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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 586 by mmeineke, Wed Jul 9 22:14:06 2003 UTC vs.
Revision 999 by chrisfen, Fri Jan 30 15:01:09 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"
#	Line 14 | Line 17
17
18		// some defines for ensemble and Forcefield  cases
19
20	<	#define NVE_ENS  0
21	<	#define NVT_ENS  1
22	<	#define NPTi_ENS 2
23	<	#define NPTf_ENS 3
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
27	>	#define FF_DUFF  0
28	>	#define FF_LJ    1
29	>	#define FF_EAM   2
30	>	#define FF_H2O 3
31
32	+	using namespace std;
33
34	+	/**
35	+	* Check whether dividend is divisble by divisor or not
36	+	*/
37	+	bool isDivisible(double dividend, double divisor){
38	+	double tolerance = 0.000001;
39	+	double quotient;
40	+	double diff;
41	+	int intQuotient;
42	+
43	+	quotient = dividend / divisor;
44	+
45	+	if (quotient < 0)
46	+	quotient = -quotient;
47	+
48	+	intQuotient = int (quotient + tolerance);
49	+
50	+	diff = fabs(fabs(dividend) - intQuotient  * fabs(divisor));
51	+
52	+	if (diff <= tolerance)
53	+	return true;
54	+	else
55	+	return false;
56	+	}
57	+
58		SimSetup::SimSetup(){
59	+
60	+	initSuspend = false;
61	+	isInfoArray = 0;
62	+	nInfo = 1;
63	+
64		stamps = new MakeStamps();
65		globals = new Globals();
66	<
66	>
67	>
68		#ifdef IS_MPI
69	<	strcpy( checkPointMsg, "SimSetup creation successful" );
69	>	strcpy(checkPointMsg, "SimSetup creation successful");
70		MPIcheckPoint();
71		#endif // IS_MPI
72		}
#	Line 39 | Line 76 | void SimSetup::parseFile( char* fileName ){
76		delete globals;
77		}
78
79	<	void SimSetup::parseFile( char* fileName ){
79	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
80	>	info = the_info;
81	>	nInfo = theNinfo;
82	>	isInfoArray = 1;
83	>	initSuspend = true;
84	>	}
85
86	+
87	+	void SimSetup::parseFile(char* fileName){
88		#ifdef IS_MPI
89	<	if( worldRank == 0 ){
89	>	if (worldRank == 0){
90		#endif // is_mpi
91	<
91	>
92		inFileName = fileName;
93	<	set_interface_stamps( stamps, globals );
94	<
93	>	set_interface_stamps(stamps, globals);
94	>
95		#ifdef IS_MPI
96		mpiEventInit();
97		#endif
98
99	<	yacc_BASS( fileName );
99	>	yacc_BASS(fileName);
100
101		#ifdef IS_MPI
102		throwMPIEvent(NULL);
103		}
104	<	else receiveParse();
104	>	else{
105	>	receiveParse();
106	>	}
107		#endif
108
109		}
110
111		#ifdef IS_MPI
112		void SimSetup::receiveParse(void){
113	<
114	<	set_interface_stamps( stamps, globals );
115	<	mpiEventInit();
116	<	MPIcheckPoint();
71	<	mpiEventLoop();
72	<
113	>	set_interface_stamps(stamps, globals);
114	>	mpiEventInit();
115	>	MPIcheckPoint();
116	>	mpiEventLoop();
117		}
118
119		#endif // is_mpi
120
121	<	void SimSetup::createSim( void ){
121	>	void SimSetup::createSim(void){
122
123	<	MakeStamps *the_stamps;
80	<	Globals* the_globals;
81	<	int i, j, k, globalAtomIndex;
82	<
83	<	int ensembleCase;
84	<	int ffCase;
85	<
86	<	ensembleCase = -1;
87	<	ffCase = -1;
123	>	// gather all of the information from the Bass file
124
125	<	// get the stamps and globals;
90	<	the_stamps = stamps;
91	<	the_globals = globals;
125	>	gatherInfo();
126
127	<	// set the easy ones first
94	<	simnfo->target_temp = the_globals->getTargetTemp();
95	<	simnfo->dt = the_globals->getDt();
96	<	simnfo->run_time = the_globals->getRunTime();
127	>	// creation of complex system objects
128
129	<	// get the ones we know are there, yet still may need some work.
99	<	n_components = the_globals->getNComponents();
100	<	strcpy( force_field, the_globals->getForceField() );
129	>	sysObjectsCreation();
130
131	<	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
103	<	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
104	<	else{
105	<	sprintf( painCave.errMsg,
106	<	"SimSetup Error. Unrecognized force field -> %s\n",
107	<	force_field );
108	<	painCave.isFatal = 1;
109	<	simError();
110	<	}
131	>	// check on the post processing info
132
133	<	// get the ensemble:
113	<	strcpy( ensemble, the_globals->getEnsemble() );
133	>	finalInfoCheck();
134
135	<	if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
116	<	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
117	<	else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
118	<	ensembleCase = NPTi_ENS;
119	<	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
120	<	else{
121	<	sprintf( painCave.errMsg,
122	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
123	<	"reverting to NVE for this simulation.\n",
124	<	ensemble );
125	<	painCave.isFatal = 0;
126	<	simError();
127	<	strcpy( ensemble, "NVE" );
128	<	ensembleCase = NVE_ENS;
129	<	}
130	<	strcpy( simnfo->ensemble, ensemble );
135	>	// initialize the system coordinates
136
137	+	if ( !initSuspend ){
138	+	initSystemCoords();
139
140	<	//   if( !strcasecmp( ensemble, "NPT" ) ) {
141	<	//     the_extendedsystem = new ExtendedSystem( simnfo );
142	<	//     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
136	<	//     if (the_globals->haveTargetPressure())
137	<	//       the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
138	<	//     else {
139	<	//       sprintf( painCave.errMsg,
140	<	//                "SimSetup error: If you use the constant pressure\n"
141	<	//                "    ensemble, you must set targetPressure.\n"
142	<	//                "    This was found in the BASS file.\n");
143	<	//       painCave.isFatal = 1;
144	<	//       simError();
145	<	//     }
140	>	if( !(globals->getUseInitTime()) )
141	>	info[0].currentTime = 0.0;
142	>	}
143
144	<	//     if (the_globals->haveTauThermostat())
148	<	//       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
149	<	//     else if (the_globals->haveQmass())
150	<	//       the_extendedsystem->setQmass(the_globals->getQmass());
151	<	//     else {
152	<	//       sprintf( painCave.errMsg,
153	<	//                "SimSetup error: If you use one of the constant temperature\n"
154	<	//                "    ensembles, you must set either tauThermostat or qMass.\n"
155	<	//                "    Neither of these was found in the BASS file.\n");
156	<	//       painCave.isFatal = 1;
157	<	//       simError();
158	<	//     }
144	>	// make the output filenames
145
146	<	//     if (the_globals->haveTauBarostat())
161	<	//       the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
162	<	//     else {
163	<	//       sprintf( painCave.errMsg,
164	<	//                "SimSetup error: If you use the constant pressure\n"
165	<	//                "    ensemble, you must set tauBarostat.\n"
166	<	//                "    This was found in the BASS file.\n");
167	<	//       painCave.isFatal = 1;
168	<	//       simError();
169	<	//     }
146	>	makeOutNames();
147
148	<	//   } else if ( !strcasecmp( ensemble, "NVT") ) {
172	<	//     the_extendedsystem = new ExtendedSystem( simnfo );
173	<	//     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
148	>	// make the integrator
149
150	<	//     if (the_globals->haveTauThermostat())
176	<	//       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
177	<	//     else if (the_globals->haveQmass())
178	<	//       the_extendedsystem->setQmass(the_globals->getQmass());
179	<	//     else {
180	<	//       sprintf( painCave.errMsg,
181	<	//                "SimSetup error: If you use one of the constant temperature\n"
182	<	//                "    ensembles, you must set either tauThermostat or qMass.\n"
183	<	//                "    Neither of these was found in the BASS file.\n");
184	<	//       painCave.isFatal = 1;
185	<	//       simError();
186	<	//     }
150	>	makeIntegrator();
151
152	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
153	<	simnfo->usePBC = the_globals->getPBC();
154	<
191	<	int usesDipoles = 0;
192	<	switch( ffCase ){
152	>	#ifdef IS_MPI
153	>	mpiSim->mpiRefresh();
154	>	#endif
155
156	<	case FF_DUFF:
195	<	the_ff = new DUFF();
196	<	usesDipoles = 1;
197	<	break;
156	>	// initialize the Fortran
157
158	<	case FF_LJ:
159	<	the_ff = new LJFF();
201	<	break;
158	>	initFortran();
159	>	}
160
203	–	default:
204	–	sprintf( painCave.errMsg,
205	–	"SimSetup Error. Unrecognized force field in case statement.\n");
206	–	painCave.isFatal = 1;
207	–	simError();
208	–	}
161
162	<	#ifdef IS_MPI
163	<	strcpy( checkPointMsg, "ForceField creation successful" );
164	<	MPIcheckPoint();
165	<	#endif // is_mpi
162	>	void SimSetup::makeMolecules(void){
163	>	int k;
164	>	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
165	>	molInit molInfo;
166	>	DirectionalAtom* dAtom;
167	>	LinkedAssign* extras;
168	>	LinkedAssign* current_extra;
169	>	AtomStamp* currentAtom;
170	>	BondStamp* currentBond;
171	>	BendStamp* currentBend;
172	>	TorsionStamp* currentTorsion;
173
174	<	// get the components and calculate the tot_nMol and indvidual n_mol
175	<	the_components = the_globals->getComponents();
176	<	components_nmol = new int[n_components];
218	<	comp_stamps = new MoleculeStamp*[n_components];
174	>	bond_pair* theBonds;
175	>	bend_set* theBends;
176	>	torsion_set* theTorsions;
177
178	<	if( !the_globals->haveNMol() ){
221	<	// we don't have the total number of molecules, so we assume it is
222	<	// given in each component
178	>	//init the forceField paramters
179
180	<	tot_nmol = 0;
225	<	for( i=0; i<n_components; i++ ){
180	>	the_ff->readParams();
181
227	–	if( !the_components[i]->haveNMol() ){
228	–	// we have a problem
229	–	sprintf( painCave.errMsg,
230	–	"SimSetup Error. No global NMol or component NMol"
231	–	" given. Cannot calculate the number of atoms.\n" );
232	–	painCave.isFatal = 1;
233	–	simError();
234	–	}
182
183	<	tot_nmol += the_components[i]->getNMol();
237	<	components_nmol[i] = the_components[i]->getNMol();
238	<	}
239	<	}
240	<	else{
241	<	sprintf( painCave.errMsg,
242	<	"SimSetup error.\n"
243	<	"\tSorry, the ability to specify total"
244	<	" nMols and then give molfractions in the components\n"
245	<	"\tis not currently supported."
246	<	" Please give nMol in the components.\n" );
247	<	painCave.isFatal = 1;
248	<	simError();
249	<
250	<
251	<	//     tot_nmol = the_globals->getNMol();
252	<
253	<	//   //we have the total number of molecules, now we check for molfractions
254	<	//     for( i=0; i<n_components; i++ ){
255	<
256	<	//       if( !the_components[i]->haveMolFraction() ){
257	<
258	<	//  if( !the_components[i]->haveNMol() ){
259	<	//    //we have a problem
260	<	//    std::cerr << "SimSetup error. Neither molFraction nor "
261	<	//              << " nMol was given in component
262	<
263	<	}
183	>	// init the atoms
184
185	<	#ifdef IS_MPI
186	<	strcpy( checkPointMsg, "Have the number of components" );
187	<	MPIcheckPoint();
188	<	#endif // is_mpi
185	>	double phi, theta, psi;
186	>	double sux, suy, suz;
187	>	double Axx, Axy, Axz, Ayx, Ayy, Ayz, Azx, Azy, Azz;
188	>	double ux, uy, uz, u, uSqr;
189
190	<	// make an array of molecule stamps that match the components used.
191	<	// also extract the used stamps out into a separate linked list
190	>	for (k = 0; k < nInfo; k++){
191	>	the_ff->setSimInfo(&(info[k]));
192
193	<	simnfo->nComponents = n_components;
194	<	simnfo->componentsNmol = components_nmol;
195	<	simnfo->compStamps = comp_stamps;
196	<	simnfo->headStamp = new LinkedMolStamp();
277	<
278	<	char* id;
279	<	LinkedMolStamp* headStamp = simnfo->headStamp;
280	<	LinkedMolStamp* currentStamp = NULL;
281	<	for( i=0; i<n_components; i++ ){
193	>	atomOffset = 0;
194	>	excludeOffset = 0;
195	>	for (i = 0; i < info[k].n_mol; i++){
196	>	stampID = info[k].molecules[i].getStampID();
197
198	<	id = the_components[i]->getType();
199	<	comp_stamps[i] = NULL;
200	<
201	<	// check to make sure the component isn't already in the list
198	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
199	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
200	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
201	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
202	>	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
203
204	<	comp_stamps[i] = headStamp->match( id );
205	<	if( comp_stamps[i] == NULL ){
206	<
207	<	// extract the component from the list;
208	<
293	<	currentStamp = the_stamps->extractMolStamp( id );
294	<	if( currentStamp == NULL ){
295	<	sprintf( painCave.errMsg,
296	<	"SimSetup error: Component \"%s\" was not found in the "
297	<	"list of declared molecules\n",
298	<	id );
299	<	painCave.isFatal = 1;
300	<	simError();
301	<	}
302	<
303	<	headStamp->add( currentStamp );
304	<	comp_stamps[i] = headStamp->match( id );
305	<	}
306	<	}
204	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
205	>	molInfo.myExcludes = &(info[k].excludes[excludeOffset]);
206	>	molInfo.myBonds = new Bond * [molInfo.nBonds];
207	>	molInfo.myBends = new Bend * [molInfo.nBends];
208	>	molInfo.myTorsions = new Torsion * [molInfo.nTorsions];
209
210	<	#ifdef IS_MPI
211	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
212	<	MPIcheckPoint();
311	<	#endif // is_mpi
312	<
210	>	theBonds = new bond_pair[molInfo.nBonds];
211	>	theBends = new bend_set[molInfo.nBends];
212	>	theTorsions = new torsion_set[molInfo.nTorsions];
213
214	+	// make the Atoms
215
216	+	for (j = 0; j < molInfo.nAtoms; j++){
217	+	currentAtom = comp_stamps[stampID]->getAtom(j);
218	+	if (currentAtom->haveOrientation()){
219	+	dAtom = new DirectionalAtom((j + atomOffset),
220	+	info[k].getConfiguration());
221	+	info[k].n_oriented++;
222	+	molInfo.myAtoms[j] = dAtom;
223
224	<	// caclulate the number of atoms, bonds, bends and torsions
224	>	// Directional Atoms have standard unit vectors which are oriented
225	>	// in space using the three Euler angles.  We assume the standard
226	>	// unit vector was originally along the z axis below.
227
228	<	tot_atoms = 0;
229	<	tot_bonds = 0;
230	<	tot_bends = 0;
231	<	tot_torsions = 0;
232	<	for( i=0; i<n_components; i++ ){
233	<
234	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
235	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
236	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
237	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
238	<	}
228	>	phi = currentAtom->getEulerPhi() * M_PI / 180.0;
229	>	theta = currentAtom->getEulerTheta() * M_PI / 180.0;
230	>	psi = currentAtom->getEulerPsi()* M_PI / 180.0;
231	>
232	>	Axx = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi));
233	>	Axy = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi));
234	>	Axz = sin(theta) * sin(psi);
235	>
236	>	Ayx = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi));
237	>	Ayy = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi));
238	>	Ayz = sin(theta) * cos(psi);
239	>
240	>	Azx = sin(phi) * sin(theta);
241	>	Azy = -cos(phi) * sin(theta);
242	>	Azz = cos(theta);
243
244	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
244	>	sux = 0.0;
245	>	suy = 0.0;
246	>	suz = 1.0;
247
248	<	simnfo->n_atoms = tot_atoms;
249	<	simnfo->n_bonds = tot_bonds;
250	<	simnfo->n_bends = tot_bends;
335	<	simnfo->n_torsions = tot_torsions;
336	<	simnfo->n_SRI = tot_SRI;
337	<	simnfo->n_mol = tot_nmol;
338	<
339	<	simnfo->molMembershipArray = new int[tot_atoms];
248	>	ux = (Axx * sux) + (Ayx * suy) + (Azx * suz);
249	>	uy = (Axy * sux) + (Ayy * suy) + (Azy * suz);
250	>	uz = (Axz * sux) + (Ayz * suy) + (Azz * suz);
251
252	<	#ifdef IS_MPI
252	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
253
254	<	// divide the molecules among processors here.
255	<
256	<	mpiSim = new mpiSimulation( simnfo );
257	<
347	<	globalIndex = mpiSim->divideLabor();
254	>	u = sqrt(uSqr);
255	>	ux = ux / u;
256	>	uy = uy / u;
257	>	uz = uz / u;
258
259	<	// set up the local variables
260	<
261	<	int localMol, allMol;
262	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
259	>	dAtom->setSUx(ux);
260	>	dAtom->setSUy(uy);
261	>	dAtom->setSUz(uz);
262	>	}
263	>	else{
264	>	molInfo.myAtoms[j] = new GeneralAtom((j + atomOffset),
265	>	info[k].getConfiguration());
266	>	}
267	>	molInfo.myAtoms[j]->setType(currentAtom->getType());
268
269	<	int* mol2proc = mpiSim->getMolToProcMap();
355	<	int* molCompType = mpiSim->getMolComponentType();
356	<
357	<	allMol = 0;
358	<	localMol = 0;
359	<	local_atoms = 0;
360	<	local_bonds = 0;
361	<	local_bends = 0;
362	<	local_torsions = 0;
363	<	globalAtomIndex = 0;
269	>	#ifdef IS_MPI
270
271	+	molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
272
273	<	for( i=0; i<n_components; i++ ){
273	>	#endif // is_mpi
274	>	}
275
276	<	for( j=0; j<components_nmol[i]; j++ ){
277	<
278	<	if( mol2proc[allMol] == worldRank ){
279	<
280	<	local_atoms +=    comp_stamps[i]->getNAtoms();
373	<	local_bonds +=    comp_stamps[i]->getNBonds();
374	<	local_bends +=    comp_stamps[i]->getNBends();
375	<	local_torsions += comp_stamps[i]->getNTorsions();
376	<	localMol++;
377	<	}
378	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
379	<	simnfo->molMembershipArray[globalAtomIndex] = allMol;
380	<	globalAtomIndex++;
381	<	}
276	>	// make the bonds
277	>	for (j = 0; j < molInfo.nBonds; j++){
278	>	currentBond = comp_stamps[stampID]->getBond(j);
279	>	theBonds[j].a = currentBond->getA() + atomOffset;
280	>	theBonds[j].b = currentBond->getB() + atomOffset;
281
282	<	allMol++;
283	<	}
385	<	}
386	<	local_SRI = local_bonds + local_bends + local_torsions;
387	<
388	<	simnfo->n_atoms = mpiSim->getMyNlocal();
389	<
390	<	if( local_atoms != simnfo->n_atoms ){
391	<	sprintf( painCave.errMsg,
392	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
393	<	" localAtom (%d) are not equal.\n",
394	<	simnfo->n_atoms,
395	<	local_atoms );
396	<	painCave.isFatal = 1;
397	<	simError();
398	<	}
282	>	exI = theBonds[j].a;
283	>	exJ = theBonds[j].b;
284
285	<	simnfo->n_bonds = local_bonds;
286	<	simnfo->n_bends = local_bends;
287	<	simnfo->n_torsions = local_torsions;
288	<	simnfo->n_SRI = local_SRI;
289	<	simnfo->n_mol = localMol;
285	>	// exclude_I must always be the smaller of the pair
286	>	if (exI > exJ){
287	>	tempEx = exI;
288	>	exI = exJ;
289	>	exJ = tempEx;
290	>	}
291	>	#ifdef IS_MPI
292	>	tempEx = exI;
293	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
294	>	tempEx = exJ;
295	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
296
297	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
298	<	MPIcheckPoint();
408	<
409	<
410	<	#endif // is_mpi
411	<
297	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
298	>	#else  // isn't MPI
299
300	<	// create the atom and short range interaction arrays
300	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
301	>	#endif  //is_mpi
302	>	}
303	>	excludeOffset += molInfo.nBonds;
304
305	<	Atom::createArrays(simnfo->n_atoms);
306	<	the_atoms = new Atom*[simnfo->n_atoms];
307	<	the_molecules = new Molecule[simnfo->n_mol];
308	<	int molIndex;
305	>	//make the bends
306	>	for (j = 0; j < molInfo.nBends; j++){
307	>	currentBend = comp_stamps[stampID]->getBend(j);
308	>	theBends[j].a = currentBend->getA() + atomOffset;
309	>	theBends[j].b = currentBend->getB() + atomOffset;
310	>	theBends[j].c = currentBend->getC() + atomOffset;
311
312	<	// initialize the molecule's stampID's
312	>	if (currentBend->haveExtras()){
313	>	extras = currentBend->getExtras();
314	>	current_extra = extras;
315	>
316	>	while (current_extra != NULL){
317	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
318	>	switch (current_extra->getType()){
319	>	case 0:
320	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
321	>	theBends[j].isGhost = 1;
322	>	break;
323	>
324	>	case 1:
325	>	theBends[j].ghost = (int) current_extra->getDouble() +
326	>	atomOffset;
327	>	theBends[j].isGhost = 1;
328	>	break;
329
330	+	default:
331	+	sprintf(painCave.errMsg,
332	+	"SimSetup Error: ghostVectorSource was neither a "
333	+	"double nor an int.\n"
334	+	"-->Bend[%d] in %s\n",
335	+	j, comp_stamps[stampID]->getID());
336	+	painCave.isFatal = 1;
337	+	simError();
338	+	}
339	+	}
340	+	else{
341	+	sprintf(painCave.errMsg,
342	+	"SimSetup Error: unhandled bend assignment:\n"
343	+	"    -->%s in Bend[%d] in %s\n",
344	+	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
345	+	painCave.isFatal = 1;
346	+	simError();
347	+	}
348	+
349	+	current_extra = current_extra->getNext();
350	+	}
351	+	}
352	+
353	+	if (!theBends[j].isGhost){
354	+	exI = theBends[j].a;
355	+	exJ = theBends[j].c;
356	+	}
357	+	else{
358	+	exI = theBends[j].a;
359	+	exJ = theBends[j].b;
360	+	}
361	+
362	+	// exclude_I must always be the smaller of the pair
363	+	if (exI > exJ){
364	+	tempEx = exI;
365	+	exI = exJ;
366	+	exJ = tempEx;
367	+	}
368		#ifdef IS_MPI
369	<
369	>	tempEx = exI;
370	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
371	>	tempEx = exJ;
372	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
373
374	<	molIndex = 0;
375	<	for(i=0; i<mpiSim->getTotNmol(); i++){
376	<
377	<	if(mol2proc[i] == worldRank ){
378	<	the_molecules[molIndex].setStampID( molCompType[i] );
379	<	the_molecules[molIndex].setMyIndex( molIndex );
431	<	the_molecules[molIndex].setGlobalIndex( i );
432	<	molIndex++;
433	<	}
434	<	}
374	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
375	>	#else  // isn't MPI
376	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
377	>	#endif  //is_mpi
378	>	}
379	>	excludeOffset += molInfo.nBends;
380
381	<	#else // is_mpi
382	<
383	<	molIndex = 0;
384	<	globalAtomIndex = 0;
385	<	for(i=0; i<n_components; i++){
386	<	for(j=0; j<components_nmol[i]; j++ ){
387	<	the_molecules[molIndex].setStampID( i );
388	<	the_molecules[molIndex].setMyIndex( molIndex );
389	<	the_molecules[molIndex].setGlobalIndex( molIndex );
390	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
391	<	simnfo->molMembershipArray[globalAtomIndex] = molIndex;
392	<	globalAtomIndex++;
381	>	for (j = 0; j < molInfo.nTorsions; j++){
382	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
383	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
384	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
385	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
386	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
387	>
388	>	exI = theTorsions[j].a;
389	>	exJ = theTorsions[j].d;
390	>
391	>	// exclude_I must always be the smaller of the pair
392	>	if (exI > exJ){
393	>	tempEx = exI;
394	>	exI = exJ;
395	>	exJ = tempEx;
396	>	}
397	>	#ifdef IS_MPI
398	>	tempEx = exI;
399	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
400	>	tempEx = exJ;
401	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
402	>
403	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
404	>	#else  // isn't MPI
405	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
406	>	#endif  //is_mpi
407		}
408	<	molIndex++;
450	<	}
451	<	}
452	<
408	>	excludeOffset += molInfo.nTorsions;
409
454	–	#endif // is_mpi
410
411	+	// send the arrays off to the forceField for init.
412
413	<	if( simnfo->n_SRI ){
414	<
415	<	Exclude::createArray(simnfo->n_SRI);
416	<	the_excludes = new Exclude*[simnfo->n_SRI];
417	<	for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
418	<	simnfo->globalExcludes = new int;
419	<	simnfo->n_exclude = simnfo->n_SRI;
413	>	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
414	>	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
415	>	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
416	>	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
417	>	theTorsions);
418	>
419	>
420	>	info[k].molecules[i].initialize(molInfo);
421	>
422	>
423	>	atomOffset += molInfo.nAtoms;
424	>	delete[] theBonds;
425	>	delete[] theBends;
426	>	delete[] theTorsions;
427	>	}
428		}
465	–	else{
466	–
467	–	Exclude::createArray( 1 );
468	–	the_excludes = new Exclude*;
469	–	the_excludes[0] = new Exclude(0);
470	–	the_excludes[0]->setPair( 0,0 );
471	–	simnfo->globalExcludes = new int;
472	–	simnfo->globalExcludes[0] = 0;
473	–	simnfo->n_exclude = 0;
474	–	}
429
430	<	// set the arrays into the SimInfo object
430	>	#ifdef IS_MPI
431	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
432	>	MPIcheckPoint();
433	>	#endif // is_mpi
434
435	<	simnfo->atoms = the_atoms;
479	<	simnfo->molecules = the_molecules;
480	<	simnfo->nGlobalExcludes = 0;
481	<	simnfo->excludes = the_excludes;
435	>	// clean up the forcefield
436
437	+	the_ff->calcRcut();
438	+	the_ff->cleanMe();
439	+	}
440
441	<	// get some of the tricky things that may still be in the globals
441	>	void SimSetup::initFromBass(void){
442	>	int i, j, k;
443	>	int n_cells;
444	>	double cellx, celly, cellz;
445	>	double temp1, temp2, temp3;
446	>	int n_per_extra;
447	>	int n_extra;
448	>	int have_extra, done;
449
450	<	double boxVector[3];
451	<	if( the_globals->haveBox() ){
452	<	boxVector[0] = the_globals->getBox();
453	<	boxVector[1] = the_globals->getBox();
490	<	boxVector[2] = the_globals->getBox();
491	<
492	<	simnfo->setBox( boxVector );
493	<	}
494	<	else if( the_globals->haveDensity() ){
450	>	double vel[3];
451	>	vel[0] = 0.0;
452	>	vel[1] = 0.0;
453	>	vel[2] = 0.0;
454
455	<	double vol;
456	<	vol = (double)tot_nmol / the_globals->getDensity();
457	<	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
499	<	boxVector[1] = boxVector[0];
500	<	boxVector[2] = boxVector[0];
455	>	temp1 = (double) tot_nmol / 4.0;
456	>	temp2 = pow(temp1, (1.0 / 3.0));
457	>	temp3 = ceil(temp2);
458
459	<	simnfo->setBox( boxVector );
460	<	}
461	<	else{
462	<	if( !the_globals->haveBoxX() ){
506	<	sprintf( painCave.errMsg,
507	<	"SimSetup error, no periodic BoxX size given.\n" );
508	<	painCave.isFatal = 1;
509	<	simError();
510	<	}
511	<	boxVector[0] = the_globals->getBoxX();
459	>	have_extra = 0;
460	>	if (temp2 < temp3){
461	>	// we have a non-complete lattice
462	>	have_extra = 1;
463
464	<	if( !the_globals->haveBoxY() ){
465	<	sprintf( painCave.errMsg,
466	<	"SimSetup error, no periodic BoxY size given.\n" );
467	<	painCave.isFatal = 1;
468	<	simError();
469	<	}
470	<	boxVector[1] = the_globals->getBoxY();
464	>	n_cells = (int) temp3 - 1;
465	>	cellx = info[0].boxL[0] / temp3;
466	>	celly = info[0].boxL[1] / temp3;
467	>	cellz = info[0].boxL[2] / temp3;
468	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
469	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
470	>	n_per_extra = (int) ceil(temp1);
471
472	<	if( !the_globals->haveBoxZ() ){
473	<	sprintf( painCave.errMsg,
474	<	"SimSetup error, no periodic BoxZ size given.\n" );
472	>	if (n_per_extra > 4){
473	>	sprintf(painCave.errMsg,
474	>	"SimSetup error. There has been an error in constructing"
475	>	" the non-complete lattice.\n");
476		painCave.isFatal = 1;
477		simError();
478		}
527	–	boxVector[2] = the_globals->getBoxZ();
528	–
529	–	simnfo->setBox( boxVector );
479		}
480	+	else{
481	+	n_cells = (int) temp3;
482	+	cellx = info[0].boxL[0] / temp3;
483	+	celly = info[0].boxL[1] / temp3;
484	+	cellz = info[0].boxL[2] / temp3;
485	+	}
486
487	<	#ifdef IS_MPI
488	<	strcpy( checkPointMsg, "Box size set up" );
489	<	MPIcheckPoint();
490	<	#endif // is_mpi
487	>	current_mol = 0;
488	>	current_comp_mol = 0;
489	>	current_comp = 0;
490	>	current_atom_ndx = 0;
491
492	+	for (i = 0; i < n_cells ; i++){
493	+	for (j = 0; j < n_cells; j++){
494	+	for (k = 0; k < n_cells; k++){
495	+	makeElement(i * cellx, j * celly, k * cellz);
496
497	<	// initialize the arrays
497	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
498
499	<	the_ff->setSimInfo( simnfo );
499	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
500
501	<	makeMolecules();
502	<	simnfo->identArray = new int[simnfo->n_atoms];
503	<	for(i=0; i<simnfo->n_atoms; i++){
545	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
501	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
502	>	}
503	>	}
504		}
505	<
506	<	if (the_globals->getUseRF() ) {
507	<	simnfo->useReactionField = 1;
550	<
551	<	if( !the_globals->haveECR() ){
552	<	sprintf( painCave.errMsg,
553	<	"SimSetup Warning: using default value of 1/2 the smallest "
554	<	"box length for the electrostaticCutoffRadius.\n"
555	<	"I hope you have a very fast processor!\n");
556	<	painCave.isFatal = 0;
557	<	simError();
558	<	double smallest;
559	<	smallest = simnfo->boxLx;
560	<	if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
561	<	if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
562	<	simnfo->ecr = 0.5 * smallest;
563	<	} else {
564	<	simnfo->ecr        = the_globals->getECR();
565	<	}
505	>
506	>	if (have_extra){
507	>	done = 0;
508
509	<	if( !the_globals->haveEST() ){
510	<	sprintf( painCave.errMsg,
511	<	"SimSetup Warning: using default value of 0.05 * the "
512	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
513	<	);
514	<	painCave.isFatal = 0;
515	<	simError();
516	<	simnfo->est = 0.05 * simnfo->ecr;
517	<	} else {
518	<	simnfo->est        = the_globals->getEST();
509	>	int start_ndx;
510	>	for (i = 0; i < (n_cells + 1) && !done; i++){
511	>	for (j = 0; j < (n_cells + 1) && !done; j++){
512	>	if (i < n_cells){
513	>	if (j < n_cells){
514	>	start_ndx = n_cells;
515	>	}
516	>	else
517	>	start_ndx = 0;
518	>	}
519	>	else
520	>	start_ndx = 0;
521	>
522	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
523	>	makeElement(i * cellx, j * celly, k * cellz);
524	>	done = (current_mol >= tot_nmol);
525	>
526	>	if (!done && n_per_extra > 1){
527	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
528	>	k * cellz);
529	>	done = (current_mol >= tot_nmol);
530	>	}
531	>
532	>	if (!done && n_per_extra > 2){
533	>	makeElement(i * cellx, j * celly + 0.5 * celly,
534	>	k * cellz + 0.5 * cellz);
535	>	done = (current_mol >= tot_nmol);
536	>	}
537	>
538	>	if (!done && n_per_extra > 3){
539	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
540	>	k * cellz + 0.5 * cellz);
541	>	done = (current_mol >= tot_nmol);
542	>	}
543	>	}
544	>	}
545		}
546	<
547	<	if(!the_globals->haveDielectric() ){
548	<	sprintf( painCave.errMsg,
549	<	"SimSetup Error: You are trying to use Reaction Field without"
550	<	"setting a dielectric constant!\n"
551	<	);
546	>	}
547	>
548	>	for (i = 0; i < info[0].n_atoms; i++){
549	>	info[0].atoms[i]->setVel(vel);
550	>	}
551	>	}
552	>
553	>	void SimSetup::makeElement(double x, double y, double z){
554	>	int k;
555	>	AtomStamp* current_atom;
556	>	DirectionalAtom* dAtom;
557	>	double rotMat[3][3];
558	>	double pos[3];
559	>
560	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
561	>	current_atom = comp_stamps[current_comp]->getAtom(k);
562	>	if (!current_atom->havePosition()){
563	>	sprintf(painCave.errMsg,
564	>	"SimSetup:initFromBass error.\n"
565	>	"\tComponent %s, atom %s does not have a position specified.\n"
566	>	"\tThe initialization routine is unable to give a start"
567	>	" position.\n",
568	>	comp_stamps[current_comp]->getID(), current_atom->getType());
569		painCave.isFatal = 1;
570		simError();
571		}
572	<	simnfo->dielectric = the_globals->getDielectric();
573	<	} else {
574	<	if (usesDipoles) {
575	<
576	<	if( !the_globals->haveECR() ){
577	<	sprintf( painCave.errMsg,
578	<	"SimSetup Warning: using default value of 1/2 the smallest "
579	<	"box length for the electrostaticCutoffRadius.\n"
580	<	"I hope you have a very fast processor!\n");
581	<	painCave.isFatal = 0;
582	<	simError();
583	<	double smallest;
584	<	smallest = simnfo->boxLx;
585	<	if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
586	<	if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
587	<	simnfo->ecr = 0.5 * smallest;
588	<	} else {
589	<	simnfo->ecr        = the_globals->getECR();
590	<	}
591	<
592	<	if( !the_globals->haveEST() ){
593	<	sprintf( painCave.errMsg,
594	<	"SimSetup Warning: using default value of 5%% of the "
610	<	"electrostaticCutoffRadius for the "
611	<	"electrostaticSkinThickness\n"
612	<	);
613	<	painCave.isFatal = 0;
614	<	simError();
615	<	simnfo->est = 0.05 * simnfo->ecr;
616	<	} else {
617	<	simnfo->est        = the_globals->getEST();
618	<	}
572	>
573	>	pos[0] = x + current_atom->getPosX();
574	>	pos[1] = y + current_atom->getPosY();
575	>	pos[2] = z + current_atom->getPosZ();
576	>
577	>	info[0].atoms[current_atom_ndx]->setPos(pos);
578	>
579	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
580	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
581	>
582	>	rotMat[0][0] = 1.0;
583	>	rotMat[0][1] = 0.0;
584	>	rotMat[0][2] = 0.0;
585	>
586	>	rotMat[1][0] = 0.0;
587	>	rotMat[1][1] = 1.0;
588	>	rotMat[1][2] = 0.0;
589	>
590	>	rotMat[2][0] = 0.0;
591	>	rotMat[2][1] = 0.0;
592	>	rotMat[2][2] = 1.0;
593	>
594	>	dAtom->setA(rotMat);
595		}
620	–	}
596
597	<	#ifdef IS_MPI
598	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
624	<	MPIcheckPoint();
625	<	#endif // is_mpi
597	>	current_atom_ndx++;
598	>	}
599
600	<	if( the_globals->haveInitialConfig() ){
601	<
629	<	InitializeFromFile* fileInit;
630	<	#ifdef IS_MPI // is_mpi
631	<	if( worldRank == 0 ){
632	<	#endif //is_mpi
633	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
634	<	#ifdef IS_MPI
635	<	}else fileInit = new InitializeFromFile( NULL );
636	<	#endif
637	<	fileInit->read_xyz( simnfo ); // default velocities on
600	>	current_mol++;
601	>	current_comp_mol++;
602
603	<	delete fileInit;
604	<	}
605	<	else{
603	>	if (current_comp_mol >= components_nmol[current_comp]){
604	>	current_comp_mol = 0;
605	>	current_comp++;
606	>	}
607	>	}
608
643	–	#ifdef IS_MPI
609
610	<	// no init from bass
611	<
647	<	sprintf( painCave.errMsg,
648	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
649	<	painCave.isFatal;
650	<	simError();
651	<
652	<	#else
610	>	void SimSetup::gatherInfo(void){
611	>	int i;
612
613	<	initFromBass();
613	>	ensembleCase = -1;
614	>	ffCase = -1;
615
616	+	// set the easy ones first
617
618	<	#endif
619	<	}
618	>	for (i = 0; i < nInfo; i++){
619	>	info[i].target_temp = globals->getTargetTemp();
620	>	info[i].dt = globals->getDt();
621	>	info[i].run_time = globals->getRunTime();
622	>	}
623	>	n_components = globals->getNComponents();
624
660	–	#ifdef IS_MPI
661	–	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
662	–	MPIcheckPoint();
663	–	#endif // is_mpi
625
626	+	// get the forceField
627
628	<
667	<
668	<
628	>	strcpy(force_field, globals->getForceField());
629
630	<
631	<	#ifdef IS_MPI
672	<	if( worldRank == 0 ){
673	<	#endif // is_mpi
674	<
675	<	if( the_globals->haveFinalConfig() ){
676	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
677	<	}
678	<	else{
679	<	strcpy( simnfo->finalName, inFileName );
680	<	char* endTest;
681	<	int nameLength = strlen( simnfo->finalName );
682	<	endTest = &(simnfo->finalName[nameLength - 5]);
683	<	if( !strcmp( endTest, ".bass" ) ){
684	<	strcpy( endTest, ".eor" );
685	<	}
686	<	else if( !strcmp( endTest, ".BASS" ) ){
687	<	strcpy( endTest, ".eor" );
688	<	}
689	<	else{
690	<	endTest = &(simnfo->finalName[nameLength - 4]);
691	<	if( !strcmp( endTest, ".bss" ) ){
692	<	strcpy( endTest, ".eor" );
693	<	}
694	<	else if( !strcmp( endTest, ".mdl" ) ){
695	<	strcpy( endTest, ".eor" );
696	<	}
697	<	else{
698	<	strcat( simnfo->finalName, ".eor" );
699	<	}
700	<	}
701	<	}
702	<
703	<	// make the sample and status out names
704	<
705	<	strcpy( simnfo->sampleName, inFileName );
706	<	char* endTest;
707	<	int nameLength = strlen( simnfo->sampleName );
708	<	endTest = &(simnfo->sampleName[nameLength - 5]);
709	<	if( !strcmp( endTest, ".bass" ) ){
710	<	strcpy( endTest, ".dump" );
711	<	}
712	<	else if( !strcmp( endTest, ".BASS" ) ){
713	<	strcpy( endTest, ".dump" );
714	<	}
715	<	else{
716	<	endTest = &(simnfo->sampleName[nameLength - 4]);
717	<	if( !strcmp( endTest, ".bss" ) ){
718	<	strcpy( endTest, ".dump" );
719	<	}
720	<	else if( !strcmp( endTest, ".mdl" ) ){
721	<	strcpy( endTest, ".dump" );
722	<	}
723	<	else{
724	<	strcat( simnfo->sampleName, ".dump" );
725	<	}
726	<	}
727	<
728	<	strcpy( simnfo->statusName, inFileName );
729	<	nameLength = strlen( simnfo->statusName );
730	<	endTest = &(simnfo->statusName[nameLength - 5]);
731	<	if( !strcmp( endTest, ".bass" ) ){
732	<	strcpy( endTest, ".stat" );
733	<	}
734	<	else if( !strcmp( endTest, ".BASS" ) ){
735	<	strcpy( endTest, ".stat" );
736	<	}
737	<	else{
738	<	endTest = &(simnfo->statusName[nameLength - 4]);
739	<	if( !strcmp( endTest, ".bss" ) ){
740	<	strcpy( endTest, ".stat" );
741	<	}
742	<	else if( !strcmp( endTest, ".mdl" ) ){
743	<	strcpy( endTest, ".stat" );
744	<	}
745	<	else{
746	<	strcat( simnfo->statusName, ".stat" );
747	<	}
748	<	}
749	<
750	<	#ifdef IS_MPI
630	>	if (!strcasecmp(force_field, "DUFF")){
631	>	ffCase = FF_DUFF;
632		}
633	<	#endif // is_mpi
634	<
754	<	// set the status, sample, and themal kick times
755	<
756	<	if( the_globals->haveSampleTime() ){
757	<	simnfo->sampleTime = the_globals->getSampleTime();
758	<	simnfo->statusTime = simnfo->sampleTime;
759	<	simnfo->thermalTime = simnfo->sampleTime;
633	>	else if (!strcasecmp(force_field, "LJ")){
634	>	ffCase = FF_LJ;
635		}
636	+	else if (!strcasecmp(force_field, "EAM")){
637	+	ffCase = FF_EAM;
638	+	}
639	+	else if (!strcasecmp(force_field, "WATER")){
640	+	ffCase = FF_H2O;
641	+	}
642		else{
643	<	simnfo->sampleTime = the_globals->getRunTime();
644	<	simnfo->statusTime = simnfo->sampleTime;
645	<	simnfo->thermalTime = simnfo->sampleTime;
643	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
644	>	force_field);
645	>	painCave.isFatal = 1;
646	>	simError();
647		}
648
649	<	if( the_globals->haveStatusTime() ){
768	<	simnfo->statusTime = the_globals->getStatusTime();
769	<	}
649	>	// get the ensemble
650
651	<	if( the_globals->haveThermalTime() ){
652	<	simnfo->thermalTime = the_globals->getThermalTime();
651	>	strcpy(ensemble, globals->getEnsemble());
652	>
653	>	if (!strcasecmp(ensemble, "NVE")){
654	>	ensembleCase = NVE_ENS;
655		}
656	+	else if (!strcasecmp(ensemble, "NVT")){
657	+	ensembleCase = NVT_ENS;
658	+	}
659	+	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
660	+	ensembleCase = NPTi_ENS;
661	+	}
662	+	else if (!strcasecmp(ensemble, "NPTf")){
663	+	ensembleCase = NPTf_ENS;
664	+	}
665	+	else if (!strcasecmp(ensemble, "NPTxyz")){
666	+	ensembleCase = NPTxyz_ENS;
667	+	}
668	+	else{
669	+	sprintf(painCave.errMsg,
670	+	"SimSetup Warning. Unrecognized Ensemble -> %s \n"
671	+	"\treverting to NVE for this simulation.\n",
672	+	ensemble);
673	+	painCave.isFatal = 0;
674	+	simError();
675	+	strcpy(ensemble, "NVE");
676	+	ensembleCase = NVE_ENS;
677	+	}
678
679	<	// check for the temperature set flag
679	>	for (i = 0; i < nInfo; i++){
680	>	strcpy(info[i].ensemble, ensemble);
681
682	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
682	>	// get the mixing rule
683
684	+	strcpy(info[i].mixingRule, globals->getMixingRule());
685	+	info[i].usePBC = globals->getPBC();
686	+	}
687
688	<	// make the integrator
781	<
782	<
783	<	NVT*  myNVT = NULL;
784	<	NPTi* myNPTi = NULL;
785	<	NPTf* myNPTf = NULL;
786	<	switch( ensembleCase ){
688	>	// get the components and calculate the tot_nMol and indvidual n_mol
689
690	<	case NVE_ENS:
691	<	new NVE( simnfo, the_ff );
790	<	break;
690	>	the_components = globals->getComponents();
691	>	components_nmol = new int[n_components];
692
792	–	case NVT_ENS:
793	–	myNVT = new NVT( simnfo, the_ff );
794	–	myNVT->setTargetTemp(the_globals->getTargetTemp());
693
694	<	if (the_globals->haveTauThermostat())
695	<	myNVT->setTauThermostat(the_globals->getTauThermostat());
694	>	if (!globals->haveNMol()){
695	>	// we don't have the total number of molecules, so we assume it is
696	>	// given in each component
697
698	<	else {
699	<	sprintf( painCave.errMsg,
700	<	"SimSetup error: If you use the NVT\n"
701	<	"    ensemble, you must set tauThermostat.\n");
702	<	painCave.isFatal = 1;
703	<	simError();
698	>	tot_nmol = 0;
699	>	for (i = 0; i < n_components; i++){
700	>	if (!the_components[i]->haveNMol()){
701	>	// we have a problem
702	>	sprintf(painCave.errMsg,
703	>	"SimSetup Error. No global NMol or component NMol given.\n"
704	>	"\tCannot calculate the number of atoms.\n");
705	>	painCave.isFatal = 1;
706	>	simError();
707	>	}
708	>
709	>	tot_nmol += the_components[i]->getNMol();
710	>	components_nmol[i] = the_components[i]->getNMol();
711		}
712	<	break;
712	>	}
713	>	else{
714	>	sprintf(painCave.errMsg,
715	>	"SimSetup error.\n"
716	>	"\tSorry, the ability to specify total"
717	>	" nMols and then give molfractions in the components\n"
718	>	"\tis not currently supported."
719	>	" Please give nMol in the components.\n");
720	>	painCave.isFatal = 1;
721	>	simError();
722	>	}
723
724	<	case NPTi_ENS:
725	<	myNPTi = new NPTi( simnfo, the_ff );
726	<	myNPTi->setTargetTemp( the_globals->getTargetTemp());
724	>	//check whether sample time, status time, thermal time and reset time are divisble by dt
725	>	if (!isDivisible(globals->getSampleTime(), globals->getDt())){
726	>	sprintf(painCave.errMsg,
727	>	"Sample time is not divisible by dt.\n"
728	>	"\tThis will result in samples that are not uniformly\n"
729	>	"\tdistributed in time.  If this is a problem, change\n"
730	>	"\tyour sampleTime variable.\n");
731	>	painCave.isFatal = 0;
732	>	simError();
733	>	}
734
735	<	if (the_globals->haveTargetPressure())
736	<	myNPTi->setTargetPressure(the_globals->getTargetPressure());
737	<	else {
738	<	sprintf( painCave.errMsg,
739	<	"SimSetup error: If you use a constant pressure\n"
740	<	"    ensemble, you must set targetPressure in the BASS file.\n");
741	<	painCave.isFatal = 1;
742	<	simError();
735	>	if (globals->haveStatusTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
736	>	sprintf(painCave.errMsg,
737	>	"Status time is not divisible by dt.\n"
738	>	"\tThis will result in status reports that are not uniformly\n"
739	>	"\tdistributed in time.  If this is a problem, change \n"
740	>	"\tyour statusTime variable.\n");
741	>	painCave.isFatal = 0;
742	>	simError();
743	>	}
744	>
745	>	if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
746	>	sprintf(painCave.errMsg,
747	>	"Thermal time is not divisible by dt.\n"
748	>	"\tThis will result in thermalizations that are not uniformly\n"
749	>	"\tdistributed in time.  If this is a problem, change \n"
750	>	"\tyour thermalTime variable.\n");
751	>	painCave.isFatal = 0;
752	>	simError();
753	>	}
754	>
755	>	if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
756	>	sprintf(painCave.errMsg,
757	>	"Reset time is not divisible by dt.\n"
758	>	"\tThis will result in integrator resets that are not uniformly\n"
759	>	"\tdistributed in time.  If this is a problem, change\n"
760	>	"\tyour resetTime variable.\n");
761	>	painCave.isFatal = 0;
762	>	simError();
763	>	}
764	>
765	>	// set the status, sample, and thermal kick times
766	>
767	>	for (i = 0; i < nInfo; i++){
768	>	if (globals->haveSampleTime()){
769	>	info[i].sampleTime = globals->getSampleTime();
770	>	info[i].statusTime = info[i].sampleTime;
771	>	info[i].thermalTime = info[i].sampleTime;
772		}
821	–
822	–	if( the_globals->haveTauThermostat() )
823	–	myNPTi->setTauThermostat( the_globals->getTauThermostat() );
773		else{
774	<	sprintf( painCave.errMsg,
775	<	"SimSetup error: If you use an NPT\n"
776	<	"    ensemble, you must set tauThermostat.\n");
828	<	painCave.isFatal = 1;
829	<	simError();
774	>	info[i].sampleTime = globals->getRunTime();
775	>	info[i].statusTime = info[i].sampleTime;
776	>	info[i].thermalTime = info[i].sampleTime;
777		}
778
779	<	if( the_globals->haveTauBarostat() )
780	<	myNPTi->setTauBarostat( the_globals->getTauBarostat() );
834	<	else{
835	<	sprintf( painCave.errMsg,
836	<	"SimSetup error: If you use an NPT\n"
837	<	"    ensemble, you must set tauBarostat.\n");
838	<	painCave.isFatal = 1;
839	<	simError();
779	>	if (globals->haveStatusTime()){
780	>	info[i].statusTime = globals->getStatusTime();
781		}
841	–	break;
782
783	<	case NPTf_ENS:
784	<	myNPTf = new NPTf( simnfo, the_ff );
845	<	myNPTf->setTargetTemp( the_globals->getTargetTemp());
846	<
847	<	if (the_globals->haveTargetPressure())
848	<	myNPTf->setTargetPressure(the_globals->getTargetPressure());
849	<	else {
850	<	sprintf( painCave.errMsg,
851	<	"SimSetup error: If you use a constant pressure\n"
852	<	"    ensemble, you must set targetPressure in the BASS file.\n");
853	<	painCave.isFatal = 1;
854	<	simError();
855	<	}
856	<
857	<	if( the_globals->haveTauThermostat() )
858	<	myNPTf->setTauThermostat( the_globals->getTauThermostat() );
859	<	else{
860	<	sprintf( painCave.errMsg,
861	<	"SimSetup error: If you use an NPT\n"
862	<	"    ensemble, you must set tauThermostat.\n");
863	<	painCave.isFatal = 1;
864	<	simError();
783	>	if (globals->haveThermalTime()){
784	>	info[i].thermalTime = globals->getThermalTime();
785		}
786
787	<	if( the_globals->haveTauBarostat() )
788	<	myNPTf->setTauBarostat( the_globals->getTauBarostat() );
789	<	else{
790	<	sprintf( painCave.errMsg,
871	<	"SimSetup error: If you use an NPT\n"
872	<	"    ensemble, you must set tauBarostat.\n");
873	<	painCave.isFatal = 1;
874	<	simError();
787	>	info[i].resetIntegrator = 0;
788	>	if( globals->haveResetTime() ){
789	>	info[i].resetTime = globals->getResetTime();
790	>	info[i].resetIntegrator = 1;
791		}
792	<	break;
792	>
793	>	// check for the temperature set flag
794
795	<
795	>	if (globals->haveTempSet())
796	>	info[i].setTemp = globals->getTempSet();
797
798	<	default:
799	<	sprintf( painCave.errMsg,
800	<	"SimSetup Error. Unrecognized ensemble in case statement.\n");
801	<	painCave.isFatal = 1;
802	<	simError();
798	>	// check for the extended State init
799	>
800	>	info[i].useInitXSstate = globals->getUseInitXSstate();
801	>	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
802	>
803		}
804	+
805	+	//setup seed for random number generator
806	+	int seedValue;
807
808	+	if (globals->haveSeed()){
809	+	seedValue = globals->getSeed();
810
811	<	#ifdef IS_MPI
812	<	mpiSim->mpiRefresh();
811	>	if(seedValue / 1E9 == 0){
812	>	sprintf(painCave.errMsg,
813	>	"Seed for sprng library should contain at least 9 digits\n"
814	>	"OOPSE will generate a seed for user\n");
815	>	painCave.isFatal = 0;
816	>	simError();
817	>
818	>	//using seed generated by system instead of invalid seed set by user
819	>	#ifndef IS_MPI
820	>	seedValue = make_sprng_seed();
821	>	#else
822	>	if (worldRank == 0){
823	>	seedValue = make_sprng_seed();
824	>	}
825	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
826	>	#endif
827	>	}
828	>	}//end of if branch of globals->haveSeed()
829	>	else{
830	>
831	>	#ifndef IS_MPI
832	>	seedValue = make_sprng_seed();
833	>	#else
834	>	if (worldRank == 0){
835	>	seedValue = make_sprng_seed();
836	>	}
837	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
838		#endif
839	+	}//end of globals->haveSeed()
840
841	<	// initialize the Fortran
842	<
894	<
895	<	simnfo->refreshSim();
896	<
897	<	if( !strcmp( simnfo->mixingRule, "standard") ){
898	<	the_ff->initForceField( LB_MIXING_RULE );
841	>	for (int i = 0; i < nInfo; i++){
842	>	info[i].setSeed(seedValue);
843		}
900	–	else if( !strcmp( simnfo->mixingRule, "explicit") ){
901	–	the_ff->initForceField( EXPLICIT_MIXING_RULE );
902	–	}
903	–	else{
904	–	sprintf( painCave.errMsg,
905	–	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
906	–	simnfo->mixingRule );
907	–	painCave.isFatal = 1;
908	–	simError();
909	–	}
844
911	–
845		#ifdef IS_MPI
846	<	strcpy( checkPointMsg,
914	<	"Successfully intialized the mixingRule for Fortran." );
846	>	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
847		MPIcheckPoint();
848		#endif // is_mpi
849		}
850
851
852	<	void SimSetup::makeMolecules( void ){
852	>	void SimSetup::finalInfoCheck(void){
853	>	int index;
854	>	int usesDipoles;
855	>	int i;
856
857	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
858	<	molInit info;
924	<	DirectionalAtom* dAtom;
925	<	LinkedAssign* extras;
926	<	LinkedAssign* current_extra;
927	<	AtomStamp* currentAtom;
928	<	BondStamp* currentBond;
929	<	BendStamp* currentBend;
930	<	TorsionStamp* currentTorsion;
857	>	for (i = 0; i < nInfo; i++){
858	>	// check electrostatic parameters
859
860	<	bond_pair* theBonds;
861	<	bend_set* theBends;
862	<	torsion_set* theTorsions;
860	>	index = 0;
861	>	usesDipoles = 0;
862	>	while ((index < info[i].n_atoms) && !usesDipoles){
863	>	usesDipoles = (info[i].atoms[index])->hasDipole();
864	>	index++;
865	>	}
866
867	<
868	<	//init the forceField paramters
867	>	#ifdef IS_MPI
868	>	int myUse = usesDipoles;
869	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
870	>	#endif //is_mpi
871
872	<	the_ff->readParams();
872	>	double theEcr, theEst;
873
874	<
875	<	// init the atoms
874	>	if (globals->getUseRF()){
875	>	info[i].useReactionField = 1;
876
877	<	double ux, uy, uz, u, uSqr;
878	<
879	<	atomOffset = 0;
880	<	excludeOffset = 0;
881	<	for(i=0; i<simnfo->n_mol; i++){
882	<
883	<	stampID = the_molecules[i].getStampID();
884	<
952	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
953	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
954	<	info.nBends    = comp_stamps[stampID]->getNBends();
955	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
956	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
957	<
958	<	info.myAtoms = &the_atoms[atomOffset];
959	<	info.myExcludes = &the_excludes[excludeOffset];
960	<	info.myBonds = new Bond*[info.nBonds];
961	<	info.myBends = new Bend*[info.nBends];
962	<	info.myTorsions = new Torsion*[info.nTorsions];
963	<
964	<	theBonds = new bond_pair[info.nBonds];
965	<	theBends = new bend_set[info.nBends];
966	<	theTorsions = new torsion_set[info.nTorsions];
967	<
968	<	// make the Atoms
969	<
970	<	for(j=0; j<info.nAtoms; j++){
971	<
972	<	currentAtom = comp_stamps[stampID]->getAtom( j );
973	<	if( currentAtom->haveOrientation() ){
974	<
975	<	dAtom = new DirectionalAtom(j + atomOffset);
976	<	simnfo->n_oriented++;
977	<	info.myAtoms[j] = dAtom;
978	<
979	<	ux = currentAtom->getOrntX();
980	<	uy = currentAtom->getOrntY();
981	<	uz = currentAtom->getOrntZ();
982	<
983	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
984	<
985	<	u = sqrt( uSqr );
986	<	ux = ux / u;
987	<	uy = uy / u;
988	<	uz = uz / u;
989	<
990	<	dAtom->setSUx( ux );
991	<	dAtom->setSUy( uy );
992	<	dAtom->setSUz( uz );
877	>	if (!globals->haveECR()){
878	>	sprintf(painCave.errMsg,
879	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
880	>	"\tOOPSE will use a default value of 15.0 angstroms"
881	>	"\tfor the electrostaticCutoffRadius.\n");
882	>	painCave.isFatal = 0;
883	>	simError();
884	>	theEcr = 15.0;
885		}
886		else{
887	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
887	>	theEcr = globals->getECR();
888		}
997	–	info.myAtoms[j]->setType( currentAtom->getType() );
998	–
999	–	#ifdef IS_MPI
1000	–
1001	–	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
1002	–
1003	–	#endif // is_mpi
1004	–	}
1005	–
1006	–	// make the bonds
1007	–	for(j=0; j<info.nBonds; j++){
1008	–
1009	–	currentBond = comp_stamps[stampID]->getBond( j );
1010	–	theBonds[j].a = currentBond->getA() + atomOffset;
1011	–	theBonds[j].b = currentBond->getB() + atomOffset;
889
890	<	exI = theBonds[j].a;
891	<	exJ = theBonds[j].b;
892	<
893	<	// exclude_I must always be the smaller of the pair
894	<	if( exI > exJ ){
895	<	tempEx = exI;
896	<	exI = exJ;
897	<	exJ = tempEx;
890	>	if (!globals->haveEST()){
891	>	sprintf(painCave.errMsg,
892	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
893	>	"\tOOPSE will use a default value of\n"
894	>	"\t0.05 * electrostaticCutoffRadius\n"
895	>	"\tfor the electrostaticSkinThickness\n");
896	>	painCave.isFatal = 0;
897	>	simError();
898	>	theEst = 0.05 * theEcr;
899		}
900	<	#ifdef IS_MPI
901	<	tempEx = exI;
902	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
1025	<	tempEx = exJ;
1026	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1027	<
1028	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1029	<	#else  // isn't MPI
900	>	else{
901	>	theEst = globals->getEST();
902	>	}
903
904	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1032	<	#endif  //is_mpi
1033	<	}
1034	<	excludeOffset += info.nBonds;
904	>	info[i].setDefaultEcr(theEcr, theEst);
905
906	<	//make the bends
907	<	for(j=0; j<info.nBends; j++){
908	<
909	<	currentBend = comp_stamps[stampID]->getBend( j );
910	<	theBends[j].a = currentBend->getA() + atomOffset;
911	<	theBends[j].b = currentBend->getB() + atomOffset;
912	<	theBends[j].c = currentBend->getC() + atomOffset;
1043	<
1044	<	if( currentBend->haveExtras() ){
1045	<
1046	<	extras = currentBend->getExtras();
1047	<	current_extra = extras;
1048	<
1049	<	while( current_extra != NULL ){
1050	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
1051	<
1052	<	switch( current_extra->getType() ){
1053	<
1054	<	case 0:
1055	<	theBends[j].ghost =
1056	<	current_extra->getInt() + atomOffset;
1057	<	theBends[j].isGhost = 1;
1058	<	break;
1059	<
1060	<	case 1:
1061	<	theBends[j].ghost =
1062	<	(int)current_extra->getDouble() + atomOffset;
1063	<	theBends[j].isGhost = 1;
1064	<	break;
1065	<
1066	<	default:
1067	<	sprintf( painCave.errMsg,
1068	<	"SimSetup Error: ghostVectorSource was neither a "
1069	<	"double nor an int.\n"
1070	<	"-->Bend[%d] in %s\n",
1071	<	j, comp_stamps[stampID]->getID() );
1072	<	painCave.isFatal = 1;
1073	<	simError();
1074	<	}
1075	<	}
1076	<
1077	<	else{
1078	<
1079	<	sprintf( painCave.errMsg,
1080	<	"SimSetup Error: unhandled bend assignment:\n"
1081	<	"    -->%s in Bend[%d] in %s\n",
1082	<	current_extra->getlhs(),
1083	<	j, comp_stamps[stampID]->getID() );
1084	<	painCave.isFatal = 1;
1085	<	simError();
1086	<	}
1087	<
1088	<	current_extra = current_extra->getNext();
1089	<	}
906	>	if (!globals->haveDielectric()){
907	>	sprintf(painCave.errMsg,
908	>	"SimSetup Error: No Dielectric constant was set.\n"
909	>	"\tYou are trying to use Reaction Field without"
910	>	"\tsetting a dielectric constant!\n");
911	>	painCave.isFatal = 1;
912	>	simError();
913		}
914	<
915	<	if( !theBends[j].isGhost ){
916	<
917	<	exI = theBends[j].a;
918	<	exJ = theBends[j].c;
919	<	}
920	<	else{
914	>	info[i].dielectric = globals->getDielectric();
915	>	}
916	>	else{
917	>	if (usesDipoles){
918	>	if (!globals->haveECR()){
919	>	sprintf(painCave.errMsg,
920	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
921	>	"\tOOPSE will use a default value of 15.0 angstroms"
922	>	"\tfor the electrostaticCutoffRadius.\n");
923	>	painCave.isFatal = 0;
924	>	simError();
925	>	theEcr = 15.0;
926	>	}
927	>	else{
928	>	theEcr = globals->getECR();
929	>	}
930
931	<	exI = theBends[j].a;
932	<	exJ = theBends[j].b;
931	>	if (!globals->haveEST()){
932	>	sprintf(painCave.errMsg,
933	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
934	>	"\tOOPSE will use a default value of\n"
935	>	"\t0.05 * electrostaticCutoffRadius\n"
936	>	"\tfor the electrostaticSkinThickness\n");
937	>	painCave.isFatal = 0;
938	>	simError();
939	>	theEst = 0.05 * theEcr;
940	>	}
941	>	else{
942	>	theEst = globals->getEST();
943	>	}
944	>
945	>	info[i].setDefaultEcr(theEcr, theEst);
946		}
1102	–
1103	–	// exclude_I must always be the smaller of the pair
1104	–	if( exI > exJ ){
1105	–	tempEx = exI;
1106	–	exI = exJ;
1107	–	exJ = tempEx;
1108	–	}
1109	–	#ifdef IS_MPI
1110	–	tempEx = exI;
1111	–	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
1112	–	tempEx = exJ;
1113	–	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1114	–
1115	–	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1116	–	#else  // isn't MPI
1117	–	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1118	–	#endif  //is_mpi
947		}
948	<	excludeOffset += info.nBends;
1121	<
1122	<	for(j=0; j<info.nTorsions; j++){
1123	<
1124	<	currentTorsion = comp_stamps[stampID]->getTorsion( j );
1125	<	theTorsions[j].a = currentTorsion->getA() + atomOffset;
1126	<	theTorsions[j].b = currentTorsion->getB() + atomOffset;
1127	<	theTorsions[j].c = currentTorsion->getC() + atomOffset;
1128	<	theTorsions[j].d = currentTorsion->getD() + atomOffset;
1129	<
1130	<	exI = theTorsions[j].a;
1131	<	exJ = theTorsions[j].d;
1132	<
1133	<	// exclude_I must always be the smaller of the pair
1134	<	if( exI > exJ ){
1135	<	tempEx = exI;
1136	<	exI = exJ;
1137	<	exJ = tempEx;
1138	<	}
948	>	}
949		#ifdef IS_MPI
950	<	tempEx = exI;
951	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
952	<	tempEx = exJ;
953	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
954	<
955	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
956	<	#else  // isn't MPI
1147	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1148	<	#endif  //is_mpi
1149	<	}
1150	<	excludeOffset += info.nTorsions;
950	>	strcpy(checkPointMsg, "post processing checks out");
951	>	MPIcheckPoint();
952	>	#endif // is_mpi
953	>	}
954	>
955	>	void SimSetup::initSystemCoords(void){
956	>	int i;
957
958	<
1153	<	// send the arrays off to the forceField for init.
958	>	char* inName;
959
960	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
1156	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
1157	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
1158	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
960	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
961
962	+	for (i = 0; i < info[0].n_atoms; i++)
963	+	info[0].atoms[i]->setCoords();
964
965	<	the_molecules[i].initialize( info );
965	>	if (globals->haveInitialConfig()){
966	>	InitializeFromFile* fileInit;
967	>	#ifdef IS_MPI // is_mpi
968	>	if (worldRank == 0){
969	>	#endif //is_mpi
970	>	inName = globals->getInitialConfig();
971	>	fileInit = new InitializeFromFile(inName);
972	>	#ifdef IS_MPI
973	>	}
974	>	else
975	>	fileInit = new InitializeFromFile(NULL);
976	>	#endif
977	>	fileInit->readInit(info); // default velocities on
978
979	<
1164	<	atomOffset += info.nAtoms;
1165	<	delete[] theBonds;
1166	<	delete[] theBends;
1167	<	delete[] theTorsions;
979	>	delete fileInit;
980		}
981	+	else{
982	+
983	+	// no init from bass
984	+
985	+	sprintf(painCave.errMsg,
986	+	"Cannot intialize a simulation without an initial configuration file.\n");
987	+	painCave.isFatal = 1;;
988	+	simError();
989	+
990	+	}
991
992		#ifdef IS_MPI
993	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
993	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
994		MPIcheckPoint();
995		#endif // is_mpi
996	+	}
997
1175	–	// clean up the forcefield
1176	–	the_ff->calcRcut();
1177	–	the_ff->cleanMe();
998
999	<	}
999	>	void SimSetup::makeOutNames(void){
1000	>	int k;
1001
1181	–	void SimSetup::initFromBass( void ){
1002
1003	<	int i, j, k;
1004	<	int n_cells;
1005	<	double cellx, celly, cellz;
1006	<	double temp1, temp2, temp3;
1187	<	int n_per_extra;
1188	<	int n_extra;
1189	<	int have_extra, done;
1003	>	for (k = 0; k < nInfo; k++){
1004	>	#ifdef IS_MPI
1005	>	if (worldRank == 0){
1006	>	#endif // is_mpi
1007
1008	<	temp1 = (double)tot_nmol / 4.0;
1009	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
1010	<	temp3 = ceil( temp2 );
1008	>	if (globals->haveFinalConfig()){
1009	>	strcpy(info[k].finalName, globals->getFinalConfig());
1010	>	}
1011	>	else{
1012	>	strcpy(info[k].finalName, inFileName);
1013	>	char* endTest;
1014	>	int nameLength = strlen(info[k].finalName);
1015	>	endTest = &(info[k].finalName[nameLength - 5]);
1016	>	if (!strcmp(endTest, ".bass")){
1017	>	strcpy(endTest, ".eor");
1018	>	}
1019	>	else if (!strcmp(endTest, ".BASS")){
1020	>	strcpy(endTest, ".eor");
1021	>	}
1022	>	else{
1023	>	endTest = &(info[k].finalName[nameLength - 4]);
1024	>	if (!strcmp(endTest, ".bss")){
1025	>	strcpy(endTest, ".eor");
1026	>	}
1027	>	else if (!strcmp(endTest, ".mdl")){
1028	>	strcpy(endTest, ".eor");
1029	>	}
1030	>	else{
1031	>	strcat(info[k].finalName, ".eor");
1032	>	}
1033	>	}
1034	>	}
1035
1036	<	have_extra =0;
1196	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1197	<	have_extra =1;
1036	>	// make the sample and status out names
1037
1038	<	n_cells = (int)temp3 - 1;
1039	<	cellx = simnfo->boxLx / temp3;
1040	<	celly = simnfo->boxLy / temp3;
1041	<	cellz = simnfo->boxLz / temp3;
1042	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1043	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1044	<	n_per_extra = (int)ceil( temp1 );
1038	>	strcpy(info[k].sampleName, inFileName);
1039	>	char* endTest;
1040	>	int nameLength = strlen(info[k].sampleName);
1041	>	endTest = &(info[k].sampleName[nameLength - 5]);
1042	>	if (!strcmp(endTest, ".bass")){
1043	>	strcpy(endTest, ".dump");
1044	>	}
1045	>	else if (!strcmp(endTest, ".BASS")){
1046	>	strcpy(endTest, ".dump");
1047	>	}
1048	>	else{
1049	>	endTest = &(info[k].sampleName[nameLength - 4]);
1050	>	if (!strcmp(endTest, ".bss")){
1051	>	strcpy(endTest, ".dump");
1052	>	}
1053	>	else if (!strcmp(endTest, ".mdl")){
1054	>	strcpy(endTest, ".dump");
1055	>	}
1056	>	else{
1057	>	strcat(info[k].sampleName, ".dump");
1058	>	}
1059	>	}
1060
1061	<	if( n_per_extra > 4){
1062	<	sprintf( painCave.errMsg,
1063	<	"SimSetup error. There has been an error in constructing"
1064	<	" the non-complete lattice.\n" );
1065	<	painCave.isFatal = 1;
1066	<	simError();
1061	>	strcpy(info[k].statusName, inFileName);
1062	>	nameLength = strlen(info[k].statusName);
1063	>	endTest = &(info[k].statusName[nameLength - 5]);
1064	>	if (!strcmp(endTest, ".bass")){
1065	>	strcpy(endTest, ".stat");
1066	>	}
1067	>	else if (!strcmp(endTest, ".BASS")){
1068	>	strcpy(endTest, ".stat");
1069	>	}
1070	>	else{
1071	>	endTest = &(info[k].statusName[nameLength - 4]);
1072	>	if (!strcmp(endTest, ".bss")){
1073	>	strcpy(endTest, ".stat");
1074	>	}
1075	>	else if (!strcmp(endTest, ".mdl")){
1076	>	strcpy(endTest, ".stat");
1077	>	}
1078	>	else{
1079	>	strcat(info[k].statusName, ".stat");
1080	>	}
1081	>	}
1082	>
1083	>	#ifdef IS_MPI
1084	>
1085		}
1086	+	#endif // is_mpi
1087		}
1088	<	else{
1216	<	n_cells = (int)temp3;
1217	<	cellx = simnfo->boxLx / temp3;
1218	<	celly = simnfo->boxLy / temp3;
1219	<	cellz = simnfo->boxLz / temp3;
1220	<	}
1088	>	}
1089
1222	–	current_mol = 0;
1223	–	current_comp_mol = 0;
1224	–	current_comp = 0;
1225	–	current_atom_ndx = 0;
1090
1091	<	for( i=0; i < n_cells ; i++ ){
1092	<	for( j=0; j < n_cells; j++ ){
1229	<	for( k=0; k < n_cells; k++ ){
1091	>	void SimSetup::sysObjectsCreation(void){
1092	>	int i, k;
1093
1094	<	makeElement( i * cellx,
1232	<	j * celly,
1233	<	k * cellz );
1094	>	// create the forceField
1095
1096	<	makeElement( i * cellx + 0.5 * cellx,
1236	<	j * celly + 0.5 * celly,
1237	<	k * cellz );
1096	>	createFF();
1097
1098	<	makeElement( i * cellx,
1240	<	j * celly + 0.5 * celly,
1241	<	k * cellz + 0.5 * cellz );
1098	>	// extract componentList
1099
1100	<	makeElement( i * cellx + 0.5 * cellx,
1101	<	j * celly,
1102	<	k * cellz + 0.5 * cellz );
1103	<	}
1100	>	compList();
1101	>
1102	>	// calc the number of atoms, bond, bends, and torsions
1103	>
1104	>	calcSysValues();
1105	>
1106	>	#ifdef IS_MPI
1107	>	// divide the molecules among the processors
1108	>
1109	>	mpiMolDivide();
1110	>	#endif //is_mpi
1111	>
1112	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1113	>
1114	>	makeSysArrays();
1115	>
1116	>	// make and initialize the molecules (all but atomic coordinates)
1117	>
1118	>	makeMolecules();
1119	>
1120	>	for (k = 0; k < nInfo; k++){
1121	>	info[k].identArray = new int[info[k].n_atoms];
1122	>	for (i = 0; i < info[k].n_atoms; i++){
1123	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1124		}
1125		}
1126	+	}
1127
1250	–	if( have_extra ){
1251	–	done = 0;
1128
1129	<	int start_ndx;
1130	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1131	<	for( j=0; j < (n_cells+1) && !done; j++ ){
1129	>	void SimSetup::createFF(void){
1130	>	switch (ffCase){
1131	>	case FF_DUFF:
1132	>	the_ff = new DUFF();
1133	>	break;
1134
1135	<	if( i < n_cells ){
1135	>	case FF_LJ:
1136	>	the_ff = new LJFF();
1137	>	break;
1138
1139	<	if( j < n_cells ){
1140	<	start_ndx = n_cells;
1141	<	}
1262	<	else start_ndx = 0;
1263	<	}
1264	<	else start_ndx = 0;
1139	>	case FF_EAM:
1140	>	the_ff = new EAM_FF();
1141	>	break;
1142
1143	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
1143	>	case FF_H2O:
1144	>	the_ff = new WATER();
1145	>	break;
1146
1147	<	makeElement( i * cellx,
1148	<	j * celly,
1149	<	k * cellz );
1150	<	done = ( current_mol >= tot_nmol );
1147	>	default:
1148	>	sprintf(painCave.errMsg,
1149	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1150	>	painCave.isFatal = 1;
1151	>	simError();
1152	>	}
1153
1154	<	if( !done && n_per_extra > 1 ){
1155	<	makeElement( i * cellx + 0.5 * cellx,
1156	<	j * celly + 0.5 * celly,
1157	<	k * cellz );
1158	<	done = ( current_mol >= tot_nmol );
1278	<	}
1154	>	#ifdef IS_MPI
1155	>	strcpy(checkPointMsg, "ForceField creation successful");
1156	>	MPIcheckPoint();
1157	>	#endif // is_mpi
1158	>	}
1159
1280	–	if( !done && n_per_extra > 2){
1281	–	makeElement( i * cellx,
1282	–	j * celly + 0.5 * celly,
1283	–	k * cellz + 0.5 * cellz );
1284	–	done = ( current_mol >= tot_nmol );
1285	–	}
1160
1161	<	if( !done && n_per_extra > 3){
1162	<	makeElement( i * cellx + 0.5 * cellx,
1163	<	j * celly,
1164	<	k * cellz + 0.5 * cellz );
1165	<	done = ( current_mol >= tot_nmol );
1166	<	}
1167	<	}
1161	>	void SimSetup::compList(void){
1162	>	int i;
1163	>	char* id;
1164	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1165	>	LinkedMolStamp* currentStamp = NULL;
1166	>	comp_stamps = new MoleculeStamp * [n_components];
1167	>
1168	>	// make an array of molecule stamps that match the components used.
1169	>	// also extract the used stamps out into a separate linked list
1170	>
1171	>	for (i = 0; i < nInfo; i++){
1172	>	info[i].nComponents = n_components;
1173	>	info[i].componentsNmol = components_nmol;
1174	>	info[i].compStamps = comp_stamps;
1175	>	info[i].headStamp = headStamp;
1176	>	}
1177	>
1178	>
1179	>	for (i = 0; i < n_components; i++){
1180	>	id = the_components[i]->getType();
1181	>	comp_stamps[i] = NULL;
1182	>
1183	>	// check to make sure the component isn't already in the list
1184	>
1185	>	comp_stamps[i] = headStamp->match(id);
1186	>	if (comp_stamps[i] == NULL){
1187	>	// extract the component from the list;
1188	>
1189	>	currentStamp = stamps->extractMolStamp(id);
1190	>	if (currentStamp == NULL){
1191	>	sprintf(painCave.errMsg,
1192	>	"SimSetup error: Component \"%s\" was not found in the "
1193	>	"list of declared molecules\n",
1194	>	id);
1195	>	painCave.isFatal = 1;
1196	>	simError();
1197		}
1198	+
1199	+	headStamp->add(currentStamp);
1200	+	comp_stamps[i] = headStamp->match(id);
1201		}
1202		}
1203
1204	+	#ifdef IS_MPI
1205	+	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1206	+	MPIcheckPoint();
1207	+	#endif // is_mpi
1208	+	}
1209
1210	<	for( i=0; i<simnfo->n_atoms; i++ ){
1211	<	simnfo->atoms[i]->set_vx( 0.0 );
1212	<	simnfo->atoms[i]->set_vy( 0.0 );
1213	<	simnfo->atoms[i]->set_vz( 0.0 );
1210	>	void SimSetup::calcSysValues(void){
1211	>	int i;
1212	>
1213	>	int* molMembershipArray;
1214	>
1215	>	tot_atoms = 0;
1216	>	tot_bonds = 0;
1217	>	tot_bends = 0;
1218	>	tot_torsions = 0;
1219	>	for (i = 0; i < n_components; i++){
1220	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1221	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1222	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1223	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1224		}
1304	–	}
1225
1226	<	void SimSetup::makeElement( double x, double y, double z ){
1226	>	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1227	>	molMembershipArray = new int[tot_atoms];
1228
1229	<	int k;
1230	<	AtomStamp* current_atom;
1231	<	DirectionalAtom* dAtom;
1232	<	double rotMat[3][3];
1229	>	for (i = 0; i < nInfo; i++){
1230	>	info[i].n_atoms = tot_atoms;
1231	>	info[i].n_bonds = tot_bonds;
1232	>	info[i].n_bends = tot_bends;
1233	>	info[i].n_torsions = tot_torsions;
1234	>	info[i].n_SRI = tot_SRI;
1235	>	info[i].n_mol = tot_nmol;
1236
1237	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
1237	>	info[i].molMembershipArray = molMembershipArray;
1238	>	}
1239	>	}
1240
1241	<	current_atom = comp_stamps[current_comp]->getAtom( k );
1316	<	if( !current_atom->havePosition() ){
1317	<	sprintf( painCave.errMsg,
1318	<	"SimSetup:initFromBass error.\n"
1319	<	"\tComponent %s, atom %s does not have a position specified.\n"
1320	<	"\tThe initialization routine is unable to give a start"
1321	<	" position.\n",
1322	<	comp_stamps[current_comp]->getID(),
1323	<	current_atom->getType() );
1324	<	painCave.isFatal = 1;
1325	<	simError();
1326	<	}
1241	>	#ifdef IS_MPI
1242
1243	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
1244	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
1245	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
1243	>	void SimSetup::mpiMolDivide(void){
1244	>	int i, j, k;
1245	>	int localMol, allMol;
1246	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1247
1248	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
1248	>	mpiSim = new mpiSimulation(info);
1249
1250	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
1250	>	globalIndex = mpiSim->divideLabor();
1251
1252	<	rotMat[0][0] = 1.0;
1337	<	rotMat[0][1] = 0.0;
1338	<	rotMat[0][2] = 0.0;
1252	>	// set up the local variables
1253
1254	<	rotMat[1][0] = 0.0;
1255	<	rotMat[1][1] = 1.0;
1342	<	rotMat[1][2] = 0.0;
1254	>	mol2proc = mpiSim->getMolToProcMap();
1255	>	molCompType = mpiSim->getMolComponentType();
1256
1257	<	rotMat[2][0] = 0.0;
1258	<	rotMat[2][1] = 0.0;
1259	<	rotMat[2][2] = 1.0;
1257	>	allMol = 0;
1258	>	localMol = 0;
1259	>	local_atoms = 0;
1260	>	local_bonds = 0;
1261	>	local_bends = 0;
1262	>	local_torsions = 0;
1263	>	globalAtomIndex = 0;
1264
1265	<	dAtom->setA( rotMat );
1265	>
1266	>	for (i = 0; i < n_components; i++){
1267	>	for (j = 0; j < components_nmol[i]; j++){
1268	>	if (mol2proc[allMol] == worldRank){
1269	>	local_atoms += comp_stamps[i]->getNAtoms();
1270	>	local_bonds += comp_stamps[i]->getNBonds();
1271	>	local_bends += comp_stamps[i]->getNBends();
1272	>	local_torsions += comp_stamps[i]->getNTorsions();
1273	>	localMol++;
1274	>	}
1275	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1276	>	info[0].molMembershipArray[globalAtomIndex] = allMol;
1277	>	globalAtomIndex++;
1278	>	}
1279	>
1280	>	allMol++;
1281		}
1282	+	}
1283	+	local_SRI = local_bonds + local_bends + local_torsions;
1284
1285	<	current_atom_ndx++;
1285	>	info[0].n_atoms = mpiSim->getMyNlocal();
1286	>
1287	>	if (local_atoms != info[0].n_atoms){
1288	>	sprintf(painCave.errMsg,
1289	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1290	>	"\tlocalAtom (%d) are not equal.\n",
1291	>	info[0].n_atoms, local_atoms);
1292	>	painCave.isFatal = 1;
1293	>	simError();
1294		}
1295
1296	<	current_mol++;
1297	<	current_comp_mol++;
1296	>	info[0].n_bonds = local_bonds;
1297	>	info[0].n_bends = local_bends;
1298	>	info[0].n_torsions = local_torsions;
1299	>	info[0].n_SRI = local_SRI;
1300	>	info[0].n_mol = localMol;
1301
1302	<	if( current_comp_mol >= components_nmol[current_comp] ){
1302	>	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1303	>	MPIcheckPoint();
1304	>	}
1305
1306	<	current_comp_mol = 0;
1307	<	current_comp++;
1306	>	#endif // is_mpi
1307	>
1308	>
1309	>	void SimSetup::makeSysArrays(void){
1310	>
1311	>	#ifndef IS_MPI
1312	>	int k, j;
1313	>	#endif // is_mpi
1314	>	int i, l;
1315	>
1316	>	Atom** the_atoms;
1317	>	Molecule* the_molecules;
1318	>	Exclude** the_excludes;
1319	>
1320	>
1321	>	for (l = 0; l < nInfo; l++){
1322	>	// create the atom and short range interaction arrays
1323	>
1324	>	the_atoms = new Atom * [info[l].n_atoms];
1325	>	the_molecules = new Molecule[info[l].n_mol];
1326	>	int molIndex;
1327	>
1328	>	// initialize the molecule's stampID's
1329	>
1330	>	#ifdef IS_MPI
1331	>
1332	>
1333	>	molIndex = 0;
1334	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1335	>	if (mol2proc[i] == worldRank){
1336	>	the_molecules[molIndex].setStampID(molCompType[i]);
1337	>	the_molecules[molIndex].setMyIndex(molIndex);
1338	>	the_molecules[molIndex].setGlobalIndex(i);
1339	>	molIndex++;
1340	>	}
1341	>	}
1342	>
1343	>	#else // is_mpi
1344	>
1345	>	molIndex = 0;
1346	>	globalAtomIndex = 0;
1347	>	for (i = 0; i < n_components; i++){
1348	>	for (j = 0; j < components_nmol[i]; j++){
1349	>	the_molecules[molIndex].setStampID(i);
1350	>	the_molecules[molIndex].setMyIndex(molIndex);
1351	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1352	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1353	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1354	>	globalAtomIndex++;
1355	>	}
1356	>	molIndex++;
1357	>	}
1358	>	}
1359	>
1360	>
1361	>	#endif // is_mpi
1362	>
1363	>
1364	>	if (info[l].n_SRI){
1365	>	Exclude::createArray(info[l].n_SRI);
1366	>	the_excludes = new Exclude * [info[l].n_SRI];
1367	>	for (int ex = 0; ex < info[l].n_SRI; ex++){
1368	>	the_excludes[ex] = new Exclude(ex);
1369	>	}
1370	>	info[l].globalExcludes = new int;
1371	>	info[l].n_exclude = info[l].n_SRI;
1372	>	}
1373	>	else{
1374	>	Exclude::createArray(1);
1375	>	the_excludes = new Exclude * ;
1376	>	the_excludes[0] = new Exclude(0);
1377	>	the_excludes[0]->setPair(0, 0);
1378	>	info[l].globalExcludes = new int;
1379	>	info[l].globalExcludes[0] = 0;
1380	>	info[l].n_exclude = 0;
1381	>	}
1382	>
1383	>	// set the arrays into the SimInfo object
1384	>
1385	>	info[l].atoms = the_atoms;
1386	>	info[l].molecules = the_molecules;
1387	>	info[l].nGlobalExcludes = 0;
1388	>	info[l].excludes = the_excludes;
1389	>
1390	>	the_ff->setSimInfo(info);
1391		}
1392		}
1393	+
1394	+	void SimSetup::makeIntegrator(void){
1395	+	int k;
1396	+
1397	+	NVE<RealIntegrator>* myNVE = NULL;
1398	+	NVT<RealIntegrator>* myNVT = NULL;
1399	+	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1400	+	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1401	+	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1402	+
1403	+	for (k = 0; k < nInfo; k++){
1404	+	switch (ensembleCase){
1405	+	case NVE_ENS:
1406	+	if (globals->haveZconstraints()){
1407	+	setupZConstraint(info[k]);
1408	+	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1409	+	}
1410	+	else{
1411	+	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1412	+	}
1413	+
1414	+	info->the_integrator = myNVE;
1415	+	break;
1416	+
1417	+	case NVT_ENS:
1418	+	if (globals->haveZconstraints()){
1419	+	setupZConstraint(info[k]);
1420	+	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1421	+	}
1422	+	else
1423	+	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1424	+
1425	+	myNVT->setTargetTemp(globals->getTargetTemp());
1426	+
1427	+	if (globals->haveTauThermostat())
1428	+	myNVT->setTauThermostat(globals->getTauThermostat());
1429	+	else{
1430	+	sprintf(painCave.errMsg,
1431	+	"SimSetup error: If you use the NVT\n"
1432	+	"\tensemble, you must set tauThermostat.\n");
1433	+	painCave.isFatal = 1;
1434	+	simError();
1435	+	}
1436	+
1437	+	info->the_integrator = myNVT;
1438	+	break;
1439	+
1440	+	case NPTi_ENS:
1441	+	if (globals->haveZconstraints()){
1442	+	setupZConstraint(info[k]);
1443	+	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1444	+	}
1445	+	else
1446	+	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1447	+
1448	+	myNPTi->setTargetTemp(globals->getTargetTemp());
1449	+
1450	+	if (globals->haveTargetPressure())
1451	+	myNPTi->setTargetPressure(globals->getTargetPressure());
1452	+	else{
1453	+	sprintf(painCave.errMsg,
1454	+	"SimSetup error: If you use a constant pressure\n"
1455	+	"\tensemble, you must set targetPressure in the BASS file.\n");
1456	+	painCave.isFatal = 1;
1457	+	simError();
1458	+	}
1459	+
1460	+	if (globals->haveTauThermostat())
1461	+	myNPTi->setTauThermostat(globals->getTauThermostat());
1462	+	else{
1463	+	sprintf(painCave.errMsg,
1464	+	"SimSetup error: If you use an NPT\n"
1465	+	"\tensemble, you must set tauThermostat.\n");
1466	+	painCave.isFatal = 1;
1467	+	simError();
1468	+	}
1469	+
1470	+	if (globals->haveTauBarostat())
1471	+	myNPTi->setTauBarostat(globals->getTauBarostat());
1472	+	else{
1473	+	sprintf(painCave.errMsg,
1474	+	"SimSetup error: If you use an NPT\n"
1475	+	"\tensemble, you must set tauBarostat.\n");
1476	+	painCave.isFatal = 1;
1477	+	simError();
1478	+	}
1479	+
1480	+	info->the_integrator = myNPTi;
1481	+	break;
1482	+
1483	+	case NPTf_ENS:
1484	+	if (globals->haveZconstraints()){
1485	+	setupZConstraint(info[k]);
1486	+	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1487	+	}
1488	+	else
1489	+	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1490	+
1491	+	myNPTf->setTargetTemp(globals->getTargetTemp());
1492	+
1493	+	if (globals->haveTargetPressure())
1494	+	myNPTf->setTargetPressure(globals->getTargetPressure());
1495	+	else{
1496	+	sprintf(painCave.errMsg,
1497	+	"SimSetup error: If you use a constant pressure\n"
1498	+	"\tensemble, you must set targetPressure in the BASS file.\n");
1499	+	painCave.isFatal = 1;
1500	+	simError();
1501	+	}
1502	+
1503	+	if (globals->haveTauThermostat())
1504	+	myNPTf->setTauThermostat(globals->getTauThermostat());
1505	+
1506	+	else{
1507	+	sprintf(painCave.errMsg,
1508	+	"SimSetup error: If you use an NPT\n"
1509	+	"\tensemble, you must set tauThermostat.\n");
1510	+	painCave.isFatal = 1;
1511	+	simError();
1512	+	}
1513	+
1514	+	if (globals->haveTauBarostat())
1515	+	myNPTf->setTauBarostat(globals->getTauBarostat());
1516	+
1517	+	else{
1518	+	sprintf(painCave.errMsg,
1519	+	"SimSetup error: If you use an NPT\n"
1520	+	"\tensemble, you must set tauBarostat.\n");
1521	+	painCave.isFatal = 1;
1522	+	simError();
1523	+	}
1524	+
1525	+	info->the_integrator = myNPTf;
1526	+	break;
1527	+
1528	+	case NPTxyz_ENS:
1529	+	if (globals->haveZconstraints()){
1530	+	setupZConstraint(info[k]);
1531	+	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1532	+	}
1533	+	else
1534	+	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1535	+
1536	+	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1537	+
1538	+	if (globals->haveTargetPressure())
1539	+	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1540	+	else{
1541	+	sprintf(painCave.errMsg,
1542	+	"SimSetup error: If you use a constant pressure\n"
1543	+	"\tensemble, you must set targetPressure in the BASS file.\n");
1544	+	painCave.isFatal = 1;
1545	+	simError();
1546	+	}
1547	+
1548	+	if (globals->haveTauThermostat())
1549	+	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1550	+	else{
1551	+	sprintf(painCave.errMsg,
1552	+	"SimSetup error: If you use an NPT\n"
1553	+	"\tensemble, you must set tauThermostat.\n");
1554	+	painCave.isFatal = 1;
1555	+	simError();
1556	+	}
1557	+
1558	+	if (globals->haveTauBarostat())
1559	+	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1560	+	else{
1561	+	sprintf(painCave.errMsg,
1562	+	"SimSetup error: If you use an NPT\n"
1563	+	"\tensemble, you must set tauBarostat.\n");
1564	+	painCave.isFatal = 1;
1565	+	simError();
1566	+	}
1567	+
1568	+	info->the_integrator = myNPTxyz;
1569	+	break;
1570	+
1571	+	default:
1572	+	sprintf(painCave.errMsg,
1573	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1574	+	painCave.isFatal = 1;
1575	+	simError();
1576	+	}
1577	+	}
1578	+	}
1579	+
1580	+	void SimSetup::initFortran(void){
1581	+	info[0].refreshSim();
1582	+
1583	+	if (!strcmp(info[0].mixingRule, "standard")){
1584	+	the_ff->initForceField(LB_MIXING_RULE);
1585	+	}
1586	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1587	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1588	+	}
1589	+	else{
1590	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1591	+	info[0].mixingRule);
1592	+	painCave.isFatal = 1;
1593	+	simError();
1594	+	}
1595	+
1596	+
1597	+	#ifdef IS_MPI
1598	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1599	+	MPIcheckPoint();
1600	+	#endif // is_mpi
1601	+	}
1602	+
1603	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1604	+	int nZConstraints;
1605	+	ZconStamp** zconStamp;
1606	+
1607	+	if (globals->haveZconstraintTime()){
1608	+	//add sample time of z-constraint  into SimInfo's property list
1609	+	DoubleData* zconsTimeProp = new DoubleData();
1610	+	zconsTimeProp->setID(ZCONSTIME_ID);
1611	+	zconsTimeProp->setData(globals->getZconsTime());
1612	+	theInfo.addProperty(zconsTimeProp);
1613	+	}
1614	+	else{
1615	+	sprintf(painCave.errMsg,
1616	+	"ZConstraint error: If you use a ZConstraint,\n"
1617	+	"\tyou must set zconsTime.\n");
1618	+	painCave.isFatal = 1;
1619	+	simError();
1620	+	}
1621	+
1622	+	//push zconsTol into siminfo, if user does not specify
1623	+	//value for zconsTol, a default value will be used
1624	+	DoubleData* zconsTol = new DoubleData();
1625	+	zconsTol->setID(ZCONSTOL_ID);
1626	+	if (globals->haveZconsTol()){
1627	+	zconsTol->setData(globals->getZconsTol());
1628	+	}
1629	+	else{
1630	+	double defaultZConsTol = 0.01;
1631	+	sprintf(painCave.errMsg,
1632	+	"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1633	+	"\tOOPSE will use a default value of %f.\n"
1634	+	"\tTo set the tolerance, use the zconsTol variable.\n",
1635	+	defaultZConsTol);
1636	+	painCave.isFatal = 0;
1637	+	simError();
1638	+
1639	+	zconsTol->setData(defaultZConsTol);
1640	+	}
1641	+	theInfo.addProperty(zconsTol);
1642	+
1643	+	//set Force Subtraction Policy
1644	+	StringData* zconsForcePolicy = new StringData();
1645	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1646	+
1647	+	if (globals->haveZconsForcePolicy()){
1648	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1649	+	}
1650	+	else{
1651	+	sprintf(painCave.errMsg,
1652	+	"ZConstraint Warning: No force subtraction policy was set.\n"
1653	+	"\tOOPSE will use PolicyByMass.\n"
1654	+	"\tTo set the policy, use the zconsForcePolicy variable.\n");
1655	+	painCave.isFatal = 0;
1656	+	simError();
1657	+	zconsForcePolicy->setData("BYMASS");
1658	+	}
1659	+
1660	+	theInfo.addProperty(zconsForcePolicy);
1661	+
1662	+	//Determine the name of ouput file and add it into SimInfo's property list
1663	+	//Be careful, do not use inFileName, since it is a pointer which
1664	+	//point to a string at master node, and slave nodes do not contain that string
1665	+
1666	+	string zconsOutput(theInfo.finalName);
1667	+
1668	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1669	+
1670	+	StringData* zconsFilename = new StringData();
1671	+	zconsFilename->setID(ZCONSFILENAME_ID);
1672	+	zconsFilename->setData(zconsOutput);
1673	+
1674	+	theInfo.addProperty(zconsFilename);
1675	+
1676	+	//setup index, pos and other parameters of z-constraint molecules
1677	+	nZConstraints = globals->getNzConstraints();
1678	+	theInfo.nZconstraints = nZConstraints;
1679	+
1680	+	zconStamp = globals->getZconStamp();
1681	+	ZConsParaItem tempParaItem;
1682	+
1683	+	ZConsParaData* zconsParaData = new ZConsParaData();
1684	+	zconsParaData->setID(ZCONSPARADATA_ID);
1685	+
1686	+	for (int i = 0; i < nZConstraints; i++){
1687	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1688	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1689	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1690	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1691	+
1692	+	zconsParaData->addItem(tempParaItem);
1693	+	}
1694	+
1695	+	//check the uniqueness of index
1696	+	if(!zconsParaData->isIndexUnique()){
1697	+	sprintf(painCave.errMsg,
1698	+	"ZConstraint Error: molIndex is not unique!\n");
1699	+	painCave.isFatal = 1;
1700	+	simError();
1701	+	}
1702	+
1703	+	//sort the parameters by index of molecules
1704	+	zconsParaData->sortByIndex();
1705	+
1706	+	//push data into siminfo, therefore, we can retrieve later
1707	+	theInfo.addProperty(zconsParaData);
1708	+	}

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