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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 604 by gezelter, Tue Jul 15 03:08:00 2003 UTC vs.
Revision 1212 by chrisfen, Tue Jun 1 17:15:43 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 "RigidBody.hpp"
13	+	#include "OOPSEMinimizer.hpp"
14	+	//#include "ConstraintElement.hpp"
15	+	//#include "ConstraintPair.hpp"
16
17		#ifdef IS_MPI
18		#include "mpiBASS.h"
#	Line 14 | Line 21
21
22		// some defines for ensemble and Forcefield  cases
23
24	<	#define NVE_ENS   0
25	<	#define NVT_ENS   1
26	<	#define NPTi_ENS  2
27	<	#define NPTf_ENS  3
28	<	#define NPTim_ENS 4
22	<	#define NPTfm_ENS 5
24	>	#define NVE_ENS        0
25	>	#define NVT_ENS        1
26	>	#define NPTi_ENS       2
27	>	#define NPTf_ENS       3
28	>	#define NPTxyz_ENS     4
29
30
31	<	#define FF_DUFF 0
32	<	#define FF_LJ   1
31	>	#define FF_DUFF  0
32	>	#define FF_LJ    1
33	>	#define FF_EAM   2
34	>	#define FF_H2O   3
35
36	+	using namespace std;
37
38	+	/**
39	+	* Check whether dividend is divisble by divisor or not
40	+	*/
41	+	bool isDivisible(double dividend, double divisor){
42	+	double tolerance = 0.000001;
43	+	double quotient;
44	+	double diff;
45	+	int intQuotient;
46	+
47	+	quotient = dividend / divisor;
48	+
49	+	if (quotient < 0)
50	+	quotient = -quotient;
51	+
52	+	intQuotient = int (quotient + tolerance);
53	+
54	+	diff = fabs(fabs(dividend) - intQuotient  * fabs(divisor));
55	+
56	+	if (diff <= tolerance)
57	+	return true;
58	+	else
59	+	return false;
60	+	}
61	+
62		SimSetup::SimSetup(){
63	+
64	+	initSuspend = false;
65	+	isInfoArray = 0;
66	+	nInfo = 1;
67	+
68		stamps = new MakeStamps();
69		globals = new Globals();
70	<
70	>
71	>
72		#ifdef IS_MPI
73	<	strcpy( checkPointMsg, "SimSetup creation successful" );
73	>	strcpy(checkPointMsg, "SimSetup creation successful");
74		MPIcheckPoint();
75		#endif // IS_MPI
76		}
#	Line 41 | Line 80 | SimSetup::~SimSetup(){
80		delete globals;
81		}
82
83	<	void SimSetup::parseFile( char* fileName ){
83	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
84	>	info = the_info;
85	>	nInfo = theNinfo;
86	>	isInfoArray = 1;
87	>	initSuspend = true;
88	>	}
89
90	+
91	+	void SimSetup::parseFile(char* fileName){
92		#ifdef IS_MPI
93	<	if( worldRank == 0 ){
93	>	if (worldRank == 0){
94		#endif // is_mpi
95	<
95	>
96		inFileName = fileName;
97	<	set_interface_stamps( stamps, globals );
98	<
97	>	set_interface_stamps(stamps, globals);
98	>
99		#ifdef IS_MPI
100		mpiEventInit();
101		#endif
102
103	<	yacc_BASS( fileName );
103	>	yacc_BASS(fileName);
104
105		#ifdef IS_MPI
106		throwMPIEvent(NULL);
107		}
108	<	else receiveParse();
108	>	else{
109	>	receiveParse();
110	>	}
111		#endif
112
113		}
114
115		#ifdef IS_MPI
116		void SimSetup::receiveParse(void){
117	<
118	<	set_interface_stamps( stamps, globals );
119	<	mpiEventInit();
120	<	MPIcheckPoint();
73	<	mpiEventLoop();
74	<
117	>	set_interface_stamps(stamps, globals);
118	>	mpiEventInit();
119	>	MPIcheckPoint();
120	>	mpiEventLoop();
121		}
122
123		#endif // is_mpi
124
125	<	void SimSetup::createSim( void ){
125	>	void SimSetup::createSim(void){
126
127	<	MakeStamps *the_stamps;
82	<	Globals* the_globals;
83	<	int i, j, k, globalAtomIndex;
84	<
85	<	int ensembleCase;
86	<	int ffCase;
87	<
88	<	ensembleCase = -1;
89	<	ffCase = -1;
127	>	// gather all of the information from the Bass file
128
129	<	// get the stamps and globals;
92	<	the_stamps = stamps;
93	<	the_globals = globals;
129	>	gatherInfo();
130
131	<	// set the easy ones first
96	<	simnfo->target_temp = the_globals->getTargetTemp();
97	<	simnfo->dt = the_globals->getDt();
98	<	simnfo->run_time = the_globals->getRunTime();
131	>	// creation of complex system objects
132
133	<	// get the ones we know are there, yet still may need some work.
101	<	n_components = the_globals->getNComponents();
102	<	strcpy( force_field, the_globals->getForceField() );
133	>	sysObjectsCreation();
134
135	<	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
105	<	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
106	<	else{
107	<	sprintf( painCave.errMsg,
108	<	"SimSetup Error. Unrecognized force field -> %s\n",
109	<	force_field );
110	<	painCave.isFatal = 1;
111	<	simError();
112	<	}
135	>	// check on the post processing info
136
137	<	// get the ensemble:
115	<	strcpy( ensemble, the_globals->getEnsemble() );
137	>	finalInfoCheck();
138
139	<	if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
140	<	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
141	<	else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
142	<	ensembleCase = NPTi_ENS;
143	<	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
144	<	else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
145	<	else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
124	<	else{
125	<	sprintf( painCave.errMsg,
126	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
127	<	"reverting to NVE for this simulation.\n",
128	<	ensemble );
129	<	painCave.isFatal = 0;
130	<	simError();
131	<	strcpy( ensemble, "NVE" );
132	<	ensembleCase = NVE_ENS;
139	>	// initialize the system coordinates
140	>
141	>	if ( !initSuspend ){
142	>	initSystemCoords();
143	>
144	>	if( !(globals->getUseInitTime()) )
145	>	info[0].currentTime = 0.0;
146		}
134	–	strcpy( simnfo->ensemble, ensemble );
147
148	+	// make the output filenames
149
150	<	//   if( !strcasecmp( ensemble, "NPT" ) ) {
151	<	//     the_extendedsystem = new ExtendedSystem( simnfo );
152	<	//     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
153	<	//     if (the_globals->haveTargetPressure())
154	<	//       the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
142	<	//     else {
143	<	//       sprintf( painCave.errMsg,
144	<	//                "SimSetup error: If you use the constant pressure\n"
145	<	//                "    ensemble, you must set targetPressure.\n"
146	<	//                "    This was found in the BASS file.\n");
147	<	//       painCave.isFatal = 1;
148	<	//       simError();
149	<	//     }
150	>	makeOutNames();
151	>
152	>	#ifdef IS_MPI
153	>	mpiSim->mpiRefresh();
154	>	#endif
155
156	<	//     if (the_globals->haveTauThermostat())
152	<	//       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
153	<	//     else if (the_globals->haveQmass())
154	<	//       the_extendedsystem->setQmass(the_globals->getQmass());
155	<	//     else {
156	<	//       sprintf( painCave.errMsg,
157	<	//                "SimSetup error: If you use one of the constant temperature\n"
158	<	//                "    ensembles, you must set either tauThermostat or qMass.\n"
159	<	//                "    Neither of these was found in the BASS file.\n");
160	<	//       painCave.isFatal = 1;
161	<	//       simError();
162	<	//     }
156	>	// initialize the Fortran
157
158	<	//     if (the_globals->haveTauBarostat())
165	<	//       the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
166	<	//     else {
167	<	//       sprintf( painCave.errMsg,
168	<	//                "SimSetup error: If you use the constant pressure\n"
169	<	//                "    ensemble, you must set tauBarostat.\n"
170	<	//                "    This was found in the BASS file.\n");
171	<	//       painCave.isFatal = 1;
172	<	//       simError();
173	<	//     }
158	>	initFortran();
159
160	<	//   } else if ( !strcasecmp( ensemble, "NVT") ) {
161	<	//     the_extendedsystem = new ExtendedSystem( simnfo );
162	<	//     the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
160	>	if (globals->haveMinimizer())
161	>	// make minimizer
162	>	makeMinimizer();
163	>	else
164	>	// make the integrator
165	>	makeIntegrator();
166
167	<	//     if (the_globals->haveTauThermostat())
180	<	//       the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
181	<	//     else if (the_globals->haveQmass())
182	<	//       the_extendedsystem->setQmass(the_globals->getQmass());
183	<	//     else {
184	<	//       sprintf( painCave.errMsg,
185	<	//                "SimSetup error: If you use one of the constant temperature\n"
186	<	//                "    ensembles, you must set either tauThermostat or qMass.\n"
187	<	//                "    Neither of these was found in the BASS file.\n");
188	<	//       painCave.isFatal = 1;
189	<	//       simError();
190	<	//     }
167	>	}
168
192	–	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
193	–	simnfo->usePBC = the_globals->getPBC();
194	–
195	–	int usesDipoles = 0;
196	–	switch( ffCase ){
169
170	<	case FF_DUFF:
171	<	the_ff = new DUFF();
172	<	usesDipoles = 1;
173	<	break;
170	>	void SimSetup::makeMolecules(void){
171	>	int i, j, k;
172	>	int exI, exJ, exK, exL, slI, slJ;
173	>	int tempI, tempJ, tempK, tempL;
174	>	int molI;
175	>	int stampID, atomOffset, rbOffset;
176	>	molInit molInfo;
177	>	DirectionalAtom* dAtom;
178	>	RigidBody* myRB;
179	>	StuntDouble* mySD;
180	>	LinkedAssign* extras;
181	>	LinkedAssign* current_extra;
182	>	AtomStamp* currentAtom;
183	>	BondStamp* currentBond;
184	>	BendStamp* currentBend;
185	>	TorsionStamp* currentTorsion;
186	>	RigidBodyStamp* currentRigidBody;
187	>	CutoffGroupStamp* currentCutoffGroup;
188	>	CutoffGroup* myCutoffGroup;
189	>	int nCutoffGroups;// number of cutoff group of a molecule defined in mdl file
190	>	set<int> cutoffAtomSet; //atoms belong to  cutoffgroup defined at mdl file
191
192	<	case FF_LJ:
193	<	the_ff = new LJFF();
194	<	break;
192	>	bond_pair* theBonds;
193	>	bend_set* theBends;
194	>	torsion_set* theTorsions;
195
196	<	default:
208	<	sprintf( painCave.errMsg,
209	<	"SimSetup Error. Unrecognized force field in case statement.\n");
210	<	painCave.isFatal = 1;
211	<	simError();
212	<	}
196	>	set<int> skipList;
197
198	<	#ifdef IS_MPI
199	<	strcpy( checkPointMsg, "ForceField creation successful" );
200	<	MPIcheckPoint();
217	<	#endif // is_mpi
198	>	double phi, theta, psi;
199	>	char* molName;
200	>	char rbName[100];
201
202	<	// get the components and calculate the tot_nMol and indvidual n_mol
203	<	the_components = the_globals->getComponents();
204	<	components_nmol = new int[n_components];
205	<	comp_stamps = new MoleculeStamp*[n_components];
202	>	//ConstraintPair* consPair; //constraint pair
203	>	//ConstraintElement* consElement1;  //first element of constraint pair
204	>	//ConstraintElement* consElement2;  //second element of constraint pair
205	>	//int whichRigidBody;
206	>	//int consAtomIndex;  //index of constraint atom in rigid body's atom array
207	>	//vector<pair<int, int> > jointAtoms;
208	>	//init the forceField paramters
209
210	<	if( !the_globals->haveNMol() ){
225	<	// we don't have the total number of molecules, so we assume it is
226	<	// given in each component
210	>	the_ff->readParams();
211
212	<	tot_nmol = 0;
229	<	for( i=0; i<n_components; i++ ){
212	>	// init the atoms
213
214	<	if( !the_components[i]->haveNMol() ){
215	<	// we have a problem
216	<	sprintf( painCave.errMsg,
217	<	"SimSetup Error. No global NMol or component NMol"
235	<	" given. Cannot calculate the number of atoms.\n" );
236	<	painCave.isFatal = 1;
237	<	simError();
238	<	}
214	>	int nMembers, nNew, rb1, rb2;
215	>
216	>	for (k = 0; k < nInfo; k++){
217	>	the_ff->setSimInfo(&(info[k]));
218
219	<	tot_nmol += the_components[i]->getNMol();
220	<	components_nmol[i] = the_components[i]->getNMol();
242	<	}
243	<	}
244	<	else{
245	<	sprintf( painCave.errMsg,
246	<	"SimSetup error.\n"
247	<	"\tSorry, the ability to specify total"
248	<	" nMols and then give molfractions in the components\n"
249	<	"\tis not currently supported."
250	<	" Please give nMol in the components.\n" );
251	<	painCave.isFatal = 1;
252	<	simError();
253	<
254	<
255	<	//     tot_nmol = the_globals->getNMol();
256	<
257	<	//   //we have the total number of molecules, now we check for molfractions
258	<	//     for( i=0; i<n_components; i++ ){
259	<
260	<	//       if( !the_components[i]->haveMolFraction() ){
261	<
262	<	//  if( !the_components[i]->haveNMol() ){
263	<	//    //we have a problem
264	<	//    std::cerr << "SimSetup error. Neither molFraction nor "
265	<	//              << " nMol was given in component
266	<
267	<	}
219	>	atomOffset = 0;
220	>	groupOffset = 0;
221
222	<	#ifdef IS_MPI
223	<	strcpy( checkPointMsg, "Have the number of components" );
224	<	MPIcheckPoint();
272	<	#endif // is_mpi
222	>	for (i = 0; i < info[k].n_mol; i++){
223	>	stampID = info[k].molecules[i].getStampID();
224	>	molName = comp_stamps[stampID]->getID();
225
226	<	// make an array of molecule stamps that match the components used.
227	<	// also extract the used stamps out into a separate linked list
226	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
227	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
228	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
229	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
230	>	molInfo.nRigidBodies = comp_stamps[stampID]->getNRigidBodies();
231
232	<	simnfo->nComponents = n_components;
233	<	simnfo->componentsNmol = components_nmol;
234	<	simnfo->compStamps = comp_stamps;
280	<	simnfo->headStamp = new LinkedMolStamp();
281	<
282	<	char* id;
283	<	LinkedMolStamp* headStamp = simnfo->headStamp;
284	<	LinkedMolStamp* currentStamp = NULL;
285	<	for( i=0; i<n_components; i++ ){
232	>	nCutoffGroups = comp_stamps[stampID]->getNCutoffGroups();
233	>
234	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
235
236	<	id = the_components[i]->getType();
237	<	comp_stamps[i] = NULL;
238	<
239	<	// check to make sure the component isn't already in the list
236	>	if (molInfo.nBonds > 0)
237	>	molInfo.myBonds = new Bond*[molInfo.nBonds];
238	>	else
239	>	molInfo.myBonds = NULL;
240
241	<	comp_stamps[i] = headStamp->match( id );
242	<	if( comp_stamps[i] == NULL ){
241	>	if (molInfo.nBends > 0)
242	>	molInfo.myBends = new Bend*[molInfo.nBends];
243	>	else
244	>	molInfo.myBends = NULL;
245	>
246	>	if (molInfo.nTorsions > 0)
247	>	molInfo.myTorsions = new Torsion *[molInfo.nTorsions];
248	>	else
249	>	molInfo.myTorsions = NULL;
250	>
251	>	theBonds = new bond_pair[molInfo.nBonds];
252	>	theBends = new bend_set[molInfo.nBends];
253	>	theTorsions = new torsion_set[molInfo.nTorsions];
254
255	<	// extract the component from the list;
296	<
297	<	currentStamp = the_stamps->extractMolStamp( id );
298	<	if( currentStamp == NULL ){
299	<	sprintf( painCave.errMsg,
300	<	"SimSetup error: Component \"%s\" was not found in the "
301	<	"list of declared molecules\n",
302	<	id );
303	<	painCave.isFatal = 1;
304	<	simError();
305	<	}
306	<
307	<	headStamp->add( currentStamp );
308	<	comp_stamps[i] = headStamp->match( id );
309	<	}
310	<	}
255	>	// make the Atoms
256
257	<	#ifdef IS_MPI
258	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
314	<	MPIcheckPoint();
315	<	#endif // is_mpi
316	<
257	>	for (j = 0; j < molInfo.nAtoms; j++){
258	>	currentAtom = comp_stamps[stampID]->getAtom(j);
259
260	+	if (currentAtom->haveOrientation()){
261	+	dAtom = new DirectionalAtom((j + atomOffset),
262	+	info[k].getConfiguration());
263	+	info[k].n_oriented++;
264	+	molInfo.myAtoms[j] = dAtom;
265
266	+	// Directional Atoms have standard unit vectors which are oriented
267	+	// in space using the three Euler angles.  We assume the standard
268	+	// unit vector was originally along the z axis below.
269
270	<	// caclulate the number of atoms, bonds, bends and torsions
270	>	phi = currentAtom->getEulerPhi() * M_PI / 180.0;
271	>	theta = currentAtom->getEulerTheta() * M_PI / 180.0;
272	>	psi = currentAtom->getEulerPsi()* M_PI / 180.0;
273
274	<	tot_atoms = 0;
275	<	tot_bonds = 0;
276	<	tot_bends = 0;
277	<	tot_torsions = 0;
326	<	for( i=0; i<n_components; i++ ){
327	<
328	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
329	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
330	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
331	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
332	<	}
274	>	dAtom->setUnitFrameFromEuler(phi, theta, psi);
275	>
276	>	}
277	>	else{
278
279	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
279	>	molInfo.myAtoms[j] = new Atom((j + atomOffset), info[k].getConfiguration());
280
281	<	simnfo->n_atoms = tot_atoms;
337	<	simnfo->n_bonds = tot_bonds;
338	<	simnfo->n_bends = tot_bends;
339	<	simnfo->n_torsions = tot_torsions;
340	<	simnfo->n_SRI = tot_SRI;
341	<	simnfo->n_mol = tot_nmol;
342	<
343	<	simnfo->molMembershipArray = new int[tot_atoms];
281	>	}
282
283	+	molInfo.myAtoms[j]->setType(currentAtom->getType());
284		#ifdef IS_MPI
285
286	<	// divide the molecules among processors here.
348	<
349	<	mpiSim = new mpiSimulation( simnfo );
350	<
351	<	globalIndex = mpiSim->divideLabor();
286	>	molInfo.myAtoms[j]->setGlobalIndex(globalAtomIndex[j + atomOffset]);
287
288	<	// set up the local variables
289	<
355	<	int localMol, allMol;
356	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
288	>	#endif // is_mpi
289	>	}
290
291	<	int* mol2proc = mpiSim->getMolToProcMap();
292	<	int* molCompType = mpiSim->getMolComponentType();
293	<
294	<	allMol = 0;
295	<	localMol = 0;
363	<	local_atoms = 0;
364	<	local_bonds = 0;
365	<	local_bends = 0;
366	<	local_torsions = 0;
367	<	globalAtomIndex = 0;
291	>	// make the bonds
292	>	for (j = 0; j < molInfo.nBonds; j++){
293	>	currentBond = comp_stamps[stampID]->getBond(j);
294	>	theBonds[j].a = currentBond->getA() + atomOffset;
295	>	theBonds[j].b = currentBond->getB() + atomOffset;
296
297	+	tempI = theBonds[j].a;
298	+	tempJ = theBonds[j].b;
299
300	<	for( i=0; i<n_components; i++ ){
300	>	#ifdef IS_MPI
301	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
302	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
303	>	#else
304	>	exI = tempI + 1;
305	>	exJ = tempJ + 1;
306	>	#endif
307
308	<	for( j=0; j<components_nmol[i]; j++ ){
373	<
374	<	if( mol2proc[allMol] == worldRank ){
375	<
376	<	local_atoms +=    comp_stamps[i]->getNAtoms();
377	<	local_bonds +=    comp_stamps[i]->getNBonds();
378	<	local_bends +=    comp_stamps[i]->getNBends();
379	<	local_torsions += comp_stamps[i]->getNTorsions();
380	<	localMol++;
381	<	}
382	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
383	<	simnfo->molMembershipArray[globalAtomIndex] = allMol;
384	<	globalAtomIndex++;
308	>	info[k].excludes->addPair(exI, exJ);
309		}
310
311	<	allMol++;
312	<	}
313	<	}
314	<	local_SRI = local_bonds + local_bends + local_torsions;
315	<
316	<	simnfo->n_atoms = mpiSim->getMyNlocal();
393	<
394	<	if( local_atoms != simnfo->n_atoms ){
395	<	sprintf( painCave.errMsg,
396	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
397	<	" localAtom (%d) are not equal.\n",
398	<	simnfo->n_atoms,
399	<	local_atoms );
400	<	painCave.isFatal = 1;
401	<	simError();
402	<	}
311	>	//make the bends
312	>	for (j = 0; j < molInfo.nBends; j++){
313	>	currentBend = comp_stamps[stampID]->getBend(j);
314	>	theBends[j].a = currentBend->getA() + atomOffset;
315	>	theBends[j].b = currentBend->getB() + atomOffset;
316	>	theBends[j].c = currentBend->getC() + atomOffset;
317
318	<	simnfo->n_bonds = local_bonds;
319	<	simnfo->n_bends = local_bends;
320	<	simnfo->n_torsions = local_torsions;
407	<	simnfo->n_SRI = local_SRI;
408	<	simnfo->n_mol = localMol;
318	>	if (currentBend->haveExtras()){
319	>	extras = currentBend->getExtras();
320	>	current_extra = extras;
321
322	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
323	<	MPIcheckPoint();
324	<
325	<
326	<	#endif // is_mpi
327	<
322	>	while (current_extra != NULL){
323	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
324	>	switch (current_extra->getType()){
325	>	case 0:
326	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
327	>	theBends[j].isGhost = 1;
328	>	break;
329
330	<	// create the atom and short range interaction arrays
330	>	case 1:
331	>	theBends[j].ghost = (int) current_extra->getDouble() +
332	>	atomOffset;
333	>	theBends[j].isGhost = 1;
334	>	break;
335
336	<	Atom::createArrays(simnfo->n_atoms);
337	<	the_atoms = new Atom*[simnfo->n_atoms];
338	<	the_molecules = new Molecule[simnfo->n_mol];
339	<	int molIndex;
340	<
341	<	// initialize the molecule's stampID's
336	>	default:
337	>	sprintf(painCave.errMsg,
338	>	"SimSetup Error: ghostVectorSource was neither a "
339	>	"double nor an int.\n"
340	>	"-->Bend[%d] in %s\n",
341	>	j, comp_stamps[stampID]->getID());
342	>	painCave.isFatal = 1;
343	>	simError();
344	>	}
345	>	}
346	>	else{
347	>	sprintf(painCave.errMsg,
348	>	"SimSetup Error: unhandled bend assignment:\n"
349	>	"    -->%s in Bend[%d] in %s\n",
350	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
351	>	painCave.isFatal = 1;
352	>	simError();
353	>	}
354
355	+	current_extra = current_extra->getNext();
356	+	}
357	+	}
358	+
359	+	if (theBends[j].isGhost) {
360	+
361	+	tempI = theBends[j].a;
362	+	tempJ = theBends[j].b;
363	+
364		#ifdef IS_MPI
365	<
365	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
366	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
367	>	#else
368	>	exI = tempI + 1;
369	>	exJ = tempJ + 1;
370	>	#endif
371	>	info[k].excludes->addPair(exI, exJ);
372
373	<	molIndex = 0;
430	<	for(i=0; i<mpiSim->getTotNmol(); i++){
431	<
432	<	if(mol2proc[i] == worldRank ){
433	<	the_molecules[molIndex].setStampID( molCompType[i] );
434	<	the_molecules[molIndex].setMyIndex( molIndex );
435	<	the_molecules[molIndex].setGlobalIndex( i );
436	<	molIndex++;
437	<	}
438	<	}
373	>	} else {
374
375	<	#else // is_mpi
376	<
377	<	molIndex = 0;
378	<	globalAtomIndex = 0;
379	<	for(i=0; i<n_components; i++){
380	<	for(j=0; j<components_nmol[i]; j++ ){
381	<	the_molecules[molIndex].setStampID( i );
382	<	the_molecules[molIndex].setMyIndex( molIndex );
383	<	the_molecules[molIndex].setGlobalIndex( molIndex );
384	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
385	<	simnfo->molMembershipArray[globalAtomIndex] = molIndex;
386	<	globalAtomIndex++;
375	>	tempI = theBends[j].a;
376	>	tempJ = theBends[j].b;
377	>	tempK = theBends[j].c;
378	>
379	>	#ifdef IS_MPI
380	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
381	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
382	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
383	>	#else
384	>	exI = tempI + 1;
385	>	exJ = tempJ + 1;
386	>	exK = tempK + 1;
387	>	#endif
388	>
389	>	info[k].excludes->addPair(exI, exK);
390	>	info[k].excludes->addPair(exI, exJ);
391	>	info[k].excludes->addPair(exJ, exK);
392	>	}
393		}
453	–	molIndex++;
454	–	}
455	–	}
456	–
394
395	<	#endif // is_mpi
395	>	for (j = 0; j < molInfo.nTorsions; j++){
396	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
397	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
398	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
399	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
400	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
401
402	+	tempI = theTorsions[j].a;
403	+	tempJ = theTorsions[j].b;
404	+	tempK = theTorsions[j].c;
405	+	tempL = theTorsions[j].d;
406
407	<	if( simnfo->n_SRI ){
408	<
409	<	Exclude::createArray(simnfo->n_SRI);
410	<	the_excludes = new Exclude*[simnfo->n_SRI];
411	<	for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
412	<	simnfo->globalExcludes = new int;
413	<	simnfo->n_exclude = simnfo->n_SRI;
414	<	}
415	<	else{
416	<
417	<	Exclude::createArray( 1 );
472	<	the_excludes = new Exclude*;
473	<	the_excludes[0] = new Exclude(0);
474	<	the_excludes[0]->setPair( 0,0 );
475	<	simnfo->globalExcludes = new int;
476	<	simnfo->globalExcludes[0] = 0;
477	<	simnfo->n_exclude = 0;
478	<	}
407	>	#ifdef IS_MPI
408	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
409	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
410	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
411	>	exL = info[k].atoms[tempL]->getGlobalIndex() + 1;
412	>	#else
413	>	exI = tempI + 1;
414	>	exJ = tempJ + 1;
415	>	exK = tempK + 1;
416	>	exL = tempL + 1;
417	>	#endif
418
419	<	// set the arrays into the SimInfo object
419	>	info[k].excludes->addPair(exI, exJ);
420	>	info[k].excludes->addPair(exI, exK);
421	>	info[k].excludes->addPair(exI, exL);
422	>	info[k].excludes->addPair(exJ, exK);
423	>	info[k].excludes->addPair(exJ, exL);
424	>	info[k].excludes->addPair(exK, exL);
425	>	}
426
427	<	simnfo->atoms = the_atoms;
428	<	simnfo->molecules = the_molecules;
429	<	simnfo->nGlobalExcludes = 0;
430	<	simnfo->excludes = the_excludes;
427	>
428	>	molInfo.myRigidBodies.clear();
429	>
430	>	for (j = 0; j < molInfo.nRigidBodies; j++){
431
432	+	currentRigidBody = comp_stamps[stampID]->getRigidBody(j);
433	+	nMembers = currentRigidBody->getNMembers();
434
435	<	// get some of the tricky things that may still be in the globals
435	>	// Create the Rigid Body:
436
437	<	double boxVector[3];
491	<	if( the_globals->haveBox() ){
492	<	boxVector[0] = the_globals->getBox();
493	<	boxVector[1] = the_globals->getBox();
494	<	boxVector[2] = the_globals->getBox();
495	<
496	<	simnfo->setBox( boxVector );
497	<	}
498	<	else if( the_globals->haveDensity() ){
437	>	myRB = new RigidBody();
438
439	<	double vol;
440	<	vol = (double)tot_nmol / the_globals->getDensity();
441	<	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
442	<	boxVector[1] = boxVector[0];
504	<	boxVector[2] = boxVector[0];
439	>	sprintf(rbName,"%s_RB_%d", molName, j);
440	>	myRB->setType(rbName);
441	>
442	>	for (rb1 = 0; rb1 < nMembers; rb1++) {
443
444	<	simnfo->setBox( boxVector );
445	<	}
508	<	else{
509	<	if( !the_globals->haveBoxX() ){
510	<	sprintf( painCave.errMsg,
511	<	"SimSetup error, no periodic BoxX size given.\n" );
512	<	painCave.isFatal = 1;
513	<	simError();
514	<	}
515	<	boxVector[0] = the_globals->getBoxX();
444	>	// molI is atom numbering inside this molecule
445	>	molI = currentRigidBody->getMember(rb1);
446
447	<	if( !the_globals->haveBoxY() ){
448	<	sprintf( painCave.errMsg,
519	<	"SimSetup error, no periodic BoxY size given.\n" );
520	<	painCave.isFatal = 1;
521	<	simError();
522	<	}
523	<	boxVector[1] = the_globals->getBoxY();
447	>	// tempI is atom numbering on local processor
448	>	tempI = molI + atomOffset;
449
450	<	if( !the_globals->haveBoxZ() ){
451	<	sprintf( painCave.errMsg,
452	<	"SimSetup error, no periodic BoxZ size given.\n" );
528	<	painCave.isFatal = 1;
529	<	simError();
530	<	}
531	<	boxVector[2] = the_globals->getBoxZ();
450	>	// currentAtom is the AtomStamp (which we need for
451	>	// rigid body reference positions)
452	>	currentAtom = comp_stamps[stampID]->getAtom(molI);
453
454	<	simnfo->setBox( boxVector );
455	<	}
454	>	// When we add to the rigid body, add the atom itself and
455	>	// the stamp info:
456
457	+	myRB->addAtom(info[k].atoms[tempI], currentAtom);
458	+
459	+	// Add this atom to the Skip List for the integrators
460		#ifdef IS_MPI
461	<	strcpy( checkPointMsg, "Box size set up" );
462	<	MPIcheckPoint();
463	<	#endif // is_mpi
461	>	slI = info[k].atoms[tempI]->getGlobalIndex();
462	>	#else
463	>	slI = tempI;
464	>	#endif
465	>	skipList.insert(slI);
466	>
467	>	}
468	>
469	>	for(rb1 = 0; rb1 < nMembers - 1; rb1++) {
470	>	for(rb2 = rb1+1; rb2 < nMembers; rb2++) {
471	>
472	>	tempI = currentRigidBody->getMember(rb1);
473	>	tempJ = currentRigidBody->getMember(rb2);
474	>
475	>	// Some explanation is required here.
476	>	// Fortran indexing starts at 1, while c indexing starts at 0
477	>	// Also, in parallel computations, the GlobalIndex is
478	>	// used for the exclude list:
479	>
480	>	#ifdef IS_MPI
481	>	exI = molInfo.myAtoms[tempI]->getGlobalIndex() + 1;
482	>	exJ = molInfo.myAtoms[tempJ]->getGlobalIndex() + 1;
483	>	#else
484	>	exI = molInfo.myAtoms[tempI]->getIndex() + 1;
485	>	exJ = molInfo.myAtoms[tempJ]->getIndex() + 1;
486	>	#endif
487	>
488	>	info[k].excludes->addPair(exI, exJ);
489	>
490	>	}
491	>	}
492
493	+	molInfo.myRigidBodies.push_back(myRB);
494	+	info[k].rigidBodies.push_back(myRB);
495	+	}
496	+
497
498	<	// initialize the arrays
498	>	//create cutoff group for molecule
499
500	<	the_ff->setSimInfo( simnfo );
500	>	cutoffAtomSet.clear();
501	>	molInfo.myCutoffGroups.clear();
502	>
503	>	for (j = 0; j < nCutoffGroups; j++){
504
505	<	makeMolecules();
506	<	simnfo->identArray = new int[simnfo->n_atoms];
548	<	for(i=0; i<simnfo->n_atoms; i++){
549	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
550	<	}
551	<
552	<	if (the_globals->getUseRF() ) {
553	<	simnfo->useReactionField = 1;
554	<
555	<	if( !the_globals->haveECR() ){
556	<	sprintf( painCave.errMsg,
557	<	"SimSetup Warning: using default value of 1/2 the smallest "
558	<	"box length for the electrostaticCutoffRadius.\n"
559	<	"I hope you have a very fast processor!\n");
560	<	painCave.isFatal = 0;
561	<	simError();
562	<	double smallest;
563	<	smallest = simnfo->boxLx;
564	<	if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
565	<	if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
566	<	simnfo->ecr = 0.5 * smallest;
567	<	} else {
568	<	simnfo->ecr        = the_globals->getECR();
569	<	}
505	>	currentCutoffGroup = comp_stamps[stampID]->getCutoffGroup(j);
506	>	nMembers = currentCutoffGroup->getNMembers();
507
508	<	if( !the_globals->haveEST() ){
509	<	sprintf( painCave.errMsg,
510	<	"SimSetup Warning: using default value of 0.05 * the "
511	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
575	<	);
576	<	painCave.isFatal = 0;
577	<	simError();
578	<	simnfo->est = 0.05 * simnfo->ecr;
579	<	} else {
580	<	simnfo->est        = the_globals->getEST();
581	<	}
582	<
583	<	if(!the_globals->haveDielectric() ){
584	<	sprintf( painCave.errMsg,
585	<	"SimSetup Error: You are trying to use Reaction Field without"
586	<	"setting a dielectric constant!\n"
587	<	);
588	<	painCave.isFatal = 1;
589	<	simError();
590	<	}
591	<	simnfo->dielectric = the_globals->getDielectric();
592	<	} else {
593	<	if (usesDipoles) {
594	<
595	<	if( !the_globals->haveECR() ){
596	<	sprintf( painCave.errMsg,
597	<	"SimSetup Warning: using default value of 1/2 the smallest "
598	<	"box length for the electrostaticCutoffRadius.\n"
599	<	"I hope you have a very fast processor!\n");
600	<	painCave.isFatal = 0;
601	<	simError();
602	<	double smallest;
603	<	smallest = simnfo->boxLx;
604	<	if (simnfo->boxLy <= smallest) smallest = simnfo->boxLy;
605	<	if (simnfo->boxLz <= smallest) smallest = simnfo->boxLz;
606	<	simnfo->ecr = 0.5 * smallest;
607	<	} else {
608	<	simnfo->ecr        = the_globals->getECR();
609	<	}
610	<
611	<	if( !the_globals->haveEST() ){
612	<	sprintf( painCave.errMsg,
613	<	"SimSetup Warning: using default value of 5%% of the "
614	<	"electrostaticCutoffRadius for the "
615	<	"electrostaticSkinThickness\n"
616	<	);
617	<	painCave.isFatal = 0;
618	<	simError();
619	<	simnfo->est = 0.05 * simnfo->ecr;
620	<	} else {
621	<	simnfo->est        = the_globals->getEST();
622	<	}
623	<	}
624	<	}
508	>	myCutoffGroup = new CutoffGroup();
509	>	myCutoffGroup->setGlobalIndex(globalGroupIndex[j + groupOffset]);
510	>
511	>	for (int cg = 0; cg < nMembers; cg++) {
512
513	<	#ifdef IS_MPI
514	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
628	<	MPIcheckPoint();
629	<	#endif // is_mpi
513	>	// molI is atom numbering inside this molecule
514	>	molI = currentCutoffGroup->getMember(cg);
515
516	<	if( the_globals->haveInitialConfig() ){
517	<
518	<	InitializeFromFile* fileInit;
634	<	#ifdef IS_MPI // is_mpi
635	<	if( worldRank == 0 ){
636	<	#endif //is_mpi
637	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
516	>	// tempI is atom numbering on local processor
517	>	tempI = molI + atomOffset;
518	>
519		#ifdef IS_MPI
520	<	}else fileInit = new InitializeFromFile( NULL );
520	>	globalID = info[k].atoms[tempI]->getGlobalIndex()
521	>	#else
522	>	globalID = info[k].atoms[tempI]->getIndex();
523		#endif
641	–	fileInit->read_xyz( simnfo ); // default velocities on
524
525	<	delete fileInit;
644	<	}
645	<	else{
525	>	globalGroupMembership[globalID] = globalGroupIndex[j+groupOffset];
526
527	<	#ifdef IS_MPI
527	>	myCutoffGroup->addAtom(info[k].atoms[tempI]);
528
529	<	// no init from bass
530	<
531	<	sprintf( painCave.errMsg,
532	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
533	<	painCave.isFatal;
654	<	simError();
655	<
656	<	#else
529	>	cutoffAtomSet.insert(tempI);
530	>	}
531	>
532	>	molInfo.myCutoffGroups.push_back(myCutoffGroup);
533	>	groupOffset++;
534
535	<	initFromBass();
535	>	}//end for (j = 0; j < molInfo.nCutoffGroups; j++)
536
537	+	//creat a cutoff group for every atom  in current molecule which does not belong to cutoffgroup defined at mdl file
538
539	<	#endif
662	<	}
539	>	for(j = 0; j < molInfo.nAtoms; j++){
540
541	+	if(cutoffAtomSet.find(molInfo.myAtoms[j]->getIndex()) == cutoffAtomSet.end()){
542	+	myCutoffGroup = new CutoffGroup();
543	+	myCutoffGroup->addAtom(molInfo.myAtoms[j]);
544	+	myCutoffGroup->setGlobalIndex(globalGroupIndex[j + groupOffset]);
545		#ifdef IS_MPI
546	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
547	<	MPIcheckPoint();
548	<	#endif // is_mpi
546	>	globalID = info[k].atoms[atomOffset + j]->getGlobalIndex()
547	>	#else
548	>	globalID = info[k].atoms[atomOffset + j]->getIndex();
549	>	#endif
550	>	globalGroupMembership[globalID] = globalGroupIndex[j+groupOffset];
551	>	molInfo.myCutoffGroups.push_back(myCutoffGroup);
552	>	groupOffset++;
553	>	}
554	>
555	>	}
556
557	+	// After this is all set up, scan through the atoms to
558	+	// see if they can be added to the integrableObjects:
559
560	<
561	<
672	<
560	>	molInfo.myIntegrableObjects.clear();
561	>
562
563	<
563	>	for (j = 0; j < molInfo.nAtoms; j++){
564	>
565		#ifdef IS_MPI
566	<	if( worldRank == 0 ){
567	<	#endif // is_mpi
568	<
569	<	if( the_globals->haveFinalConfig() ){
570	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
571	<	}
572	<	else{
573	<	strcpy( simnfo->finalName, inFileName );
574	<	char* endTest;
575	<	int nameLength = strlen( simnfo->finalName );
576	<	endTest = &(simnfo->finalName[nameLength - 5]);
577	<	if( !strcmp( endTest, ".bass" ) ){
688	<	strcpy( endTest, ".eor" );
566	>	slJ = molInfo.myAtoms[j]->getGlobalIndex();
567	>	#else
568	>	slJ = j+atomOffset;
569	>	#endif
570	>
571	>	// if they aren't on the skip list, then they can be integrated
572	>
573	>	if (skipList.find(slJ) == skipList.end()) {
574	>	mySD = (StuntDouble *) molInfo.myAtoms[j];
575	>	info[k].integrableObjects.push_back(mySD);
576	>	molInfo.myIntegrableObjects.push_back(mySD);
577	>	}
578		}
579	<	else if( !strcmp( endTest, ".BASS" ) ){
580	<	strcpy( endTest, ".eor" );
579	>
580	>	// all rigid bodies are integrated:
581	>
582	>	for (j = 0; j < molInfo.nRigidBodies; j++) {
583	>	mySD = (StuntDouble *) molInfo.myRigidBodies[j];
584	>	info[k].integrableObjects.push_back(mySD);
585	>	molInfo.myIntegrableObjects.push_back(mySD);
586		}
693	–	else{
694	–	endTest = &(simnfo->finalName[nameLength - 4]);
695	–	if( !strcmp( endTest, ".bss" ) ){
696	–	strcpy( endTest, ".eor" );
697	–	}
698	–	else if( !strcmp( endTest, ".mdl" ) ){
699	–	strcpy( endTest, ".eor" );
700	–	}
701	–	else{
702	–	strcat( simnfo->finalName, ".eor" );
703	–	}
704	–	}
705	–	}
706	–
707	–	// make the sample and status out names
708	–
709	–	strcpy( simnfo->sampleName, inFileName );
710	–	char* endTest;
711	–	int nameLength = strlen( simnfo->sampleName );
712	–	endTest = &(simnfo->sampleName[nameLength - 5]);
713	–	if( !strcmp( endTest, ".bass" ) ){
714	–	strcpy( endTest, ".dump" );
715	–	}
716	–	else if( !strcmp( endTest, ".BASS" ) ){
717	–	strcpy( endTest, ".dump" );
718	–	}
719	–	else{
720	–	endTest = &(simnfo->sampleName[nameLength - 4]);
721	–	if( !strcmp( endTest, ".bss" ) ){
722	–	strcpy( endTest, ".dump" );
723	–	}
724	–	else if( !strcmp( endTest, ".mdl" ) ){
725	–	strcpy( endTest, ".dump" );
726	–	}
727	–	else{
728	–	strcat( simnfo->sampleName, ".dump" );
729	–	}
730	–	}
731	–
732	–	strcpy( simnfo->statusName, inFileName );
733	–	nameLength = strlen( simnfo->statusName );
734	–	endTest = &(simnfo->statusName[nameLength - 5]);
735	–	if( !strcmp( endTest, ".bass" ) ){
736	–	strcpy( endTest, ".stat" );
737	–	}
738	–	else if( !strcmp( endTest, ".BASS" ) ){
739	–	strcpy( endTest, ".stat" );
740	–	}
741	–	else{
742	–	endTest = &(simnfo->statusName[nameLength - 4]);
743	–	if( !strcmp( endTest, ".bss" ) ){
744	–	strcpy( endTest, ".stat" );
745	–	}
746	–	else if( !strcmp( endTest, ".mdl" ) ){
747	–	strcpy( endTest, ".stat" );
748	–	}
749	–	else{
750	–	strcat( simnfo->statusName, ".stat" );
751	–	}
752	–	}
753	–
754	–	#ifdef IS_MPI
755	–	}
756	–	#endif // is_mpi
757	–
758	–	// set the status, sample, and themal kick times
759	–
760	–	if( the_globals->haveSampleTime() ){
761	–	simnfo->sampleTime = the_globals->getSampleTime();
762	–	simnfo->statusTime = simnfo->sampleTime;
763	–	simnfo->thermalTime = simnfo->sampleTime;
764	–	}
765	–	else{
766	–	simnfo->sampleTime = the_globals->getRunTime();
767	–	simnfo->statusTime = simnfo->sampleTime;
768	–	simnfo->thermalTime = simnfo->sampleTime;
769	–	}
587
771	–	if( the_globals->haveStatusTime() ){
772	–	simnfo->statusTime = the_globals->getStatusTime();
773	–	}
588
589	<	if( the_globals->haveThermalTime() ){
776	<	simnfo->thermalTime = the_globals->getThermalTime();
777	<	}
589	>	/*
590
591	<	// check for the temperature set flag
591	>	//creat ConstraintPair.
592	>	molInfo.myConstraintPair.clear();
593	>
594	>	for (j = 0; j < molInfo.nBonds; j++){
595
596	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
596	>	//if both atoms are in the same rigid body, just skip it
597	>	currentBond = comp_stamps[stampID]->getBond(j);
598	>	if(!comp_stamps[stampID]->isBondInSameRigidBody(currentBond)){
599
600	+	tempI = currentBond->getA() + atomOffset;
601	+	if( comp_stamps[stampID]->isAtomInRigidBody(currentBond->getA(), whichRigidBody, consAtomIndex))
602	+	consElement1 = new ConstraintRigidBody(molInfo.myRigidBodies[whichRigidBody], consAtomIndex);
603	+	else
604	+	consElement1 = new ConstraintAtom(info[k].atoms[tempI]);
605
606	<	// make the integrator
607	<
608	<
609	<	NVT*  myNVT = NULL;
610	<	NPTi* myNPTi = NULL;
789	<	NPTf* myNPTf = NULL;
790	<	NPTim* myNPTim = NULL;
606	>	tempJ =  currentBond->getB() + atomOffset;
607	>	if(comp_stamps[stampID]->isAtomInRigidBody(currentBond->getB(), whichRigidBody, consAtomIndex))
608	>	consElement2 = new ConstraintRigidBody(molInfo.myRigidBodies[whichRigidBody], consAtomIndex);
609	>	else
610	>	consElement2 = new ConstraintAtom(info[k].atoms[tempJ]);
611
612	<	switch( ensembleCase ){
612	>	consPair = new DistanceConstraintPair(consElement1, consElement2);
613	>	molInfo.myConstraintPairs.push_back(consPair);
614	>	}
615	>	}
616	>
617	>	//loop over rigid bodies, if two rigid bodies share same joint, creat a HingeConstraintPair
618	>	for (int rb1 = 0; rb1 < molInfo.nRigidBodies -1 ; rb1++){
619	>	for (int rb2 = rb1 + 1; rb2 < molInfo.nRigidBodies ; rb2++){
620	>
621	>	jointAtoms = comp_stamps[stampID]->getJointAtoms(rb1, rb2);
622
623	<	case NVE_ENS:
624	<	new NVE( simnfo, the_ff );
625	<	break;
623	>	for(size_t m = 0; m < jointAtoms.size(); m++){
624	>	consElement1 = new ConstraintRigidBody(molInfo.myRigidBodies[rb1], jointAtoms[m].first);
625	>	consElement2 = new ConstraintRigidBody(molInfo.myRigidBodies[rb2], jointAtoms[m].second);
626
627	<	case NVT_ENS:
628	<	myNVT = new NVT( simnfo, the_ff );
629	<	myNVT->setTargetTemp(the_globals->getTargetTemp());
627	>	consPair = new JointConstraintPair(consElement1, consElement2);
628	>	molInfo.myConstraintPairs.push_back(consPair);
629	>	}
630
631	<	if (the_globals->haveTauThermostat())
632	<	myNVT->setTauThermostat(the_globals->getTauThermostat());
631	>	}
632	>	}
633	>
634	>	*/
635	>	// send the arrays off to the forceField for init.
636	>
637	>	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
638	>	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
639	>	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
640	>	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
641	>	theTorsions);
642
643	<	else {
806	<	sprintf( painCave.errMsg,
807	<	"SimSetup error: If you use the NVT\n"
808	<	"    ensemble, you must set tauThermostat.\n");
809	<	painCave.isFatal = 1;
810	<	simError();
811	<	}
812	<	break;
643	>	info[k].molecules[i].initialize(molInfo);
644
814	–	case NPTi_ENS:
815	–	myNPTi = new NPTi( simnfo, the_ff );
816	–	myNPTi->setTargetTemp( the_globals->getTargetTemp());
645
646	<	if (the_globals->haveTargetPressure())
647	<	myNPTi->setTargetPressure(the_globals->getTargetPressure());
648	<	else {
649	<	sprintf( painCave.errMsg,
650	<	"SimSetup error: If you use a constant pressure\n"
651	<	"    ensemble, you must set targetPressure in the BASS file.\n");
824	<	painCave.isFatal = 1;
825	<	simError();
826	<	}
827	<
828	<	if( the_globals->haveTauThermostat() )
829	<	myNPTi->setTauThermostat( the_globals->getTauThermostat() );
830	<	else{
831	<	sprintf( painCave.errMsg,
832	<	"SimSetup error: If you use an NPT\n"
833	<	"    ensemble, you must set tauThermostat.\n");
834	<	painCave.isFatal = 1;
835	<	simError();
836	<	}
646	>	atomOffset += molInfo.nAtoms;
647	>	delete[] theBonds;
648	>	delete[] theBends;
649	>	delete[] theTorsions;
650	>	}
651	>	}
652
653	<	if( the_globals->haveTauBarostat() )
654	<	myNPTi->setTauBarostat( the_globals->getTauBarostat() );
655	<	else{
656	<	sprintf( painCave.errMsg,
842	<	"SimSetup error: If you use an NPT\n"
843	<	"    ensemble, you must set tauBarostat.\n");
844	<	painCave.isFatal = 1;
845	<	simError();
846	<	}
847	<	break;
653	>	#ifdef IS_MPI
654	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
655	>	MPIcheckPoint();
656	>	#endif // is_mpi
657
658	<	case NPTf_ENS:
850	<	myNPTf = new NPTf( simnfo, the_ff );
851	<	myNPTf->setTargetTemp( the_globals->getTargetTemp());
658	>	}
659
660	<	if (the_globals->haveTargetPressure())
661	<	myNPTf->setTargetPressure(the_globals->getTargetPressure());
662	<	else {
663	<	sprintf( painCave.errMsg,
664	<	"SimSetup error: If you use a constant pressure\n"
665	<	"    ensemble, you must set targetPressure in the BASS file.\n");
666	<	painCave.isFatal = 1;
667	<	simError();
861	<	}
660	>	void SimSetup::initFromBass(void){
661	>	int i, j, k;
662	>	int n_cells;
663	>	double cellx, celly, cellz;
664	>	double temp1, temp2, temp3;
665	>	int n_per_extra;
666	>	int n_extra;
667	>	int have_extra, done;
668
669	<	if( the_globals->haveTauThermostat() )
670	<	myNPTf->setTauThermostat( the_globals->getTauThermostat() );
671	<	else{
672	<	sprintf( painCave.errMsg,
867	<	"SimSetup error: If you use an NPT\n"
868	<	"    ensemble, you must set tauThermostat.\n");
869	<	painCave.isFatal = 1;
870	<	simError();
871	<	}
669	>	double vel[3];
670	>	vel[0] = 0.0;
671	>	vel[1] = 0.0;
672	>	vel[2] = 0.0;
673
674	<	if( the_globals->haveTauBarostat() )
675	<	myNPTf->setTauBarostat( the_globals->getTauBarostat() );
676	<	else{
876	<	sprintf( painCave.errMsg,
877	<	"SimSetup error: If you use an NPT\n"
878	<	"    ensemble, you must set tauBarostat.\n");
879	<	painCave.isFatal = 1;
880	<	simError();
881	<	}
882	<	break;
883	<
884	<	case NPTim_ENS:
885	<	myNPTim = new NPTim( simnfo, the_ff );
886	<	myNPTim->setTargetTemp( the_globals->getTargetTemp());
674	>	temp1 = (double) tot_nmol / 4.0;
675	>	temp2 = pow(temp1, (1.0 / 3.0));
676	>	temp3 = ceil(temp2);
677
678	<	if (the_globals->haveTargetPressure())
679	<	myNPTim->setTargetPressure(the_globals->getTargetPressure());
680	<	else {
681	<	sprintf( painCave.errMsg,
892	<	"SimSetup error: If you use a constant pressure\n"
893	<	"    ensemble, you must set targetPressure in the BASS file.\n");
894	<	painCave.isFatal = 1;
895	<	simError();
896	<	}
897	<
898	<	if( the_globals->haveTauThermostat() )
899	<	myNPTim->setTauThermostat( the_globals->getTauThermostat() );
900	<	else{
901	<	sprintf( painCave.errMsg,
902	<	"SimSetup error: If you use an NPT\n"
903	<	"    ensemble, you must set tauThermostat.\n");
904	<	painCave.isFatal = 1;
905	<	simError();
906	<	}
678	>	have_extra = 0;
679	>	if (temp2 < temp3){
680	>	// we have a non-complete lattice
681	>	have_extra = 1;
682
683	<	if( the_globals->haveTauBarostat() )
684	<	myNPTim->setTauBarostat( the_globals->getTauBarostat() );
685	<	else{
686	<	sprintf( painCave.errMsg,
687	<	"SimSetup error: If you use an NPT\n"
688	<	"    ensemble, you must set tauBarostat.\n");
683	>	n_cells = (int) temp3 - 1;
684	>	cellx = info[0].boxL[0] / temp3;
685	>	celly = info[0].boxL[1] / temp3;
686	>	cellz = info[0].boxL[2] / temp3;
687	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
688	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
689	>	n_per_extra = (int) ceil(temp1);
690	>
691	>	if (n_per_extra > 4){
692	>	sprintf(painCave.errMsg,
693	>	"SimSetup error. There has been an error in constructing"
694	>	" the non-complete lattice.\n");
695		painCave.isFatal = 1;
696		simError();
697		}
917	–	break;
918	–
919	–
920	–
921	–	default:
922	–	sprintf( painCave.errMsg,
923	–	"SimSetup Error. Unrecognized ensemble in case statement.\n");
924	–	painCave.isFatal = 1;
925	–	simError();
698		}
699	+	else{
700	+	n_cells = (int) temp3;
701	+	cellx = info[0].boxL[0] / temp3;
702	+	celly = info[0].boxL[1] / temp3;
703	+	cellz = info[0].boxL[2] / temp3;
704	+	}
705
706	+	current_mol = 0;
707	+	current_comp_mol = 0;
708	+	current_comp = 0;
709	+	current_atom_ndx = 0;
710
711	<	#ifdef IS_MPI
712	<	mpiSim->mpiRefresh();
713	<	#endif
711	>	for (i = 0; i < n_cells ; i++){
712	>	for (j = 0; j < n_cells; j++){
713	>	for (k = 0; k < n_cells; k++){
714	>	makeElement(i * cellx, j * celly, k * cellz);
715
716	<	// initialize the Fortran
716	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
717
718	+	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
719
720	<	simnfo->refreshSim();
721	<
722	<	if( !strcmp( simnfo->mixingRule, "standard") ){
939	<	the_ff->initForceField( LB_MIXING_RULE );
940	<	}
941	<	else if( !strcmp( simnfo->mixingRule, "explicit") ){
942	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
720	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
721	>	}
722	>	}
723		}
724	<	else{
725	<	sprintf( painCave.errMsg,
726	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
727	<	simnfo->mixingRule );
728	<	painCave.isFatal = 1;
729	<	simError();
724	>
725	>	if (have_extra){
726	>	done = 0;
727	>
728	>	int start_ndx;
729	>	for (i = 0; i < (n_cells + 1) && !done; i++){
730	>	for (j = 0; j < (n_cells + 1) && !done; j++){
731	>	if (i < n_cells){
732	>	if (j < n_cells){
733	>	start_ndx = n_cells;
734	>	}
735	>	else
736	>	start_ndx = 0;
737	>	}
738	>	else
739	>	start_ndx = 0;
740	>
741	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
742	>	makeElement(i * cellx, j * celly, k * cellz);
743	>	done = (current_mol >= tot_nmol);
744	>
745	>	if (!done && n_per_extra > 1){
746	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
747	>	k * cellz);
748	>	done = (current_mol >= tot_nmol);
749	>	}
750	>
751	>	if (!done && n_per_extra > 2){
752	>	makeElement(i * cellx, j * celly + 0.5 * celly,
753	>	k * cellz + 0.5 * cellz);
754	>	done = (current_mol >= tot_nmol);
755	>	}
756	>
757	>	if (!done && n_per_extra > 3){
758	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
759	>	k * cellz + 0.5 * cellz);
760	>	done = (current_mol >= tot_nmol);
761	>	}
762	>	}
763	>	}
764	>	}
765		}
766
767	+	for (i = 0; i < info[0].n_atoms; i++){
768	+	info[0].atoms[i]->setVel(vel);
769	+	}
770	+	}
771
772	<	#ifdef IS_MPI
773	<	strcpy( checkPointMsg,
774	<	"Successfully intialized the mixingRule for Fortran." );
775	<	MPIcheckPoint();
776	<	#endif // is_mpi
772	>	void SimSetup::makeElement(double x, double y, double z){
773	>	int k;
774	>	AtomStamp* current_atom;
775	>	DirectionalAtom* dAtom;
776	>	double rotMat[3][3];
777	>	double pos[3];
778	>
779	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
780	>	current_atom = comp_stamps[current_comp]->getAtom(k);
781	>	if (!current_atom->havePosition()){
782	>	sprintf(painCave.errMsg,
783	>	"SimSetup:initFromBass error.\n"
784	>	"\tComponent %s, atom %s does not have a position specified.\n"
785	>	"\tThe initialization routine is unable to give a start"
786	>	" position.\n",
787	>	comp_stamps[current_comp]->getID(), current_atom->getType());
788	>	painCave.isFatal = 1;
789	>	simError();
790	>	}
791	>
792	>	pos[0] = x + current_atom->getPosX();
793	>	pos[1] = y + current_atom->getPosY();
794	>	pos[2] = z + current_atom->getPosZ();
795	>
796	>	info[0].atoms[current_atom_ndx]->setPos(pos);
797	>
798	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
799	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
800	>
801	>	rotMat[0][0] = 1.0;
802	>	rotMat[0][1] = 0.0;
803	>	rotMat[0][2] = 0.0;
804	>
805	>	rotMat[1][0] = 0.0;
806	>	rotMat[1][1] = 1.0;
807	>	rotMat[1][2] = 0.0;
808	>
809	>	rotMat[2][0] = 0.0;
810	>	rotMat[2][1] = 0.0;
811	>	rotMat[2][2] = 1.0;
812	>
813	>	dAtom->setA(rotMat);
814	>	}
815	>
816	>	current_atom_ndx++;
817	>	}
818	>
819	>	current_mol++;
820	>	current_comp_mol++;
821	>
822	>	if (current_comp_mol >= components_nmol[current_comp]){
823	>	current_comp_mol = 0;
824	>	current_comp++;
825	>	}
826		}
827
828
829	<	void SimSetup::makeMolecules( void ){
829	>	void SimSetup::gatherInfo(void){
830	>	int i;
831
832	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
833	<	molInit info;
965	<	DirectionalAtom* dAtom;
966	<	LinkedAssign* extras;
967	<	LinkedAssign* current_extra;
968	<	AtomStamp* currentAtom;
969	<	BondStamp* currentBond;
970	<	BendStamp* currentBend;
971	<	TorsionStamp* currentTorsion;
832	>	ensembleCase = -1;
833	>	ffCase = -1;
834
835	<	bond_pair* theBonds;
974	<	bend_set* theBends;
975	<	torsion_set* theTorsions;
835	>	// set the easy ones first
836
837	<
838	<	//init the forceField paramters
837	>	for (i = 0; i < nInfo; i++){
838	>	info[i].target_temp = globals->getTargetTemp();
839	>	info[i].dt = globals->getDt();
840	>	info[i].run_time = globals->getRunTime();
841	>	}
842	>	n_components = globals->getNComponents();
843
980	–	the_ff->readParams();
844
845	<
983	<	// init the atoms
845	>	// get the forceField
846
847	<	double ux, uy, uz, u, uSqr;
986	<
987	<	atomOffset = 0;
988	<	excludeOffset = 0;
989	<	for(i=0; i<simnfo->n_mol; i++){
990	<
991	<	stampID = the_molecules[i].getStampID();
847	>	strcpy(force_field, globals->getForceField());
848
849	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
850	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
851	<	info.nBends    = comp_stamps[stampID]->getNBends();
852	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
853	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
849	>	if (!strcasecmp(force_field, "DUFF")){
850	>	ffCase = FF_DUFF;
851	>	}
852	>	else if (!strcasecmp(force_field, "LJ")){
853	>	ffCase = FF_LJ;
854	>	}
855	>	else if (!strcasecmp(force_field, "EAM")){
856	>	ffCase = FF_EAM;
857	>	}
858	>	else if (!strcasecmp(force_field, "WATER")){
859	>	ffCase = FF_H2O;
860	>	}
861	>	else{
862	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
863	>	force_field);
864	>	painCave.isFatal = 1;
865	>	simError();
866	>	}
867
868	<	info.myAtoms = &the_atoms[atomOffset];
1000	<	info.myExcludes = &the_excludes[excludeOffset];
1001	<	info.myBonds = new Bond*[info.nBonds];
1002	<	info.myBends = new Bend*[info.nBends];
1003	<	info.myTorsions = new Torsion*[info.nTorsions];
868	>	// get the ensemble
869
870	<	theBonds = new bond_pair[info.nBonds];
871	<	theBends = new bend_set[info.nBends];
872	<	theTorsions = new torsion_set[info.nTorsions];
873	<
874	<	// make the Atoms
875	<
876	<	for(j=0; j<info.nAtoms; j++){
877	<
878	<	currentAtom = comp_stamps[stampID]->getAtom( j );
879	<	if( currentAtom->haveOrientation() ){
880	<
881	<	dAtom = new DirectionalAtom(j + atomOffset);
882	<	simnfo->n_oriented++;
883	<	info.myAtoms[j] = dAtom;
884	<
885	<	ux = currentAtom->getOrntX();
886	<	uy = currentAtom->getOrntY();
887	<	uz = currentAtom->getOrntZ();
888	<
889	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
890	<
891	<	u = sqrt( uSqr );
892	<	ux = ux / u;
893	<	uy = uy / u;
894	<	uz = uz / u;
895	<
896	<	dAtom->setSUx( ux );
897	<	dAtom->setSUy( uy );
898	<	dAtom->setSUz( uz );
870	>	strcpy(ensemble, globals->getEnsemble());
871	>
872	>	if (!strcasecmp(ensemble, "NVE")){
873	>	ensembleCase = NVE_ENS;
874	>	}
875	>	else if (!strcasecmp(ensemble, "NVT")){
876	>	ensembleCase = NVT_ENS;
877	>	}
878	>	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
879	>	ensembleCase = NPTi_ENS;
880	>	}
881	>	else if (!strcasecmp(ensemble, "NPTf")){
882	>	ensembleCase = NPTf_ENS;
883	>	}
884	>	else if (!strcasecmp(ensemble, "NPTxyz")){
885	>	ensembleCase = NPTxyz_ENS;
886	>	}
887	>	else{
888	>	sprintf(painCave.errMsg,
889	>	"SimSetup Warning. Unrecognized Ensemble -> %s \n"
890	>	"\treverting to NVE for this simulation.\n",
891	>	ensemble);
892	>	painCave.isFatal = 0;
893	>	simError();
894	>	strcpy(ensemble, "NVE");
895	>	ensembleCase = NVE_ENS;
896	>	}
897	>
898	>	for (i = 0; i < nInfo; i++){
899	>	strcpy(info[i].ensemble, ensemble);
900	>
901	>	// get the mixing rule
902	>
903	>	strcpy(info[i].mixingRule, globals->getMixingRule());
904	>	info[i].usePBC = globals->getPBC();
905	>	}
906	>
907	>	// get the components and calculate the tot_nMol and indvidual n_mol
908	>
909	>	the_components = globals->getComponents();
910	>	components_nmol = new int[n_components];
911	>
912	>
913	>	if (!globals->haveNMol()){
914	>	// we don't have the total number of molecules, so we assume it is
915	>	// given in each component
916	>
917	>	tot_nmol = 0;
918	>	for (i = 0; i < n_components; i++){
919	>	if (!the_components[i]->haveNMol()){
920	>	// we have a problem
921	>	sprintf(painCave.errMsg,
922	>	"SimSetup Error. No global NMol or component NMol given.\n"
923	>	"\tCannot calculate the number of atoms.\n");
924	>	painCave.isFatal = 1;
925	>	simError();
926		}
927	<	else{
928	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
929	<	}
930	<	info.myAtoms[j]->setType( currentAtom->getType() );
931	<
932	<	#ifdef IS_MPI
933	<
934	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
935	<
936	<	#endif // is_mpi
937	<	}
938	<
939	<	// make the bonds
940	<	for(j=0; j<info.nBonds; j++){
941	<
1050	<	currentBond = comp_stamps[stampID]->getBond( j );
1051	<	theBonds[j].a = currentBond->getA() + atomOffset;
1052	<	theBonds[j].b = currentBond->getB() + atomOffset;
927	>
928	>	tot_nmol += the_components[i]->getNMol();
929	>	components_nmol[i] = the_components[i]->getNMol();
930	>	}
931	>	}
932	>	else{
933	>	sprintf(painCave.errMsg,
934	>	"SimSetup error.\n"
935	>	"\tSorry, the ability to specify total"
936	>	" nMols and then give molfractions in the components\n"
937	>	"\tis not currently supported."
938	>	" Please give nMol in the components.\n");
939	>	painCave.isFatal = 1;
940	>	simError();
941	>	}
942
943	<	exI = theBonds[j].a;
944	<	exJ = theBonds[j].b;
943	>	//check whether sample time, status time, thermal time and reset time are divisble by dt
944	>	if (globals->haveSampleTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
945	>	sprintf(painCave.errMsg,
946	>	"Sample time is not divisible by dt.\n"
947	>	"\tThis will result in samples that are not uniformly\n"
948	>	"\tdistributed in time.  If this is a problem, change\n"
949	>	"\tyour sampleTime variable.\n");
950	>	painCave.isFatal = 0;
951	>	simError();
952	>	}
953
954	<	// exclude_I must always be the smaller of the pair
955	<	if( exI > exJ ){
956	<	tempEx = exI;
957	<	exI = exJ;
958	<	exJ = tempEx;
959	<	}
960	<	#ifdef IS_MPI
961	<	tempEx = exI;
962	<	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
954	>	if (globals->haveStatusTime() && !isDivisible(globals->getStatusTime(), globals->getDt())){
955	>	sprintf(painCave.errMsg,
956	>	"Status time is not divisible by dt.\n"
957	>	"\tThis will result in status reports that are not uniformly\n"
958	>	"\tdistributed in time.  If this is a problem, change \n"
959	>	"\tyour statusTime variable.\n");
960	>	painCave.isFatal = 0;
961	>	simError();
962	>	}
963
964	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
965	<	#endif  //is_mpi
964	>	if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
965	>	sprintf(painCave.errMsg,
966	>	"Thermal time is not divisible by dt.\n"
967	>	"\tThis will result in thermalizations that are not uniformly\n"
968	>	"\tdistributed in time.  If this is a problem, change \n"
969	>	"\tyour thermalTime variable.\n");
970	>	painCave.isFatal = 0;
971	>	simError();
972	>	}
973	>
974	>	if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
975	>	sprintf(painCave.errMsg,
976	>	"Reset time is not divisible by dt.\n"
977	>	"\tThis will result in integrator resets that are not uniformly\n"
978	>	"\tdistributed in time.  If this is a problem, change\n"
979	>	"\tyour resetTime variable.\n");
980	>	painCave.isFatal = 0;
981	>	simError();
982	>	}
983	>
984	>	// set the status, sample, and thermal kick times
985	>
986	>	for (i = 0; i < nInfo; i++){
987	>	if (globals->haveSampleTime()){
988	>	info[i].sampleTime = globals->getSampleTime();
989	>	info[i].statusTime = info[i].sampleTime;
990		}
991	<	excludeOffset += info.nBonds;
991	>	else{
992	>	info[i].sampleTime = globals->getRunTime();
993	>	info[i].statusTime = info[i].sampleTime;
994	>	}
995
996	<	//make the bends
997	<	for(j=0; j<info.nBends; j++){
1079	<
1080	<	currentBend = comp_stamps[stampID]->getBend( j );
1081	<	theBends[j].a = currentBend->getA() + atomOffset;
1082	<	theBends[j].b = currentBend->getB() + atomOffset;
1083	<	theBends[j].c = currentBend->getC() + atomOffset;
1084	<
1085	<	if( currentBend->haveExtras() ){
1086	<
1087	<	extras = currentBend->getExtras();
1088	<	current_extra = extras;
1089	<
1090	<	while( current_extra != NULL ){
1091	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
1092	<
1093	<	switch( current_extra->getType() ){
1094	<
1095	<	case 0:
1096	<	theBends[j].ghost =
1097	<	current_extra->getInt() + atomOffset;
1098	<	theBends[j].isGhost = 1;
1099	<	break;
1100	<
1101	<	case 1:
1102	<	theBends[j].ghost =
1103	<	(int)current_extra->getDouble() + atomOffset;
1104	<	theBends[j].isGhost = 1;
1105	<	break;
1106	<
1107	<	default:
1108	<	sprintf( painCave.errMsg,
1109	<	"SimSetup Error: ghostVectorSource was neither a "
1110	<	"double nor an int.\n"
1111	<	"-->Bend[%d] in %s\n",
1112	<	j, comp_stamps[stampID]->getID() );
1113	<	painCave.isFatal = 1;
1114	<	simError();
1115	<	}
1116	<	}
1117	<
1118	<	else{
1119	<
1120	<	sprintf( painCave.errMsg,
1121	<	"SimSetup Error: unhandled bend assignment:\n"
1122	<	"    -->%s in Bend[%d] in %s\n",
1123	<	current_extra->getlhs(),
1124	<	j, comp_stamps[stampID]->getID() );
1125	<	painCave.isFatal = 1;
1126	<	simError();
1127	<	}
1128	<
1129	<	current_extra = current_extra->getNext();
1130	<	}
1131	<	}
1132	<
1133	<	if( !theBends[j].isGhost ){
1134	<
1135	<	exI = theBends[j].a;
1136	<	exJ = theBends[j].c;
1137	<	}
1138	<	else{
1139	<
1140	<	exI = theBends[j].a;
1141	<	exJ = theBends[j].b;
1142	<	}
1143	<
1144	<	// exclude_I must always be the smaller of the pair
1145	<	if( exI > exJ ){
1146	<	tempEx = exI;
1147	<	exI = exJ;
1148	<	exJ = tempEx;
1149	<	}
1150	<	#ifdef IS_MPI
1151	<	tempEx = exI;
1152	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
1153	<	tempEx = exJ;
1154	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1155	<
1156	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1157	<	#else  // isn't MPI
1158	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1159	<	#endif  //is_mpi
996	>	if (globals->haveStatusTime()){
997	>	info[i].statusTime = globals->getStatusTime();
998		}
1161	–	excludeOffset += info.nBends;
999
1000	<	for(j=0; j<info.nTorsions; j++){
1001	<
1002	<	currentTorsion = comp_stamps[stampID]->getTorsion( j );
1003	<	theTorsions[j].a = currentTorsion->getA() + atomOffset;
1004	<	theTorsions[j].b = currentTorsion->getB() + atomOffset;
1168	<	theTorsions[j].c = currentTorsion->getC() + atomOffset;
1169	<	theTorsions[j].d = currentTorsion->getD() + atomOffset;
1170	<
1171	<	exI = theTorsions[j].a;
1172	<	exJ = theTorsions[j].d;
1000	>	if (globals->haveThermalTime()){
1001	>	info[i].thermalTime = globals->getThermalTime();
1002	>	} else {
1003	>	info[i].thermalTime = globals->getRunTime();
1004	>	}
1005
1006	<	// exclude_I must always be the smaller of the pair
1007	<	if( exI > exJ ){
1008	<	tempEx = exI;
1009	<	exI = exJ;
1178	<	exJ = tempEx;
1179	<	}
1180	<	#ifdef IS_MPI
1181	<	tempEx = exI;
1182	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
1183	<	tempEx = exJ;
1184	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
1185	<
1186	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1187	<	#else  // isn't MPI
1188	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1189	<	#endif  //is_mpi
1006	>	info[i].resetIntegrator = 0;
1007	>	if( globals->haveResetTime() ){
1008	>	info[i].resetTime = globals->getResetTime();
1009	>	info[i].resetIntegrator = 1;
1010		}
1191	–	excludeOffset += info.nTorsions;
1011
1012	+	// check for the temperature set flag
1013
1014	<	// send the arrays off to the forceField for init.
1014	>	if (globals->haveTempSet())
1015	>	info[i].setTemp = globals->getTempSet();
1016
1017	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
1197	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
1198	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
1199	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
1017	>	// check for the extended State init
1018
1019	+	info[i].useInitXSstate = globals->getUseInitXSstate();
1020	+	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
1021
1022	<	the_molecules[i].initialize( info );
1023	<
1024	<
1025	<	atomOffset += info.nAtoms;
1026	<	delete[] theBonds;
1027	<	delete[] theBends;
1028	<	delete[] theTorsions;
1022	>	// check for thermodynamic integration
1023	>	if (globals->getUseSolidThermInt() && !globals->getUseLiquidThermInt()) {
1024	>	if (globals->haveThermIntLambda() && globals->haveThermIntK()) {
1025	>	info[i].useSolidThermInt = globals->getUseSolidThermInt();
1026	>	info[i].thermIntLambda = globals->getThermIntLambda();
1027	>	info[i].thermIntK = globals->getThermIntK();
1028	>
1029	>	Restraints *myRestraint = new Restraints(tot_nmol, info[i].thermIntLambda, info[i].thermIntK);
1030	>	info[i].restraint = myRestraint;
1031	>	}
1032	>	else {
1033	>	sprintf(painCave.errMsg,
1034	>	"SimSetup Error:\n"
1035	>	"\tKeyword useSolidThermInt was set to 'true' but\n"
1036	>	"\tthermodynamicIntegrationLambda (and/or\n"
1037	>	"\tthermodynamicIntegrationK) was not specified.\n"
1038	>	"\tPlease provide a lambda value and k value in your .bass file.\n");
1039	>	painCave.isFatal = 1;
1040	>	simError();
1041	>	}
1042	>	}
1043	>	else if(globals->getUseLiquidThermInt()) {
1044	>	if (globals->getUseSolidThermInt()) {
1045	>	sprintf( painCave.errMsg,
1046	>	"SimSetup Warning: It appears that you have both solid and\n"
1047	>	"\tliquid thermodynamic integration activated in your .bass\n"
1048	>	"\tfile. To avoid confusion, specify only one technique in\n"
1049	>	"\tyour .bass file. Liquid-state thermodynamic integration\n"
1050	>	"\twill be assumed for the current simulation. If this is not\n"
1051	>	"\twhat you desire, set useSolidThermInt to 'true' and\n"
1052	>	"\tuseLiquidThermInt to 'false' in your .bass file.\n");
1053	>	painCave.isFatal = 0;
1054	>	simError();
1055	>	}
1056	>	if (globals->haveThermIntLambda() && globals->haveThermIntK()) {
1057	>	info[i].useLiquidThermInt = globals->getUseLiquidThermInt();
1058	>	info[i].thermIntLambda = globals->getThermIntLambda();
1059	>	info[i].thermIntK = globals->getThermIntK();
1060	>	}
1061	>	else {
1062	>	sprintf(painCave.errMsg,
1063	>	"SimSetup Error:\n"
1064	>	"\tKeyword useLiquidThermInt was set to 'true' but\n"
1065	>	"\tthermodynamicIntegrationLambda (and/or\n"
1066	>	"\tthermodynamicIntegrationK) was not specified.\n"
1067	>	"\tPlease provide a lambda value and k value in your .bass file.\n");
1068	>	painCave.isFatal = 1;
1069	>	simError();
1070	>	}
1071	>	}
1072	>	else if(globals->haveThermIntLambda() || globals->haveThermIntK()){
1073	>	sprintf(painCave.errMsg,
1074	>	"SimSetup Warning: If you want to use Thermodynamic\n"
1075	>	"\tIntegration, set useSolidThermInt or useLiquidThermInt to\n"
1076	>	"\t'true' in your .bass file.  These keywords are set to\n"
1077	>	"\t'false' by default, so your lambda and/or k values are\n"
1078	>	"\tbeing ignored.\n");
1079	>	painCave.isFatal = 0;
1080	>	simError();
1081	>	}
1082		}
1083	+
1084	+	//setup seed for random number generator
1085	+	int seedValue;
1086
1087	+	if (globals->haveSeed()){
1088	+	seedValue = globals->getSeed();
1089	+
1090	+	if(seedValue / 1E9 == 0){
1091	+	sprintf(painCave.errMsg,
1092	+	"Seed for sprng library should contain at least 9 digits\n"
1093	+	"OOPSE will generate a seed for user\n");
1094	+	painCave.isFatal = 0;
1095	+	simError();
1096	+
1097	+	//using seed generated by system instead of invalid seed set by user
1098	+	#ifndef IS_MPI
1099	+	seedValue = make_sprng_seed();
1100	+	#else
1101	+	if (worldRank == 0){
1102	+	seedValue = make_sprng_seed();
1103	+	}
1104	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
1105	+	#endif
1106	+	}
1107	+	}//end of if branch of globals->haveSeed()
1108	+	else{
1109	+
1110	+	#ifndef IS_MPI
1111	+	seedValue = make_sprng_seed();
1112	+	#else
1113	+	if (worldRank == 0){
1114	+	seedValue = make_sprng_seed();
1115	+	}
1116	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
1117	+	#endif
1118	+	}//end of globals->haveSeed()
1119	+
1120	+	for (int i = 0; i < nInfo; i++){
1121	+	info[i].setSeed(seedValue);
1122	+	}
1123	+
1124		#ifdef IS_MPI
1125	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
1125	>	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
1126		MPIcheckPoint();
1127		#endif // is_mpi
1128	+	}
1129
1130	+
1131	+	void SimSetup::finalInfoCheck(void){
1132	+	int index;
1133	+	int usesDipoles;
1134	+	int usesCharges;
1135	+	int i;
1136	+
1137	+	for (i = 0; i < nInfo; i++){
1138	+	// check electrostatic parameters
1139	+
1140	+	index = 0;
1141	+	usesDipoles = 0;
1142	+	while ((index < info[i].n_atoms) && !usesDipoles){
1143	+	usesDipoles = (info[i].atoms[index])->hasDipole();
1144	+	index++;
1145	+	}
1146	+	index = 0;
1147	+	usesCharges = 0;
1148	+	while ((index < info[i].n_atoms) && !usesCharges){
1149	+	usesCharges= (info[i].atoms[index])->hasCharge();
1150	+	index++;
1151	+	}
1152	+	#ifdef IS_MPI
1153	+	int myUse = usesDipoles;
1154	+	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
1155	+	#endif //is_mpi
1156	+
1157	+	double theRcut, theRsw;
1158	+
1159	+	if (globals->haveRcut()) {
1160	+	theRcut = globals->getRcut();
1161	+
1162	+	if (globals->haveRsw())
1163	+	theRsw = globals->getRsw();
1164	+	else
1165	+	theRsw = theRcut;
1166	+
1167	+	info[i].setDefaultRcut(theRcut, theRsw);
1168	+
1169	+	} else {
1170	+
1171	+	the_ff->calcRcut();
1172	+	theRcut = info[i].getRcut();
1173	+
1174	+	if (globals->haveRsw())
1175	+	theRsw = globals->getRsw();
1176	+	else
1177	+	theRsw = theRcut;
1178	+
1179	+	info[i].setDefaultRcut(theRcut, theRsw);
1180	+	}
1181	+
1182	+	if (globals->getUseRF()){
1183	+	info[i].useReactionField = 1;
1184	+
1185	+	if (!globals->haveRcut()){
1186	+	sprintf(painCave.errMsg,
1187	+	"SimSetup Warning: No value was set for the cutoffRadius.\n"
1188	+	"\tOOPSE will use a default value of 15.0 angstroms"
1189	+	"\tfor the cutoffRadius.\n");
1190	+	painCave.isFatal = 0;
1191	+	simError();
1192	+	theRcut = 15.0;
1193	+	}
1194	+	else{
1195	+	theRcut = globals->getRcut();
1196	+	}
1197	+
1198	+	if (!globals->haveRsw()){
1199	+	sprintf(painCave.errMsg,
1200	+	"SimSetup Warning: No value was set for switchingRadius.\n"
1201	+	"\tOOPSE will use a default value of\n"
1202	+	"\t0.95 * cutoffRadius for the switchingRadius\n");
1203	+	painCave.isFatal = 0;
1204	+	simError();
1205	+	theRsw = 0.95 * theRcut;
1206	+	}
1207	+	else{
1208	+	theRsw = globals->getRsw();
1209	+	}
1210	+
1211	+	info[i].setDefaultRcut(theRcut, theRsw);
1212	+
1213	+	if (!globals->haveDielectric()){
1214	+	sprintf(painCave.errMsg,
1215	+	"SimSetup Error: No Dielectric constant was set.\n"
1216	+	"\tYou are trying to use Reaction Field without"
1217	+	"\tsetting a dielectric constant!\n");
1218	+	painCave.isFatal = 1;
1219	+	simError();
1220	+	}
1221	+	info[i].dielectric = globals->getDielectric();
1222	+	}
1223	+	else{
1224	+	if (usesDipoles || usesCharges){
1225	+
1226	+	if (!globals->haveRcut()){
1227	+	sprintf(painCave.errMsg,
1228	+	"SimSetup Warning: No value was set for the cutoffRadius.\n"
1229	+	"\tOOPSE will use a default value of 15.0 angstroms"
1230	+	"\tfor the cutoffRadius.\n");
1231	+	painCave.isFatal = 0;
1232	+	simError();
1233	+	theRcut = 15.0;
1234	+	}
1235	+	else{
1236	+	theRcut = globals->getRcut();
1237	+	}
1238	+
1239	+	if (!globals->haveRsw()){
1240	+	sprintf(painCave.errMsg,
1241	+	"SimSetup Warning: No value was set for switchingRadius.\n"
1242	+	"\tOOPSE will use a default value of\n"
1243	+	"\t0.95 * cutoffRadius for the switchingRadius\n");
1244	+	painCave.isFatal = 0;
1245	+	simError();
1246	+	theRsw = 0.95 * theRcut;
1247	+	}
1248	+	else{
1249	+	theRsw = globals->getRsw();
1250	+	}
1251	+
1252	+	info[i].setDefaultRcut(theRcut, theRsw);
1253	+
1254	+	}
1255	+	}
1256	+	}
1257	+	#ifdef IS_MPI
1258	+	strcpy(checkPointMsg, "post processing checks out");
1259	+	MPIcheckPoint();
1260	+	#endif // is_mpi
1261	+
1262		// clean up the forcefield
1217	–	the_ff->calcRcut();
1263		the_ff->cleanMe();
1219	–
1264		}
1265	+
1266	+	void SimSetup::initSystemCoords(void){
1267	+	int i;
1268
1269	<	void SimSetup::initFromBass( void ){
1269	>	char* inName;
1270
1271	<	int i, j, k;
1225	<	int n_cells;
1226	<	double cellx, celly, cellz;
1227	<	double temp1, temp2, temp3;
1228	<	int n_per_extra;
1229	<	int n_extra;
1230	<	int have_extra, done;
1271	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
1272
1273	<	temp1 = (double)tot_nmol / 4.0;
1274	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
1234	<	temp3 = ceil( temp2 );
1273	>	for (i = 0; i < info[0].n_atoms; i++)
1274	>	info[0].atoms[i]->setCoords();
1275
1276	<	have_extra =0;
1277	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1278	<	have_extra =1;
1279	<
1280	<	n_cells = (int)temp3 - 1;
1281	<	cellx = simnfo->boxLx / temp3;
1282	<	celly = simnfo->boxLy / temp3;
1283	<	cellz = simnfo->boxLz / temp3;
1244	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1245	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1246	<	n_per_extra = (int)ceil( temp1 );
1247	<
1248	<	if( n_per_extra > 4){
1249	<	sprintf( painCave.errMsg,
1250	<	"SimSetup error. There has been an error in constructing"
1251	<	" the non-complete lattice.\n" );
1252	<	painCave.isFatal = 1;
1253	<	simError();
1276	>	if (globals->haveInitialConfig()){
1277	>	InitializeFromFile* fileInit;
1278	>	#ifdef IS_MPI // is_mpi
1279	>	if (worldRank == 0){
1280	>	#endif //is_mpi
1281	>	inName = globals->getInitialConfig();
1282	>	fileInit = new InitializeFromFile(inName);
1283	>	#ifdef IS_MPI
1284		}
1285	+	else
1286	+	fileInit = new InitializeFromFile(NULL);
1287	+	#endif
1288	+	fileInit->readInit(info); // default velocities on
1289	+
1290	+	delete fileInit;
1291		}
1292		else{
1293	<	n_cells = (int)temp3;
1294	<	cellx = simnfo->boxLx / temp3;
1295	<	celly = simnfo->boxLy / temp3;
1296	<	cellz = simnfo->boxLz / temp3;
1293	>
1294	>	// no init from bass
1295	>
1296	>	sprintf(painCave.errMsg,
1297	>	"Cannot intialize a simulation without an initial configuration file.\n");
1298	>	painCave.isFatal = 1;;
1299	>	simError();
1300	>
1301		}
1302
1303	<	current_mol = 0;
1304	<	current_comp_mol = 0;
1305	<	current_comp = 0;
1306	<	current_atom_ndx = 0;
1303	>	#ifdef IS_MPI
1304	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
1305	>	MPIcheckPoint();
1306	>	#endif // is_mpi
1307	>	}
1308
1268	–	for( i=0; i < n_cells ; i++ ){
1269	–	for( j=0; j < n_cells; j++ ){
1270	–	for( k=0; k < n_cells; k++ ){
1309
1310	<	makeElement( i * cellx,
1311	<	j * celly,
1274	<	k * cellz );
1310	>	void SimSetup::makeOutNames(void){
1311	>	int k;
1312
1276	–	makeElement( i * cellx + 0.5 * cellx,
1277	–	j * celly + 0.5 * celly,
1278	–	k * cellz );
1313
1314	<	makeElement( i * cellx,
1315	<	j * celly + 0.5 * celly,
1316	<	k * cellz + 0.5 * cellz );
1314	>	for (k = 0; k < nInfo; k++){
1315	>	#ifdef IS_MPI
1316	>	if (worldRank == 0){
1317	>	#endif // is_mpi
1318
1319	<	makeElement( i * cellx + 0.5 * cellx,
1320	<	j * celly,
1286	<	k * cellz + 0.5 * cellz );
1319	>	if (globals->haveFinalConfig()){
1320	>	strcpy(info[k].finalName, globals->getFinalConfig());
1321		}
1322	+	else{
1323	+	strcpy(info[k].finalName, inFileName);
1324	+	char* endTest;
1325	+	int nameLength = strlen(info[k].finalName);
1326	+	endTest = &(info[k].finalName[nameLength - 5]);
1327	+	if (!strcmp(endTest, ".bass")){
1328	+	strcpy(endTest, ".eor");
1329	+	}
1330	+	else if (!strcmp(endTest, ".BASS")){
1331	+	strcpy(endTest, ".eor");
1332	+	}
1333	+	else{
1334	+	endTest = &(info[k].finalName[nameLength - 4]);
1335	+	if (!strcmp(endTest, ".bss")){
1336	+	strcpy(endTest, ".eor");
1337	+	}
1338	+	else if (!strcmp(endTest, ".mdl")){
1339	+	strcpy(endTest, ".eor");
1340	+	}
1341	+	else{
1342	+	strcat(info[k].finalName, ".eor");
1343	+	}
1344	+	}
1345	+	}
1346	+
1347	+	// make the sample and status out names
1348	+
1349	+	strcpy(info[k].sampleName, inFileName);
1350	+	char* endTest;
1351	+	int nameLength = strlen(info[k].sampleName);
1352	+	endTest = &(info[k].sampleName[nameLength - 5]);
1353	+	if (!strcmp(endTest, ".bass")){
1354	+	strcpy(endTest, ".dump");
1355	+	}
1356	+	else if (!strcmp(endTest, ".BASS")){
1357	+	strcpy(endTest, ".dump");
1358	+	}
1359	+	else{
1360	+	endTest = &(info[k].sampleName[nameLength - 4]);
1361	+	if (!strcmp(endTest, ".bss")){
1362	+	strcpy(endTest, ".dump");
1363	+	}
1364	+	else if (!strcmp(endTest, ".mdl")){
1365	+	strcpy(endTest, ".dump");
1366	+	}
1367	+	else{
1368	+	strcat(info[k].sampleName, ".dump");
1369	+	}
1370	+	}
1371	+
1372	+	strcpy(info[k].statusName, inFileName);
1373	+	nameLength = strlen(info[k].statusName);
1374	+	endTest = &(info[k].statusName[nameLength - 5]);
1375	+	if (!strcmp(endTest, ".bass")){
1376	+	strcpy(endTest, ".stat");
1377	+	}
1378	+	else if (!strcmp(endTest, ".BASS")){
1379	+	strcpy(endTest, ".stat");
1380	+	}
1381	+	else{
1382	+	endTest = &(info[k].statusName[nameLength - 4]);
1383	+	if (!strcmp(endTest, ".bss")){
1384	+	strcpy(endTest, ".stat");
1385	+	}
1386	+	else if (!strcmp(endTest, ".mdl")){
1387	+	strcpy(endTest, ".stat");
1388	+	}
1389	+	else{
1390	+	strcat(info[k].statusName, ".stat");
1391	+	}
1392	+	}
1393	+
1394	+	strcpy(info[k].rawPotName, inFileName);
1395	+	nameLength = strlen(info[k].rawPotName);
1396	+	endTest = &(info[k].rawPotName[nameLength - 5]);
1397	+	if (!strcmp(endTest, ".bass")){
1398	+	strcpy(endTest, ".raw");
1399	+	}
1400	+	else if (!strcmp(endTest, ".BASS")){
1401	+	strcpy(endTest, ".raw");
1402	+	}
1403	+	else{
1404	+	endTest = &(info[k].rawPotName[nameLength - 4]);
1405	+	if (!strcmp(endTest, ".bss")){
1406	+	strcpy(endTest, ".raw");
1407	+	}
1408	+	else if (!strcmp(endTest, ".mdl")){
1409	+	strcpy(endTest, ".raw");
1410	+	}
1411	+	else{
1412	+	strcat(info[k].rawPotName, ".raw");
1413	+	}
1414	+	}
1415	+
1416	+	#ifdef IS_MPI
1417	+
1418		}
1419	+	#endif // is_mpi
1420		}
1421	+	}
1422
1291	–	if( have_extra ){
1292	–	done = 0;
1423
1424	<	int start_ndx;
1425	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1296	<	for( j=0; j < (n_cells+1) && !done; j++ ){
1424	>	void SimSetup::sysObjectsCreation(void){
1425	>	int i, k;
1426
1427	<	if( i < n_cells ){
1427	>	// create the forceField
1428
1429	<	if( j < n_cells ){
1301	<	start_ndx = n_cells;
1302	<	}
1303	<	else start_ndx = 0;
1304	<	}
1305	<	else start_ndx = 0;
1429	>	createFF();
1430
1431	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
1431	>	// extract componentList
1432
1433	<	makeElement( i * cellx,
1310	<	j * celly,
1311	<	k * cellz );
1312	<	done = ( current_mol >= tot_nmol );
1433	>	compList();
1434
1435	<	if( !done && n_per_extra > 1 ){
1315	<	makeElement( i * cellx + 0.5 * cellx,
1316	<	j * celly + 0.5 * celly,
1317	<	k * cellz );
1318	<	done = ( current_mol >= tot_nmol );
1319	<	}
1435	>	// calc the number of atoms, bond, bends, and torsions
1436
1437	<	if( !done && n_per_extra > 2){
1322	<	makeElement( i * cellx,
1323	<	j * celly + 0.5 * celly,
1324	<	k * cellz + 0.5 * cellz );
1325	<	done = ( current_mol >= tot_nmol );
1326	<	}
1437	>	calcSysValues();
1438
1439	<	if( !done && n_per_extra > 3){
1440	<	makeElement( i * cellx + 0.5 * cellx,
1330	<	j * celly,
1331	<	k * cellz + 0.5 * cellz );
1332	<	done = ( current_mol >= tot_nmol );
1333	<	}
1334	<	}
1335	<	}
1336	<	}
1337	<	}
1439	>	#ifdef IS_MPI
1440	>	// divide the molecules among the processors
1441
1442	+	mpiMolDivide();
1443	+	#endif //is_mpi
1444
1445	<	for( i=0; i<simnfo->n_atoms; i++ ){
1446	<	simnfo->atoms[i]->set_vx( 0.0 );
1447	<	simnfo->atoms[i]->set_vy( 0.0 );
1448	<	simnfo->atoms[i]->set_vz( 0.0 );
1445	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1446	>
1447	>	makeSysArrays();
1448	>
1449	>	// make and initialize the molecules (all but atomic coordinates)
1450	>
1451	>	makeMolecules();
1452	>
1453	>	for (k = 0; k < nInfo; k++){
1454	>	info[k].identArray = new int[info[k].n_atoms];
1455	>	for (i = 0; i < info[k].n_atoms; i++){
1456	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1457	>	}
1458		}
1459		}
1460
1347	–	void SimSetup::makeElement( double x, double y, double z ){
1461
1462	<	int k;
1463	<	AtomStamp* current_atom;
1464	<	DirectionalAtom* dAtom;
1465	<	double rotMat[3][3];
1462	>	void SimSetup::createFF(void){
1463	>	switch (ffCase){
1464	>	case FF_DUFF:
1465	>	the_ff = new DUFF();
1466	>	break;
1467
1468	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
1468	>	case FF_LJ:
1469	>	the_ff = new LJFF();
1470	>	break;
1471
1472	<	current_atom = comp_stamps[current_comp]->getAtom( k );
1473	<	if( !current_atom->havePosition() ){
1474	<	sprintf( painCave.errMsg,
1475	<	"SimSetup:initFromBass error.\n"
1476	<	"\tComponent %s, atom %s does not have a position specified.\n"
1477	<	"\tThe initialization routine is unable to give a start"
1478	<	" position.\n",
1479	<	comp_stamps[current_comp]->getID(),
1480	<	current_atom->getType() );
1472	>	case FF_EAM:
1473	>	the_ff = new EAM_FF();
1474	>	break;
1475	>
1476	>	case FF_H2O:
1477	>	the_ff = new WATER();
1478	>	break;
1479	>
1480	>	default:
1481	>	sprintf(painCave.errMsg,
1482	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1483		painCave.isFatal = 1;
1484		simError();
1485	+	}
1486	+
1487	+	#ifdef IS_MPI
1488	+	strcpy(checkPointMsg, "ForceField creation successful");
1489	+	MPIcheckPoint();
1490	+	#endif // is_mpi
1491	+	}
1492	+
1493	+
1494	+	void SimSetup::compList(void){
1495	+	int i;
1496	+	char* id;
1497	+	LinkedMolStamp* headStamp = new LinkedMolStamp();
1498	+	LinkedMolStamp* currentStamp = NULL;
1499	+	comp_stamps = new MoleculeStamp * [n_components];
1500	+	bool haveCutoffGroups;
1501	+
1502	+	haveCutoffGroups = false;
1503	+
1504	+	// make an array of molecule stamps that match the components used.
1505	+	// also extract the used stamps out into a separate linked list
1506	+
1507	+	for (i = 0; i < nInfo; i++){
1508	+	info[i].nComponents = n_components;
1509	+	info[i].componentsNmol = components_nmol;
1510	+	info[i].compStamps = comp_stamps;
1511	+	info[i].headStamp = headStamp;
1512	+	}
1513	+
1514	+
1515	+	for (i = 0; i < n_components; i++){
1516	+	id = the_components[i]->getType();
1517	+	comp_stamps[i] = NULL;
1518	+
1519	+	// check to make sure the component isn't already in the list
1520	+
1521	+	comp_stamps[i] = headStamp->match(id);
1522	+	if (comp_stamps[i] == NULL){
1523	+	// extract the component from the list;
1524	+
1525	+	currentStamp = stamps->extractMolStamp(id);
1526	+	if (currentStamp == NULL){
1527	+	sprintf(painCave.errMsg,
1528	+	"SimSetup error: Component \"%s\" was not found in the "
1529	+	"list of declared molecules\n",
1530	+	id);
1531	+	painCave.isFatal = 1;
1532	+	simError();
1533	+	}
1534	+
1535	+	headStamp->add(currentStamp);
1536	+	comp_stamps[i] = headStamp->match(id);
1537		}
1538
1539	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
1540	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
1541	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
1539	>	if(comp_stamps[i]->getNCutoffGroups() > 0)
1540	>	haveCutoffGroups = true;
1541	>	}
1542	>
1543	>	for (i = 0; i < nInfo; i++)
1544	>	info[i].haveCutoffGroups = haveCutoffGroups;
1545
1546	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
1546	>	#ifdef IS_MPI
1547	>	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1548	>	MPIcheckPoint();
1549	>	#endif // is_mpi
1550	>	}
1551
1552	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
1552	>	void SimSetup::calcSysValues(void){
1553	>	int i, j;
1554	>	int ncutgroups, atomsingroups, ngroupsinstamp;
1555
1556	<	rotMat[0][0] = 1.0;
1557	<	rotMat[0][1] = 0.0;
1379	<	rotMat[0][2] = 0.0;
1556	>	int* molMembershipArray;
1557	>	CutoffGroupStamp* cg;
1558
1559	<	rotMat[1][0] = 0.0;
1560	<	rotMat[1][1] = 1.0;
1561	<	rotMat[1][2] = 0.0;
1559	>	tot_atoms = 0;
1560	>	tot_bonds = 0;
1561	>	tot_bends = 0;
1562	>	tot_torsions = 0;
1563	>	tot_rigid = 0;
1564	>	tot_groups = 0;
1565	>	for (i = 0; i < n_components; i++){
1566	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1567	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1568	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1569	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1570	>	tot_rigid += components_nmol[i] * comp_stamps[i]->getNRigidBodies();
1571
1572	<	rotMat[2][0] = 0.0;
1573	<	rotMat[2][1] = 0.0;
1574	<	rotMat[2][2] = 1.0;
1572	>	ncutgroups = comp_stamps[i]->getNCutoffGroups();
1573	>	atomsingroups = 0;
1574	>	for (j=0; j < ncutgroups; j++) {
1575	>	cg = comp_stamps[i]->getCutoffGroup(j);
1576	>	atomsingroups += cg->getNMembers();
1577	>	}
1578	>	ngroupsinstamp = comp_stamps[i]->getNAtoms() - atomsingroups + ncutgroups;
1579	>	tot_groups += components_nmol[i] * ngroupsinstamp;
1580	>	}
1581	>
1582	>	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1583	>	molMembershipArray = new int[tot_atoms];
1584
1585	<	dAtom->setA( rotMat );
1585	>	for (i = 0; i < nInfo; i++){
1586	>	info[i].n_atoms = tot_atoms;
1587	>	info[i].n_bonds = tot_bonds;
1588	>	info[i].n_bends = tot_bends;
1589	>	info[i].n_torsions = tot_torsions;
1590	>	info[i].n_SRI = tot_SRI;
1591	>	info[i].n_mol = tot_nmol;
1592	>	info[i].ngroup = tot_groups;
1593	>	info[i].molMembershipArray = molMembershipArray;
1594	>	}
1595	>	}
1596	>
1597	>	#ifdef IS_MPI
1598	>
1599	>	void SimSetup::mpiMolDivide(void){
1600	>	int i, j, k;
1601	>	int localMol, allMol;
1602	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1603	>	int local_rigid, local_groups;
1604	>	vector<int> globalMolIndex;
1605	>	int ncutgroups, atomsingroups, ngroupsinstamp;
1606	>	CutoffGroupStamp* cg;
1607	>
1608	>	mpiSim = new mpiSimulation(info);
1609	>
1610	>	mpiSim->divideLabor();
1611	>	globalAtomIndex = mpiSim->getGlobalAtomIndex();
1612	>	//globalMolIndex = mpiSim->getGlobalMolIndex();
1613	>
1614	>	// set up the local variables
1615	>
1616	>	mol2proc = mpiSim->getMolToProcMap();
1617	>	molCompType = mpiSim->getMolComponentType();
1618	>
1619	>	allMol = 0;
1620	>	localMol = 0;
1621	>	local_atoms = 0;
1622	>	local_bonds = 0;
1623	>	local_bends = 0;
1624	>	local_torsions = 0;
1625	>	local_rigid = 0;
1626	>	local_groups = 0;
1627	>	globalAtomCounter = 0;
1628	>
1629	>	for (i = 0; i < n_components; i++){
1630	>	for (j = 0; j < components_nmol[i]; j++){
1631	>	if (mol2proc[allMol] == worldRank){
1632	>	local_atoms += comp_stamps[i]->getNAtoms();
1633	>	local_bonds += comp_stamps[i]->getNBonds();
1634	>	local_bends += comp_stamps[i]->getNBends();
1635	>	local_torsions += comp_stamps[i]->getNTorsions();
1636	>	local_rigid += comp_stamps[i]->getNRigidBodies();
1637	>
1638	>	ncutgroups = comp_stamps[i]->getNCutoffGroups();
1639	>	atomsingroups = 0;
1640	>	for (k=0; k < ncutgroups; k++) {
1641	>	cg = comp_stamps[i]->getCutoffGroup(k);
1642	>	atomsingroups += cg->getNMembers();
1643	>	}
1644	>	ngroupsinstamp = comp_stamps[i]->getNAtoms() - atomsingroups +
1645	>	ncutgroups;
1646	>	local_groups += ngroupsinstamp;
1647	>
1648	>	localMol++;
1649	>	}
1650	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1651	>	info[0].molMembershipArray[globalAtomCounter] = allMol;
1652	>	globalAtomCounter++;
1653	>	}
1654	>
1655	>	allMol++;
1656		}
1657	+	}
1658	+	local_SRI = local_bonds + local_bends + local_torsions;
1659
1660	<	current_atom_ndx++;
1660	>	info[0].n_atoms = mpiSim->getNAtomsLocal();
1661	>
1662	>	if (local_atoms != info[0].n_atoms){
1663	>	sprintf(painCave.errMsg,
1664	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1665	>	"\tlocalAtom (%d) are not equal.\n",
1666	>	info[0].n_atoms, local_atoms);
1667	>	painCave.isFatal = 1;
1668	>	simError();
1669		}
1670
1671	<	current_mol++;
1672	<	current_comp_mol++;
1671	>	info[0].ngroup = mpiSim->getNGroupsLocal();
1672	>	if (local_groups != info[0].ngroup){
1673	>	sprintf(painCave.errMsg,
1674	>	"SimSetup error: mpiSim's localGroups (%d) and SimSetup's\n"
1675	>	"\tlocalGroups (%d) are not equal.\n",
1676	>	info[0].ngroup, local_groups);
1677	>	painCave.isFatal = 1;
1678	>	simError();
1679	>	}
1680	>
1681	>	info[0].n_bonds = local_bonds;
1682	>	info[0].n_bends = local_bends;
1683	>	info[0].n_torsions = local_torsions;
1684	>	info[0].n_SRI = local_SRI;
1685	>	info[0].n_mol = localMol;
1686
1687	<	if( current_comp_mol >= components_nmol[current_comp] ){
1687	>	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1688	>	MPIcheckPoint();
1689	>	}
1690
1691	<	current_comp_mol = 0;
1692	<	current_comp++;
1691	>	#endif // is_mpi
1692	>
1693	>
1694	>	void SimSetup::makeSysArrays(void){
1695	>
1696	>	#ifndef IS_MPI
1697	>	int k, j;
1698	>	#endif // is_mpi
1699	>	int i, l;
1700	>
1701	>	Atom** the_atoms;
1702	>	Molecule* the_molecules;
1703	>
1704	>	for (l = 0; l < nInfo; l++){
1705	>	// create the atom and short range interaction arrays
1706	>
1707	>	the_atoms = new Atom * [info[l].n_atoms];
1708	>	the_molecules = new Molecule[info[l].n_mol];
1709	>	int molIndex;
1710	>
1711	>	// initialize the molecule's stampID's
1712	>
1713	>	#ifdef IS_MPI
1714	>
1715	>
1716	>	molIndex = 0;
1717	>	for (i = 0; i < mpiSim->getNMolGlobal(); i++){
1718	>	if (mol2proc[i] == worldRank){
1719	>	the_molecules[molIndex].setStampID(molCompType[i]);
1720	>	the_molecules[molIndex].setMyIndex(molIndex);
1721	>	the_molecules[molIndex].setGlobalIndex(i);
1722	>	molIndex++;
1723	>	}
1724	>	}
1725	>
1726	>	#else // is_mpi
1727	>
1728	>	molIndex = 0;
1729	>	globalAtomCounter = 0;
1730	>	for (i = 0; i < n_components; i++){
1731	>	for (j = 0; j < components_nmol[i]; j++){
1732	>	the_molecules[molIndex].setStampID(i);
1733	>	the_molecules[molIndex].setMyIndex(molIndex);
1734	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1735	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1736	>	info[l].molMembershipArray[globalAtomCounter] = molIndex;
1737	>	globalAtomCounter++;
1738	>	}
1739	>	molIndex++;
1740	>	}
1741	>	}
1742	>
1743	>
1744	>	#endif // is_mpi
1745	>
1746	>	info[l].globalExcludes = new int;
1747	>	info[l].globalExcludes[0] = 0;
1748	>
1749	>	// set the arrays into the SimInfo object
1750	>
1751	>	info[l].atoms = the_atoms;
1752	>	info[l].molecules = the_molecules;
1753	>	info[l].nGlobalExcludes = 0;
1754	>
1755	>	the_ff->setSimInfo(info);
1756		}
1757		}
1758	+
1759	+	void SimSetup::makeIntegrator(void){
1760	+	int k;
1761	+
1762	+	NVE<RealIntegrator>* myNVE = NULL;
1763	+	NVT<RealIntegrator>* myNVT = NULL;
1764	+	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1765	+	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1766	+	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1767	+
1768	+	for (k = 0; k < nInfo; k++){
1769	+	switch (ensembleCase){
1770	+	case NVE_ENS:
1771	+	if (globals->haveZconstraints()){
1772	+	setupZConstraint(info[k]);
1773	+	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1774	+	}
1775	+	else{
1776	+	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1777	+	}
1778	+
1779	+	info->the_integrator = myNVE;
1780	+	break;
1781	+
1782	+	case NVT_ENS:
1783	+	if (globals->haveZconstraints()){
1784	+	setupZConstraint(info[k]);
1785	+	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1786	+	}
1787	+	else
1788	+	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1789	+
1790	+	myNVT->setTargetTemp(globals->getTargetTemp());
1791	+
1792	+	if (globals->haveTauThermostat())
1793	+	myNVT->setTauThermostat(globals->getTauThermostat());
1794	+	else{
1795	+	sprintf(painCave.errMsg,
1796	+	"SimSetup error: If you use the NVT\n"
1797	+	"\tensemble, you must set tauThermostat.\n");
1798	+	painCave.isFatal = 1;
1799	+	simError();
1800	+	}
1801	+
1802	+	info->the_integrator = myNVT;
1803	+	break;
1804	+
1805	+	case NPTi_ENS:
1806	+	if (globals->haveZconstraints()){
1807	+	setupZConstraint(info[k]);
1808	+	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1809	+	}
1810	+	else
1811	+	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1812	+
1813	+	myNPTi->setTargetTemp(globals->getTargetTemp());
1814	+
1815	+	if (globals->haveTargetPressure())
1816	+	myNPTi->setTargetPressure(globals->getTargetPressure());
1817	+	else{
1818	+	sprintf(painCave.errMsg,
1819	+	"SimSetup error: If you use a constant pressure\n"
1820	+	"\tensemble, you must set targetPressure in the BASS file.\n");
1821	+	painCave.isFatal = 1;
1822	+	simError();
1823	+	}
1824	+
1825	+	if (globals->haveTauThermostat())
1826	+	myNPTi->setTauThermostat(globals->getTauThermostat());
1827	+	else{
1828	+	sprintf(painCave.errMsg,
1829	+	"SimSetup error: If you use an NPT\n"
1830	+	"\tensemble, you must set tauThermostat.\n");
1831	+	painCave.isFatal = 1;
1832	+	simError();
1833	+	}
1834	+
1835	+	if (globals->haveTauBarostat())
1836	+	myNPTi->setTauBarostat(globals->getTauBarostat());
1837	+	else{
1838	+	sprintf(painCave.errMsg,
1839	+	"SimSetup error: If you use an NPT\n"
1840	+	"\tensemble, you must set tauBarostat.\n");
1841	+	painCave.isFatal = 1;
1842	+	simError();
1843	+	}
1844	+
1845	+	info->the_integrator = myNPTi;
1846	+	break;
1847	+
1848	+	case NPTf_ENS:
1849	+	if (globals->haveZconstraints()){
1850	+	setupZConstraint(info[k]);
1851	+	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1852	+	}
1853	+	else
1854	+	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1855	+
1856	+	myNPTf->setTargetTemp(globals->getTargetTemp());
1857	+
1858	+	if (globals->haveTargetPressure())
1859	+	myNPTf->setTargetPressure(globals->getTargetPressure());
1860	+	else{
1861	+	sprintf(painCave.errMsg,
1862	+	"SimSetup error: If you use a constant pressure\n"
1863	+	"\tensemble, you must set targetPressure in the BASS file.\n");
1864	+	painCave.isFatal = 1;
1865	+	simError();
1866	+	}
1867	+
1868	+	if (globals->haveTauThermostat())
1869	+	myNPTf->setTauThermostat(globals->getTauThermostat());
1870	+
1871	+	else{
1872	+	sprintf(painCave.errMsg,
1873	+	"SimSetup error: If you use an NPT\n"
1874	+	"\tensemble, you must set tauThermostat.\n");
1875	+	painCave.isFatal = 1;
1876	+	simError();
1877	+	}
1878	+
1879	+	if (globals->haveTauBarostat())
1880	+	myNPTf->setTauBarostat(globals->getTauBarostat());
1881	+
1882	+	else{
1883	+	sprintf(painCave.errMsg,
1884	+	"SimSetup error: If you use an NPT\n"
1885	+	"\tensemble, you must set tauBarostat.\n");
1886	+	painCave.isFatal = 1;
1887	+	simError();
1888	+	}
1889	+
1890	+	info->the_integrator = myNPTf;
1891	+	break;
1892	+
1893	+	case NPTxyz_ENS:
1894	+	if (globals->haveZconstraints()){
1895	+	setupZConstraint(info[k]);
1896	+	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1897	+	}
1898	+	else
1899	+	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1900	+
1901	+	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1902	+
1903	+	if (globals->haveTargetPressure())
1904	+	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1905	+	else{
1906	+	sprintf(painCave.errMsg,
1907	+	"SimSetup error: If you use a constant pressure\n"
1908	+	"\tensemble, you must set targetPressure in the BASS file.\n");
1909	+	painCave.isFatal = 1;
1910	+	simError();
1911	+	}
1912	+
1913	+	if (globals->haveTauThermostat())
1914	+	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1915	+	else{
1916	+	sprintf(painCave.errMsg,
1917	+	"SimSetup error: If you use an NPT\n"
1918	+	"\tensemble, you must set tauThermostat.\n");
1919	+	painCave.isFatal = 1;
1920	+	simError();
1921	+	}
1922	+
1923	+	if (globals->haveTauBarostat())
1924	+	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1925	+	else{
1926	+	sprintf(painCave.errMsg,
1927	+	"SimSetup error: If you use an NPT\n"
1928	+	"\tensemble, you must set tauBarostat.\n");
1929	+	painCave.isFatal = 1;
1930	+	simError();
1931	+	}
1932	+
1933	+	info->the_integrator = myNPTxyz;
1934	+	break;
1935	+
1936	+	default:
1937	+	sprintf(painCave.errMsg,
1938	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1939	+	painCave.isFatal = 1;
1940	+	simError();
1941	+	}
1942	+	}
1943	+	}
1944	+
1945	+	void SimSetup::initFortran(void){
1946	+	info[0].refreshSim();
1947	+
1948	+	if (!strcmp(info[0].mixingRule, "standard")){
1949	+	the_ff->initForceField(LB_MIXING_RULE);
1950	+	}
1951	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1952	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1953	+	}
1954	+	else{
1955	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1956	+	info[0].mixingRule);
1957	+	painCave.isFatal = 1;
1958	+	simError();
1959	+	}
1960	+
1961	+
1962	+	#ifdef IS_MPI
1963	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1964	+	MPIcheckPoint();
1965	+	#endif // is_mpi
1966	+	}
1967	+
1968	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1969	+	int nZConstraints;
1970	+	ZconStamp** zconStamp;
1971	+
1972	+	if (globals->haveZconstraintTime()){
1973	+	//add sample time of z-constraint  into SimInfo's property list
1974	+	DoubleData* zconsTimeProp = new DoubleData();
1975	+	zconsTimeProp->setID(ZCONSTIME_ID);
1976	+	zconsTimeProp->setData(globals->getZconsTime());
1977	+	theInfo.addProperty(zconsTimeProp);
1978	+	}
1979	+	else{
1980	+	sprintf(painCave.errMsg,
1981	+	"ZConstraint error: If you use a ZConstraint,\n"
1982	+	"\tyou must set zconsTime.\n");
1983	+	painCave.isFatal = 1;
1984	+	simError();
1985	+	}
1986	+
1987	+	//push zconsTol into siminfo, if user does not specify
1988	+	//value for zconsTol, a default value will be used
1989	+	DoubleData* zconsTol = new DoubleData();
1990	+	zconsTol->setID(ZCONSTOL_ID);
1991	+	if (globals->haveZconsTol()){
1992	+	zconsTol->setData(globals->getZconsTol());
1993	+	}
1994	+	else{
1995	+	double defaultZConsTol = 0.01;
1996	+	sprintf(painCave.errMsg,
1997	+	"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1998	+	"\tOOPSE will use a default value of %f.\n"
1999	+	"\tTo set the tolerance, use the zconsTol variable.\n",
2000	+	defaultZConsTol);
2001	+	painCave.isFatal = 0;
2002	+	simError();
2003	+
2004	+	zconsTol->setData(defaultZConsTol);
2005	+	}
2006	+	theInfo.addProperty(zconsTol);
2007	+
2008	+	//set Force Subtraction Policy
2009	+	StringData* zconsForcePolicy = new StringData();
2010	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
2011	+
2012	+	if (globals->haveZconsForcePolicy()){
2013	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
2014	+	}
2015	+	else{
2016	+	sprintf(painCave.errMsg,
2017	+	"ZConstraint Warning: No force subtraction policy was set.\n"
2018	+	"\tOOPSE will use PolicyByMass.\n"
2019	+	"\tTo set the policy, use the zconsForcePolicy variable.\n");
2020	+	painCave.isFatal = 0;
2021	+	simError();
2022	+	zconsForcePolicy->setData("BYMASS");
2023	+	}
2024	+
2025	+	theInfo.addProperty(zconsForcePolicy);
2026	+
2027	+	//set zcons gap
2028	+	DoubleData* zconsGap = new DoubleData();
2029	+	zconsGap->setID(ZCONSGAP_ID);
2030	+
2031	+	if (globals->haveZConsGap()){
2032	+	zconsGap->setData(globals->getZconsGap());
2033	+	theInfo.addProperty(zconsGap);
2034	+	}
2035	+
2036	+	//set zcons fixtime
2037	+	DoubleData* zconsFixtime = new DoubleData();
2038	+	zconsFixtime->setID(ZCONSFIXTIME_ID);
2039	+
2040	+	if (globals->haveZConsFixTime()){
2041	+	zconsFixtime->setData(globals->getZconsFixtime());
2042	+	theInfo.addProperty(zconsFixtime);
2043	+	}
2044	+
2045	+	//set zconsUsingSMD
2046	+	IntData* zconsUsingSMD = new IntData();
2047	+	zconsUsingSMD->setID(ZCONSUSINGSMD_ID);
2048	+
2049	+	if (globals->haveZConsUsingSMD()){
2050	+	zconsUsingSMD->setData(globals->getZconsUsingSMD());
2051	+	theInfo.addProperty(zconsUsingSMD);
2052	+	}
2053	+
2054	+	//Determine the name of ouput file and add it into SimInfo's property list
2055	+	//Be careful, do not use inFileName, since it is a pointer which
2056	+	//point to a string at master node, and slave nodes do not contain that string
2057	+
2058	+	string zconsOutput(theInfo.finalName);
2059	+
2060	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
2061	+
2062	+	StringData* zconsFilename = new StringData();
2063	+	zconsFilename->setID(ZCONSFILENAME_ID);
2064	+	zconsFilename->setData(zconsOutput);
2065	+
2066	+	theInfo.addProperty(zconsFilename);
2067	+
2068	+	//setup index, pos and other parameters of z-constraint molecules
2069	+	nZConstraints = globals->getNzConstraints();
2070	+	theInfo.nZconstraints = nZConstraints;
2071	+
2072	+	zconStamp = globals->getZconStamp();
2073	+	ZConsParaItem tempParaItem;
2074	+
2075	+	ZConsParaData* zconsParaData = new ZConsParaData();
2076	+	zconsParaData->setID(ZCONSPARADATA_ID);
2077	+
2078	+	for (int i = 0; i < nZConstraints; i++){
2079	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
2080	+	tempParaItem.zPos = zconStamp[i]->getZpos();
2081	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
2082	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
2083	+	tempParaItem.havingCantVel = zconStamp[i]->haveCantVel();
2084	+	tempParaItem.cantVel = zconStamp[i]->getCantVel();
2085	+	zconsParaData->addItem(tempParaItem);
2086	+	}
2087	+
2088	+	//check the uniqueness of index
2089	+	if(!zconsParaData->isIndexUnique()){
2090	+	sprintf(painCave.errMsg,
2091	+	"ZConstraint Error: molIndex is not unique!\n");
2092	+	painCave.isFatal = 1;
2093	+	simError();
2094	+	}
2095	+
2096	+	//sort the parameters by index of molecules
2097	+	zconsParaData->sortByIndex();
2098	+
2099	+	//push data into siminfo, therefore, we can retrieve later
2100	+	theInfo.addProperty(zconsParaData);
2101	+	}
2102	+
2103	+	void SimSetup::makeMinimizer(){
2104	+
2105	+	OOPSEMinimizer* myOOPSEMinimizer;
2106	+	MinimizerParameterSet* param;
2107	+	char minimizerName[100];
2108	+
2109	+	for (int i = 0; i < nInfo; i++){
2110	+
2111	+	//prepare parameter set for minimizer
2112	+	param = new MinimizerParameterSet();
2113	+	param->setDefaultParameter();
2114	+
2115	+	if (globals->haveMinimizer()){
2116	+	param->setFTol(globals->getMinFTol());
2117	+	}
2118	+
2119	+	if (globals->haveMinGTol()){
2120	+	param->setGTol(globals->getMinGTol());
2121	+	}
2122	+
2123	+	if (globals->haveMinMaxIter()){
2124	+	param->setMaxIteration(globals->getMinMaxIter());
2125	+	}
2126	+
2127	+	if (globals->haveMinWriteFrq()){
2128	+	param->setMaxIteration(globals->getMinMaxIter());
2129	+	}
2130	+
2131	+	if (globals->haveMinWriteFrq()){
2132	+	param->setWriteFrq(globals->getMinWriteFrq());
2133	+	}
2134	+
2135	+	if (globals->haveMinStepSize()){
2136	+	param->setStepSize(globals->getMinStepSize());
2137	+	}
2138	+
2139	+	if (globals->haveMinLSMaxIter()){
2140	+	param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
2141	+	}
2142	+
2143	+	if (globals->haveMinLSTol()){
2144	+	param->setLineSearchTol(globals->getMinLSTol());
2145	+	}
2146	+
2147	+	strcpy(minimizerName, globals->getMinimizer());
2148	+
2149	+	if (!strcasecmp(minimizerName, "CG")){
2150	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
2151	+	}
2152	+	else if (!strcasecmp(minimizerName, "SD")){
2153	+	//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param);
2154	+	myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param);
2155	+	}
2156	+	else{
2157	+	sprintf(painCave.errMsg,
2158	+	"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n");
2159	+	painCave.isFatal = 0;
2160	+	simError();
2161	+
2162	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
2163	+	}
2164	+	info[i].the_integrator = myOOPSEMinimizer;
2165	+
2166	+	//store the minimizer into simInfo
2167	+	info[i].the_minimizer = myOOPSEMinimizer;
2168	+	info[i].has_minimizer = true;
2169	+	}
2170	+
2171	+	}

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