546	>	"SimSetup error: If you use a constant pressure\n"
1547	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1548	>	painCave.isFatal = 1;
1549	>	simError();
1550	>	}
1551	>
1552	>	if (globals->haveTauThermostat())
1553	>	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1554	>	else{
1555	>	sprintf(painCave.errMsg,
1556	>	"SimSetup error: If you use an NPT\n"
1557	>	"\tensemble, you must set tauThermostat.\n");
1558	>	painCave.isFatal = 1;
1559	>	simError();
1560	>	}
1561	>
1562	>	if (globals->haveTauBarostat())
1563	>	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1564	>	else{
1565	>	sprintf(painCave.errMsg,
1566	>	"SimSetup error: If you use an NPT\n"
1567	>	"\tensemble, you must set tauBarostat.\n");
1568	>	painCave.isFatal = 1;
1569	>	simError();
1570	>	}
1571	>
1572	>	info->the_integrator = myNPTxyz;
1573	>	break;
1574	>
1575	>	default:
1576	>	sprintf(painCave.errMsg,
1577	>	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1578	>	painCave.isFatal = 1;
1579	>	simError();
1580	>	}
1581		}
1582		}
1583	+
1584	+	void SimSetup::initFortran(void){
1585	+	info[0].refreshSim();
1586	+
1587	+	if (!strcmp(info[0].mixingRule, "standard")){
1588	+	the_ff->initForceField(LB_MIXING_RULE);
1589	+	}
1590	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1591	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1592	+	}
1593	+	else{
1594	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1595	+	info[0].mixingRule);
1596	+	painCave.isFatal = 1;
1597	+	simError();
1598	+	}
1599	+
1600	+
1601	+	#ifdef IS_MPI
1602	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1603	+	MPIcheckPoint();
1604	+	#endif // is_mpi
1605	+	}
1606	+
1607	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1608	+	int nZConstraints;
1609	+	ZconStamp** zconStamp;
1610	+
1611	+	if (globals->haveZconstraintTime()){
1612	+	//add sample time of z-constraint  into SimInfo's property list
1613	+	DoubleData* zconsTimeProp = new DoubleData();
1614	+	zconsTimeProp->setID(ZCONSTIME_ID);
1615	+	zconsTimeProp->setData(globals->getZconsTime());
1616	+	theInfo.addProperty(zconsTimeProp);
1617	+	}
1618	+	else{
1619	+	sprintf(painCave.errMsg,
1620	+	"ZConstraint error: If you use a ZConstraint,\n"
1621	+	"\tyou must set zconsTime.\n");
1622	+	painCave.isFatal = 1;
1623	+	simError();
1624	+	}
1625	+
1626	+	//push zconsTol into siminfo, if user does not specify
1627	+	//value for zconsTol, a default value will be used
1628	+	DoubleData* zconsTol = new DoubleData();
1629	+	zconsTol->setID(ZCONSTOL_ID);
1630	+	if (globals->haveZconsTol()){
1631	+	zconsTol->setData(globals->getZconsTol());
1632	+	}
1633	+	else{
1634	+	double defaultZConsTol = 0.01;
1635	+	sprintf(painCave.errMsg,
1636	+	"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1637	+	"\tOOPSE will use a default value of %f.\n"
1638	+	"\tTo set the tolerance, use the zconsTol variable.\n",
1639	+	defaultZConsTol);
1640	+	painCave.isFatal = 0;
1641	+	simError();
1642	+
1643	+	zconsTol->setData(defaultZConsTol);
1644	+	}
1645	+	theInfo.addProperty(zconsTol);
1646	+
1647	+	//set Force Subtraction Policy
1648	+	StringData* zconsForcePolicy = new StringData();
1649	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1650	+
1651	+	if (globals->haveZconsForcePolicy()){
1652	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1653	+	}
1654	+	else{
1655	+	sprintf(painCave.errMsg,
1656	+	"ZConstraint Warning: No force subtraction policy was set.\n"
1657	+	"\tOOPSE will use PolicyByMass.\n"
1658	+	"\tTo set the policy, use the zconsForcePolicy variable.\n");
1659	+	painCave.isFatal = 0;
1660	+	simError();
1661	+	zconsForcePolicy->setData("BYMASS");
1662	+	}
1663	+
1664	+	theInfo.addProperty(zconsForcePolicy);
1665	+
1666	+	//Determine the name of ouput file and add it into SimInfo's property list
1667	+	//Be careful, do not use inFileName, since it is a pointer which
1668	+	//point to a string at master node, and slave nodes do not contain that string
1669	+
1670	+	string zconsOutput(theInfo.finalName);
1671	+
1672	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1673	+
1674	+	StringData* zconsFilename = new StringData();
1675	+	zconsFilename->setID(ZCONSFILENAME_ID);
1676	+	zconsFilename->setData(zconsOutput);
1677	+
1678	+	theInfo.addProperty(zconsFilename);
1679	+
1680	+	//setup index, pos and other parameters of z-constraint molecules
1681	+	nZConstraints = globals->getNzConstraints();
1682	+	theInfo.nZconstraints = nZConstraints;
1683	+
1684	+	zconStamp = globals->getZconStamp();
1685	+	ZConsParaItem tempParaItem;
1686	+
1687	+	ZConsParaData* zconsParaData = new ZConsParaData();
1688	+	zconsParaData->setID(ZCONSPARADATA_ID);
1689	+
1690	+	for (int i = 0; i < nZConstraints; i++){
1691	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1692	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1693	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1694	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1695	+
1696	+	zconsParaData->addItem(tempParaItem);
1697	+	}
1698	+
1699	+	//check the uniqueness of index
1700	+	if(!zconsParaData->isIndexUnique()){
1701	+	sprintf(painCave.errMsg,
1702	+	"ZConstraint Error: molIndex is not unique!\n");
1703	+	painCave.isFatal = 1;
1704	+	simError();
1705	+	}
1706	+
1707	+	//sort the parameters by index of molecules
1708	+	zconsParaData->sortByIndex();
1709	+
1710	+	//push data into siminfo, therefore, we can retrieve later
1711	+	theInfo.addProperty(zconsParaData);
1712	+	}
1713	+
1714	+	void SimSetup::makeMinimizer(){
1715	+
1716	+	OOPSEMinimizerBase* myOOPSEMinimizerBase;
1717	+	ObjFunctor1 * objFunc;
1718	+	OutputFunctor* outputFunc;
1719	+	ConcreteNLModel1* nlp;
1720	+	MinimizerParameterSet* param;
1721	+	ConjugateMinimizerBase* minimizer;
1722	+	int dim;
1723	+
1724	+	for (int i = 0; i < nInfo; i++){
1725	+	//creat
1726	+	myOOPSEMinimizerBase = new OOPSEMinimizerBase(&(info[i]), the_ff);
1727	+
1728	+	//creat the object functor;
1729	+	objFunc = (ObjFunctor1*) new ClassMemObjFunctor1<OOPSEMinimizerBase>
1730	+	(myOOPSEMinimizerBase, &OOPSEMinimizerBase::calcGradient);
1731	+
1732	+	//creat output functor;
1733	+	outputFunc =  new ClassMemOutputFunctor<OOPSEMinimizerBase>
1734	+	(myOOPSEMinimizerBase, &OOPSEMinimizerBase::output);
1735	+
1736	+	//creat nonlinear model
1737	+	dim = myOOPSEMinimizerBase->getDim();
1738	+	nlp = new ConcreteNLModel1(dim, objFunc);
1739	+
1740	+	//prepare parameter set for minimizer
1741	+	param = new MinimizerParameterSet();
1742	+	param->setDefaultParameter();
1743	+
1744	+	if (globals->haveMinimizer()){
1745	+	param->setFTol(globals->getMinFTol());
1746	+	}
1747	+
1748	+	if (globals->haveMinGTol()){
1749	+	param->setGTol(globals->getMinGTol());
1750	+	}
1751	+
1752	+	if (globals->haveMinMaxIter()){
1753	+	param->setMaxIteration(globals->getMinMaxIter());
1754	+	}
1755	+
1756	+	if (globals->haveMinWriteFrq()){
1757	+	param->setMaxIteration(globals->getMinMaxIter());
1758	+	}
1759	+
1760	+	if (globals->haveMinWriteFrq()){
1761	+	param->setWriteFrq(globals->getMinWriteFrq());
1762	+	}
1763	+
1764	+	if (globals->haveMinResetFrq()){
1765	+	param->setResetFrq(globals->getMinResetFrq());
1766	+	}
1767	+
1768	+	if (globals->haveMinLSMaxIter()){
1769	+	param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
1770	+	}
1771	+
1772	+	if (globals->haveMinLSTol()){
1773	+	param->setLineSearchTol(globals->getMinLSTol());
1774	+	}
1775	+
1776	+	//creat the minimizer
1777	+	minimizer = new PRCGMinimizer(nlp, param);
1778	+	minimizer->setLineSearchStrategy(nlp, GoldenSection);
1779	+	minimizer->setOutputFunctor(outputFunc);
1780	+
1781	+	//store the minimizer into simInfo
1782	+	info[i].the_minimizer = minimizer;
1783	+	info[i].has_minimizer = true;
1784	+	}
1785	+
1786	+	}

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