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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 487 by mmeineke, Thu Apr 10 16:27:21 2003 UTC vs.
Revision 1104 by gezelter, Tue Apr 13 16:26:03 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 "ConjugateMinimizer.hpp"
14	+	#include "OOPSEMinimizer.hpp"
15
16		#ifdef IS_MPI
17		#include "mpiBASS.h"
18		#include "mpiSimulation.hpp"
19		#endif
20
21	+	// some defines for ensemble and Forcefield  cases
22	+
23	+	#define NVE_ENS        0
24	+	#define NVT_ENS        1
25	+	#define NPTi_ENS       2
26	+	#define NPTf_ENS       3
27	+	#define NPTxyz_ENS     4
28	+
29	+
30	+	#define FF_DUFF  0
31	+	#define FF_LJ    1
32	+	#define FF_EAM   2
33	+	#define FF_H2O   3
34	+
35	+	using namespace std;
36	+
37	+	/**
38	+	* Check whether dividend is divisble by divisor or not
39	+	*/
40	+	bool isDivisible(double dividend, double divisor){
41	+	double tolerance = 0.000001;
42	+	double quotient;
43	+	double diff;
44	+	int intQuotient;
45	+
46	+	quotient = dividend / divisor;
47	+
48	+	if (quotient < 0)
49	+	quotient = -quotient;
50	+
51	+	intQuotient = int (quotient + tolerance);
52	+
53	+	diff = fabs(fabs(dividend) - intQuotient  * fabs(divisor));
54	+
55	+	if (diff <= tolerance)
56	+	return true;
57	+	else
58	+	return false;
59	+	}
60	+
61		SimSetup::SimSetup(){
62	+
63	+	initSuspend = false;
64	+	isInfoArray = 0;
65	+	nInfo = 1;
66	+
67		stamps = new MakeStamps();
68		globals = new Globals();
69	<
69	>
70	>
71		#ifdef IS_MPI
72	<	strcpy( checkPointMsg, "SimSetup creation successful" );
72	>	strcpy(checkPointMsg, "SimSetup creation successful");
73		MPIcheckPoint();
74		#endif // IS_MPI
75		}
#	Line 27 | Line 79 | SimSetup::~SimSetup(){
79		delete globals;
80		}
81
82	<	void SimSetup::parseFile( char* fileName ){
82	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
83	>	info = the_info;
84	>	nInfo = theNinfo;
85	>	isInfoArray = 1;
86	>	initSuspend = true;
87	>	}
88
89	+
90	+	void SimSetup::parseFile(char* fileName){
91		#ifdef IS_MPI
92	<	if( worldRank == 0 ){
92	>	if (worldRank == 0){
93		#endif // is_mpi
94	<
94	>
95		inFileName = fileName;
96	<	set_interface_stamps( stamps, globals );
97	<
96	>	set_interface_stamps(stamps, globals);
97	>
98		#ifdef IS_MPI
99		mpiEventInit();
100		#endif
101
102	<	yacc_BASS( fileName );
102	>	yacc_BASS(fileName);
103
104		#ifdef IS_MPI
105		throwMPIEvent(NULL);
106		}
107	<	else receiveParse();
107	>	else{
108	>	receiveParse();
109	>	}
110		#endif
111
112		}
113
114		#ifdef IS_MPI
115		void SimSetup::receiveParse(void){
116	<
117	<	set_interface_stamps( stamps, globals );
118	<	mpiEventInit();
119	<	MPIcheckPoint();
59	<	mpiEventLoop();
60	<
116	>	set_interface_stamps(stamps, globals);
117	>	mpiEventInit();
118	>	MPIcheckPoint();
119	>	mpiEventLoop();
120		}
121
122		#endif // is_mpi
123
124	<	void SimSetup::createSim( void ){
124	>	void SimSetup::createSim(void){
125
126	<	MakeStamps *the_stamps;
68	<	Globals* the_globals;
69	<	ExtendedSystem* the_extendedsystem;
70	<	int i, j;
126	>	// gather all of the information from the Bass file
127
128	<	// get the stamps and globals;
73	<	the_stamps = stamps;
74	<	the_globals = globals;
128	>	gatherInfo();
129
130	<	// set the easy ones first
77	<	simnfo->target_temp = the_globals->getTargetTemp();
78	<	simnfo->dt = the_globals->getDt();
79	<	simnfo->run_time = the_globals->getRunTime();
130	>	// creation of complex system objects
131
132	<	// get the ones we know are there, yet still may need some work.
82	<	n_components = the_globals->getNComponents();
83	<	strcpy( force_field, the_globals->getForceField() );
132	>	sysObjectsCreation();
133
134	<	// get the ensemble and set up an extended system if we need it:
86	<	strcpy( ensemble, the_globals->getEnsemble() );
87	<	if( !strcasecmp( ensemble, "NPT" ) ) {
88	<	the_extendedsystem = new ExtendedSystem( simnfo );
89	<	the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
90	<	if (the_globals->haveTargetPressure())
91	<	the_extendedsystem->setTargetPressure(the_globals->getTargetPressure());
92	<	else {
93	<	sprintf( painCave.errMsg,
94	<	"SimSetup error: If you use the constant pressure\n"
95	<	"    ensemble, you must set targetPressure.\n"
96	<	"    This was found in the BASS file.\n");
97	<	painCave.isFatal = 1;
98	<	simError();
99	<	}
134	>	// check on the post processing info
135
136	<	if (the_globals->haveTauThermostat())
102	<	the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
103	<	else if (the_globals->haveQmass())
104	<	the_extendedsystem->setQmass(the_globals->getQmass());
105	<	else {
106	<	sprintf( painCave.errMsg,
107	<	"SimSetup error: If you use one of the constant temperature\n"
108	<	"    ensembles, you must set either tauThermostat or qMass.\n"
109	<	"    Neither of these was found in the BASS file.\n");
110	<	painCave.isFatal = 1;
111	<	simError();
112	<	}
136	>	finalInfoCheck();
137
138	<	if (the_globals->haveTauBarostat())
115	<	the_extendedsystem->setTauBarostat(the_globals->getTauBarostat());
116	<	else {
117	<	sprintf( painCave.errMsg,
118	<	"SimSetup error: If you use the constant pressure\n"
119	<	"    ensemble, you must set tauBarostat.\n"
120	<	"    This was found in the BASS file.\n");
121	<	painCave.isFatal = 1;
122	<	simError();
123	<	}
138	>	// initialize the system coordinates
139
140	<	} else if ( !strcasecmp( ensemble, "NVT") ) {
141	<	the_extendedsystem = new ExtendedSystem( simnfo );
127	<	the_extendedsystem->setTargetTemp(the_globals->getTargetTemp());
140	>	if ( !initSuspend ){
141	>	initSystemCoords();
142
143	<	if (the_globals->haveTauThermostat())
144	<	the_extendedsystem->setTauThermostat(the_globals->getTauThermostat());
131	<	else if (the_globals->haveQmass())
132	<	the_extendedsystem->setQmass(the_globals->getQmass());
133	<	else {
134	<	sprintf( painCave.errMsg,
135	<	"SimSetup error: If you use one of the constant temperature\n"
136	<	"    ensembles, you must set either tauThermostat or qMass.\n"
137	<	"    Neither of these was found in the BASS file.\n");
138	<	painCave.isFatal = 1;
139	<	simError();
140	<	}
141	<
142	<	} else if ( !strcasecmp( ensemble, "NVE") ) {
143	<	} else {
144	<	sprintf( painCave.errMsg,
145	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
146	<	"reverting to NVE for this simulation.\n",
147	<	ensemble );
148	<	painCave.isFatal = 0;
149	<	simError();
150	<	strcpy( ensemble, "NVE" );
143	>	if( !(globals->getUseInitTime()) )
144	>	info[0].currentTime = 0.0;
145		}
152	–	strcpy( simnfo->ensemble, ensemble );
146
147	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
155	<	simnfo->usePBC = the_globals->getPBC();
156	<
157	<	int usesDipoles = 0;
158	<	if( !strcmp( force_field, "TraPPE_Ex" ) ){
159	<	the_ff = new TraPPE_ExFF();
160	<	usesDipoles = 1;
161	<	}
162	<	else if( !strcasecmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
163	<	else{
164	<	sprintf( painCave.errMsg,
165	<	"SimSetup Error. Unrecognized force field -> %s\n",
166	<	force_field );
167	<	painCave.isFatal = 1;
168	<	simError();
169	<	}
147	>	// make the output filenames
148
149	<	#ifdef IS_MPI
172	<	strcpy( checkPointMsg, "ForceField creation successful" );
173	<	MPIcheckPoint();
174	<	#endif // is_mpi
149	>	makeOutNames();
150
151	<
152	<
153	<	// get the components and calculate the tot_nMol and indvidual n_mol
154	<	the_components = the_globals->getComponents();
155	<	components_nmol = new int[n_components];
156	<	comp_stamps = new MoleculeStamp*[n_components];
182	<
183	<	if( !the_globals->haveNMol() ){
184	<	// we don't have the total number of molecules, so we assume it is
185	<	// given in each component
186	<
187	<	tot_nmol = 0;
188	<	for( i=0; i<n_components; i++ ){
189	<
190	<	if( !the_components[i]->haveNMol() ){
191	<	// we have a problem
192	<	sprintf( painCave.errMsg,
193	<	"SimSetup Error. No global NMol or component NMol"
194	<	" given. Cannot calculate the number of atoms.\n" );
195	<	painCave.isFatal = 1;
196	<	simError();
197	<	}
198	<
199	<	tot_nmol += the_components[i]->getNMol();
200	<	components_nmol[i] = the_components[i]->getNMol();
201	<	}
202	<	}
203	<	else{
204	<	sprintf( painCave.errMsg,
205	<	"SimSetup error.\n"
206	<	"\tSorry, the ability to specify total"
207	<	" nMols and then give molfractions in the components\n"
208	<	"\tis not currently supported."
209	<	" Please give nMol in the components.\n" );
210	<	painCave.isFatal = 1;
211	<	simError();
212	<
213	<
214	<	//     tot_nmol = the_globals->getNMol();
215	<
216	<	//   //we have the total number of molecules, now we check for molfractions
217	<	//     for( i=0; i<n_components; i++ ){
218	<
219	<	//       if( !the_components[i]->haveMolFraction() ){
220	<
221	<	//  if( !the_components[i]->haveNMol() ){
222	<	//    //we have a problem
223	<	//    std::cerr << "SimSetup error. Neither molFraction nor "
224	<	//              << " nMol was given in component
225	<
226	<	}
227	<
228	<	#ifdef IS_MPI
229	<	strcpy( checkPointMsg, "Have the number of components" );
230	<	MPIcheckPoint();
231	<	#endif // is_mpi
232	<
233	<	// make an array of molecule stamps that match the components used.
234	<	// also extract the used stamps out into a separate linked list
235	<
236	<	simnfo->nComponents = n_components;
237	<	simnfo->componentsNmol = components_nmol;
238	<	simnfo->compStamps = comp_stamps;
239	<	simnfo->headStamp = new LinkedMolStamp();
240	<
241	<	char* id;
242	<	LinkedMolStamp* headStamp = simnfo->headStamp;
243	<	LinkedMolStamp* currentStamp = NULL;
244	<	for( i=0; i<n_components; i++ ){
245	<
246	<	id = the_components[i]->getType();
247	<	comp_stamps[i] = NULL;
248	<
249	<	// check to make sure the component isn't already in the list
250	<
251	<	comp_stamps[i] = headStamp->match( id );
252	<	if( comp_stamps[i] == NULL ){
253	<
254	<	// extract the component from the list;
255	<
256	<	currentStamp = the_stamps->extractMolStamp( id );
257	<	if( currentStamp == NULL ){
258	<	sprintf( painCave.errMsg,
259	<	"SimSetup error: Component \"%s\" was not found in the "
260	<	"list of declared molecules\n",
261	<	id );
262	<	painCave.isFatal = 1;
263	<	simError();
264	<	}
265	<
266	<	headStamp->add( currentStamp );
267	<	comp_stamps[i] = headStamp->match( id );
268	<	}
269	<	}
270	<
271	<	#ifdef IS_MPI
272	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
273	<	MPIcheckPoint();
274	<	#endif // is_mpi
151	>	if (globals->haveMinimizer())
152	>	// make minimizer
153	>	makeMinimizer();
154	>	else
155	>	// make the integrator
156	>	makeIntegrator();
157
158	+	#ifdef IS_MPI
159	+	mpiSim->mpiRefresh();
160	+	#endif
161
162	+	// initialize the Fortran
163
164	+	initFortran();
165	+	}
166
279	–	// caclulate the number of atoms, bonds, bends and torsions
167
168	<	tot_atoms = 0;
169	<	tot_bonds = 0;
170	<	tot_bends = 0;
171	<	tot_torsions = 0;
172	<	for( i=0; i<n_components; i++ ){
173	<
174	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
175	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
176	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
177	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
178	<	}
168	>	void SimSetup::makeMolecules(void){
169	>	int i, j, k;
170	>	int exI, exJ, exK, exL, slI, slJ;
171	>	int tempI, tempJ, tempK, tempL;
172	>	int molI;
173	>	int stampID, atomOffset, rbOffset;
174	>	molInit molInfo;
175	>	DirectionalAtom* dAtom;
176	>	RigidBody* myRB;
177	>	StuntDouble* mySD;
178	>	LinkedAssign* extras;
179	>	LinkedAssign* current_extra;
180	>	AtomStamp* currentAtom;
181	>	BondStamp* currentBond;
182	>	BendStamp* currentBend;
183	>	TorsionStamp* currentTorsion;
184	>	RigidBodyStamp* currentRigidBody;
185
186	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
186	>	bond_pair* theBonds;
187	>	bend_set* theBends;
188	>	torsion_set* theTorsions;
189
190	<	simnfo->n_atoms = tot_atoms;
296	<	simnfo->n_bonds = tot_bonds;
297	<	simnfo->n_bends = tot_bends;
298	<	simnfo->n_torsions = tot_torsions;
299	<	simnfo->n_SRI = tot_SRI;
300	<	simnfo->n_mol = tot_nmol;
190	>	set<int> skipList;
191
192	<
303	<	#ifdef IS_MPI
192	>	double phi, theta, psi;
193
194	<	// divide the molecules among processors here.
306	<
307	<	mpiSim = new mpiSimulation( simnfo );
308	<
309	<
194	>	//init the forceField paramters
195
196	<	globalIndex = mpiSim->divideLabor();
196	>	the_ff->readParams();
197
198	<	// set up the local variables
314	<
315	<	int localMol, allMol;
316	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
198	>	// init the atoms
199
200	<	int* mol2proc = mpiSim->getMolToProcMap();
319	<	int* molCompType = mpiSim->getMolComponentType();
320	<
321	<	allMol = 0;
322	<	localMol = 0;
323	<	local_atoms = 0;
324	<	local_bonds = 0;
325	<	local_bends = 0;
326	<	local_torsions = 0;
327	<	for( i=0; i<n_components; i++ ){
200	>	int nMembers, nNew, rb1, rb2;
201
202	<	for( j=0; j<components_nmol[i]; j++ ){
202	>	for (k = 0; k < nInfo; k++){
203	>	the_ff->setSimInfo(&(info[k]));
204	>
205	>	atomOffset = 0;
206	>
207	>	for (i = 0; i < info[k].n_mol; i++){
208	>	stampID = info[k].molecules[i].getStampID();
209	>
210	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
211	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
212	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
213	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
214	>	molInfo.nRigidBodies = comp_stamps[stampID]->getNRigidBodies();
215
216	<	if( mol2proc[allMol] == worldRank ){
332	<
333	<	local_atoms +=    comp_stamps[i]->getNAtoms();
334	<	local_bonds +=    comp_stamps[i]->getNBonds();
335	<	local_bends +=    comp_stamps[i]->getNBends();
336	<	local_torsions += comp_stamps[i]->getNTorsions();
337	<	localMol++;
338	<	}
339	<	allMol++;
340	<	}
341	<	}
342	<	local_SRI = local_bonds + local_bends + local_torsions;
343	<
216	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
217
218	<	simnfo->n_atoms = mpiSim->getMyNlocal();
219	<
220	<	if( local_atoms != simnfo->n_atoms ){
221	<	sprintf( painCave.errMsg,
349	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
350	<	" localAtom (%d) are not equal.\n",
351	<	simnfo->n_atoms,
352	<	local_atoms );
353	<	painCave.isFatal = 1;
354	<	simError();
355	<	}
218	>	if (molInfo.nBonds > 0)
219	>	molInfo.myBonds = new (Bond *) [molInfo.nBonds];
220	>	else
221	>	molInfo.myBonds = NULL;
222
223	<	simnfo->n_bonds = local_bonds;
224	<	simnfo->n_bends = local_bends;
225	<	simnfo->n_torsions = local_torsions;
226	<	simnfo->n_SRI = local_SRI;
361	<	simnfo->n_mol = localMol;
223	>	if (molInfo.nBends > 0)
224	>	molInfo.myBends = new (Bend *) [molInfo.nBends];
225	>	else
226	>	molInfo.myBends = NULL;
227
228	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
229	<	MPIcheckPoint();
230	<
231	<
367	<	#endif // is_mpi
368	<
228	>	if (molInfo.nTorsions > 0)
229	>	molInfo.myTorsions = new (Torsion *) [molInfo.nTorsions];
230	>	else
231	>	molInfo.myTorsions = NULL;
232
233	<	// create the atom and short range interaction arrays
233	>	theBonds = new bond_pair[molInfo.nBonds];
234	>	theBends = new bend_set[molInfo.nBends];
235	>	theTorsions = new torsion_set[molInfo.nTorsions];
236	>
237	>	// make the Atoms
238
239	<	Atom::createArrays(simnfo->n_atoms);
240	<	the_atoms = new Atom*[simnfo->n_atoms];
374	<	the_molecules = new Molecule[simnfo->n_mol];
375	<	int molIndex;
239	>	for (j = 0; j < molInfo.nAtoms; j++){
240	>	currentAtom = comp_stamps[stampID]->getAtom(j);
241
242	<	// initialize the molecule's stampID's
242	>	if (currentAtom->haveOrientation()){
243	>	dAtom = new DirectionalAtom((j + atomOffset),
244	>	info[k].getConfiguration());
245	>	info[k].n_oriented++;
246	>	molInfo.myAtoms[j] = dAtom;
247
248	<	#ifdef IS_MPI
249	<
248	>	// Directional Atoms have standard unit vectors which are oriented
249	>	// in space using the three Euler angles.  We assume the standard
250	>	// unit vector was originally along the z axis below.
251
252	<	molIndex = 0;
253	<	for(i=0; i<mpiSim->getTotNmol(); i++){
254	<
385	<	if(mol2proc[i] == worldRank ){
386	<	the_molecules[molIndex].setStampID( molCompType[i] );
387	<	the_molecules[molIndex].setMyIndex( molIndex );
388	<	molIndex++;
389	<	}
390	<	}
252	>	phi = currentAtom->getEulerPhi() * M_PI / 180.0;
253	>	theta = currentAtom->getEulerTheta() * M_PI / 180.0;
254	>	psi = currentAtom->getEulerPsi()* M_PI / 180.0;
255
256	<	#else // is_mpi
257	<
258	<	molIndex = 0;
259	<	for(i=0; i<n_components; i++){
396	<	for(j=0; j<components_nmol[i]; j++ ){
397	<	the_molecules[molIndex].setStampID( i );
398	<	the_molecules[molIndex].setMyIndex( molIndex );
399	<	molIndex++;
400	<	}
401	<	}
402	<
256	>	dAtom->setUnitFrameFromEuler(phi, theta, psi);
257	>
258	>	}
259	>	else{
260
261	+	molInfo.myAtoms[j] = new Atom((j + atomOffset), info[k].getConfiguration());
262	+	}
263	+
264	+	molInfo.myAtoms[j]->setType(currentAtom->getType());
265	+
266	+	#ifdef IS_MPI
267	+
268	+	molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
269	+
270		#endif // is_mpi
271	+	}
272
273	+	// make the bonds
274	+	for (j = 0; j < molInfo.nBonds; j++){
275	+	currentBond = comp_stamps[stampID]->getBond(j);
276	+	theBonds[j].a = currentBond->getA() + atomOffset;
277	+	theBonds[j].b = currentBond->getB() + atomOffset;
278
279	<	if( simnfo->n_SRI ){
280	<
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 );
418	<	the_excludes = new Exclude*;
419	<	the_excludes[0] = new Exclude(0);
420	<	the_excludes[0]->setPair( 0,0 );
421	<	simnfo->globalExcludes = new int;
422	<	simnfo->globalExcludes[0] = 0;
423	<	simnfo->n_exclude = 0;
424	<	}
279	>	tempI = theBonds[j].a;
280	>	tempJ = theBonds[j].b;
281
282	<	// set the arrays into the SimInfo object
282	>	#ifdef IS_MPI
283	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
284	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
285	>	#else
286	>	exI = tempI + 1;
287	>	exJ = tempJ + 1;
288	>	#endif
289
290	<	simnfo->atoms = the_atoms;
291	<	simnfo->molecules = the_molecules;
430	<	simnfo->nGlobalExcludes = 0;
431	<	simnfo->excludes = the_excludes;
290	>	info[k].excludes->addPair(exI, exJ);
291	>	}
292
293	+	//make the bends
294	+	for (j = 0; j < molInfo.nBends; j++){
295	+	currentBend = comp_stamps[stampID]->getBend(j);
296	+	theBends[j].a = currentBend->getA() + atomOffset;
297	+	theBends[j].b = currentBend->getB() + atomOffset;
298	+	theBends[j].c = currentBend->getC() + atomOffset;
299
300	<	// get some of the tricky things that may still be in the globals
300	>	if (currentBend->haveExtras()){
301	>	extras = currentBend->getExtras();
302	>	current_extra = extras;
303
304	<
305	<	if( the_globals->haveBox() ){
306	<	simnfo->box_x = the_globals->getBox();
307	<	simnfo->box_y = the_globals->getBox();
308	<	simnfo->box_z = the_globals->getBox();
309	<	}
310	<	else if( the_globals->haveDensity() ){
304	>	while (current_extra != NULL){
305	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
306	>	switch (current_extra->getType()){
307	>	case 0:
308	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
309	>	theBends[j].isGhost = 1;
310	>	break;
311
312	<	double vol;
313	<	vol = (double)tot_nmol / the_globals->getDensity();
314	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
315	<	simnfo->box_y = simnfo->box_x;
316	<	simnfo->box_z = simnfo->box_x;
449	<	}
450	<	else{
451	<	if( !the_globals->haveBoxX() ){
452	<	sprintf( painCave.errMsg,
453	<	"SimSetup error, no periodic BoxX size given.\n" );
454	<	painCave.isFatal = 1;
455	<	simError();
456	<	}
457	<	simnfo->box_x = the_globals->getBoxX();
312	>	case 1:
313	>	theBends[j].ghost = (int) current_extra->getDouble() +
314	>	atomOffset;
315	>	theBends[j].isGhost = 1;
316	>	break;
317
318	<	if( !the_globals->haveBoxY() ){
319	<	sprintf( painCave.errMsg,
320	<	"SimSetup error, no periodic BoxY size given.\n" );
321	<	painCave.isFatal = 1;
322	<	simError();
323	<	}
324	<	simnfo->box_y = the_globals->getBoxY();
318	>	default:
319	>	sprintf(painCave.errMsg,
320	>	"SimSetup Error: ghostVectorSource was neither a "
321	>	"double nor an int.\n"
322	>	"-->Bend[%d] in %s\n",
323	>	j, comp_stamps[stampID]->getID());
324	>	painCave.isFatal = 1;
325	>	simError();
326	>	}
327	>	}
328	>	else{
329	>	sprintf(painCave.errMsg,
330	>	"SimSetup Error: unhandled bend assignment:\n"
331	>	"    -->%s in Bend[%d] in %s\n",
332	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
333	>	painCave.isFatal = 1;
334	>	simError();
335	>	}
336
337	<	if( !the_globals->haveBoxZ() ){
338	<	sprintf( painCave.errMsg,
339	<	"SimSetup error, no periodic BoxZ size given.\n" );
470	<	painCave.isFatal = 1;
471	<	simError();
472	<	}
473	<	simnfo->box_z = the_globals->getBoxZ();
474	<	}
337	>	current_extra = current_extra->getNext();
338	>	}
339	>	}
340
341	+	if (theBends[j].isGhost) {
342	+
343	+	tempI = theBends[j].a;
344	+	tempJ = theBends[j].b;
345	+
346		#ifdef IS_MPI
347	<	strcpy( checkPointMsg, "Box size set up" );
348	<	MPIcheckPoint();
349	<	#endif // is_mpi
347	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
348	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
349	>	#else
350	>	exI = tempI + 1;
351	>	exJ = tempJ + 1;
352	>	#endif
353	>	info[k].excludes->addPair(exI, exJ);
354
355	+	} else {
356
357	<	// initialize the arrays
357	>	tempI = theBends[j].a;
358	>	tempJ = theBends[j].b;
359	>	tempK = theBends[j].c;
360	>
361	>	#ifdef IS_MPI
362	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
363	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
364	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
365	>	#else
366	>	exI = tempI + 1;
367	>	exJ = tempJ + 1;
368	>	exK = tempK + 1;
369	>	#endif
370	>
371	>	info[k].excludes->addPair(exI, exK);
372	>	info[k].excludes->addPair(exI, exJ);
373	>	info[k].excludes->addPair(exJ, exK);
374	>	}
375	>	}
376
377	<	the_ff->setSimInfo( simnfo );
377	>	for (j = 0; j < molInfo.nTorsions; j++){
378	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
379	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
380	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
381	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
382	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
383
384	<	makeMolecules();
385	<	simnfo->identArray = new int[simnfo->n_atoms];
386	<	simnfo->molMembershipArray = new int[simnfo->n_atoms];
387	<	for(i=0; i<simnfo->n_atoms; i++){
490	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
491	<	}
492	<	for(i=0; i< simnfo->n_mol; i++) {
493	<	the_molecules[i].atomicRollCall(simnfo->molMembershipArray);
494	<	}
495	<
496	<	if (the_globals->getUseRF() ) {
497	<	simnfo->useReactionField = 1;
498	<
499	<	if( !the_globals->haveECR() ){
500	<	sprintf( painCave.errMsg,
501	<	"SimSetup Warning: using default value of 1/2 the smallest "
502	<	"box length for the electrostaticCutoffRadius.\n"
503	<	"I hope you have a very fast processor!\n");
504	<	painCave.isFatal = 0;
505	<	simError();
506	<	double smallest;
507	<	smallest = simnfo->box_x;
508	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
509	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
510	<	simnfo->ecr = 0.5 * smallest;
511	<	} else {
512	<	simnfo->ecr        = the_globals->getECR();
513	<	}
384	>	tempI = theTorsions[j].a;
385	>	tempJ = theTorsions[j].b;
386	>	tempK = theTorsions[j].c;
387	>	tempL = theTorsions[j].d;
388
515	–	if( !the_globals->haveEST() ){
516	–	sprintf( painCave.errMsg,
517	–	"SimSetup Warning: using default value of 0.05 * the "
518	–	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
519	–	);
520	–	painCave.isFatal = 0;
521	–	simError();
522	–	simnfo->est = 0.05 * simnfo->ecr;
523	–	} else {
524	–	simnfo->est        = the_globals->getEST();
525	–	}
526	–
527	–	if(!the_globals->haveDielectric() ){
528	–	sprintf( painCave.errMsg,
529	–	"SimSetup Error: You are trying to use Reaction Field without"
530	–	"setting a dielectric constant!\n"
531	–	);
532	–	painCave.isFatal = 1;
533	–	simError();
534	–	}
535	–	simnfo->dielectric = the_globals->getDielectric();
536	–	} else {
537	–	if (usesDipoles) {
538	–
539	–	if( !the_globals->haveECR() ){
540	–	sprintf( painCave.errMsg,
541	–	"SimSetup Warning: using default value of 1/2 the smallest "
542	–	"box length for the electrostaticCutoffRadius.\n"
543	–	"I hope you have a very fast processor!\n");
544	–	painCave.isFatal = 0;
545	–	simError();
546	–	double smallest;
547	–	smallest = simnfo->box_x;
548	–	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
549	–	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
550	–	simnfo->ecr = 0.5 * smallest;
551	–	} else {
552	–	simnfo->ecr        = the_globals->getECR();
553	–	}
554	–
555	–	if( !the_globals->haveEST() ){
556	–	sprintf( painCave.errMsg,
557	–	"SimSetup Warning: using default value of 5%% of the "
558	–	"electrostaticCutoffRadius for the "
559	–	"electrostaticSkinThickness\n"
560	–	);
561	–	painCave.isFatal = 0;
562	–	simError();
563	–	simnfo->est = 0.05 * simnfo->ecr;
564	–	} else {
565	–	simnfo->est        = the_globals->getEST();
566	–	}
567	–	}
568	–	}
569	–
389		#ifdef IS_MPI
390	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
391	<	MPIcheckPoint();
392	<	#endif // is_mpi
393	<
394	<	if( the_globals->haveInitialConfig() ){
395	<
396	<	InitializeFromFile* fileInit;
397	<	#ifdef IS_MPI // is_mpi
398	<	if( worldRank == 0 ){
580	<	#endif //is_mpi
581	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
582	<	#ifdef IS_MPI
583	<	}else fileInit = new InitializeFromFile( NULL );
390	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
391	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
392	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
393	>	exL = info[k].atoms[tempL]->getGlobalIndex() + 1;
394	>	#else
395	>	exI = tempI + 1;
396	>	exJ = tempJ + 1;
397	>	exK = tempK + 1;
398	>	exL = tempL + 1;
399		#endif
585	–	fileInit->read_xyz( simnfo ); // default velocities on
400
401	<	delete fileInit;
402	<	}
403	<	else{
401	>	info[k].excludes->addPair(exI, exJ);
402	>	info[k].excludes->addPair(exI, exK);
403	>	info[k].excludes->addPair(exI, exL);
404	>	info[k].excludes->addPair(exJ, exK);
405	>	info[k].excludes->addPair(exJ, exL);
406	>	info[k].excludes->addPair(exK, exL);
407	>	}
408
409	<	#ifdef IS_MPI
409	>	for (j = 0; j < molInfo.nRigidBodies; j++){
410
411	<	// no init from bass
412	<
595	<	sprintf( painCave.errMsg,
596	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
597	<	painCave.isFatal;
598	<	simError();
599	<
600	<	#else
411	>	currentRigidBody = comp_stamps[stampID]->getRigidBody(j);
412	>	nMembers = currentRigidBody->getNMembers();
413
414	<	initFromBass();
414	>	// Create the Rigid Body:
415
416	+	myRB = new RigidBody();
417	+
418	+	for (rb1 = 0; rb1 < nMembers; rb1++) {
419
420	<	#endif
421	<	}
420	>	// molI is atom numbering inside this molecule
421	>	molI = currentRigidBody->getMember(rb1);
422
423	<	#ifdef IS_MPI
424	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
610	<	MPIcheckPoint();
611	<	#endif // is_mpi
423	>	// tempI is atom numbering on local processor
424	>	tempI = molI + atomOffset;
425
426	+	// currentAtom is the AtomStamp (which we need for
427	+	// rigid body reference positions)
428	+	currentAtom = comp_stamps[stampID]->getAtom(molI);
429
430	<
431	<
616	<
430	>	// When we add to the rigid body, add the atom itself and
431	>	// the stamp info:
432
433	<
433	>	myRB->addAtom(info[k].atoms[tempI], currentAtom);
434	>
435	>	// Add this atom to the Skip List for the integrators
436		#ifdef IS_MPI
437	<	if( worldRank == 0 ){
438	<	#endif // is_mpi
439	<
440	<	if( the_globals->haveFinalConfig() ){
441	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
442	<	}
443	<	else{
444	<	strcpy( simnfo->finalName, inFileName );
445	<	char* endTest;
446	<	int nameLength = strlen( simnfo->finalName );
447	<	endTest = &(simnfo->finalName[nameLength - 5]);
448	<	if( !strcmp( endTest, ".bass" ) ){
449	<	strcpy( endTest, ".eor" );
450	<	}
451	<	else if( !strcmp( endTest, ".BASS" ) ){
452	<	strcpy( endTest, ".eor" );
453	<	}
454	<	else{
455	<	endTest = &(simnfo->finalName[nameLength - 4]);
639	<	if( !strcmp( endTest, ".bss" ) ){
640	<	strcpy( endTest, ".eor" );
641	<	}
642	<	else if( !strcmp( endTest, ".mdl" ) ){
643	<	strcpy( endTest, ".eor" );
644	<	}
645	<	else{
646	<	strcat( simnfo->finalName, ".eor" );
647	<	}
648	<	}
649	<	}
650	<
651	<	// make the sample and status out names
652	<
653	<	strcpy( simnfo->sampleName, inFileName );
654	<	char* endTest;
655	<	int nameLength = strlen( simnfo->sampleName );
656	<	endTest = &(simnfo->sampleName[nameLength - 5]);
657	<	if( !strcmp( endTest, ".bass" ) ){
658	<	strcpy( endTest, ".dump" );
659	<	}
660	<	else if( !strcmp( endTest, ".BASS" ) ){
661	<	strcpy( endTest, ".dump" );
662	<	}
663	<	else{
664	<	endTest = &(simnfo->sampleName[nameLength - 4]);
665	<	if( !strcmp( endTest, ".bss" ) ){
666	<	strcpy( endTest, ".dump" );
667	<	}
668	<	else if( !strcmp( endTest, ".mdl" ) ){
669	<	strcpy( endTest, ".dump" );
670	<	}
671	<	else{
672	<	strcat( simnfo->sampleName, ".dump" );
673	<	}
674	<	}
675	<
676	<	strcpy( simnfo->statusName, inFileName );
677	<	nameLength = strlen( simnfo->statusName );
678	<	endTest = &(simnfo->statusName[nameLength - 5]);
679	<	if( !strcmp( endTest, ".bass" ) ){
680	<	strcpy( endTest, ".stat" );
681	<	}
682	<	else if( !strcmp( endTest, ".BASS" ) ){
683	<	strcpy( endTest, ".stat" );
684	<	}
685	<	else{
686	<	endTest = &(simnfo->statusName[nameLength - 4]);
687	<	if( !strcmp( endTest, ".bss" ) ){
688	<	strcpy( endTest, ".stat" );
689	<	}
690	<	else if( !strcmp( endTest, ".mdl" ) ){
691	<	strcpy( endTest, ".stat" );
692	<	}
693	<	else{
694	<	strcat( simnfo->statusName, ".stat" );
695	<	}
696	<	}
697	<
437	>	slI = info[k].atoms[tempI]->getGlobalIndex();
438	>	#else
439	>	slI = tempI;
440	>	#endif
441	>	skipList.insert(slI);
442	>
443	>	}
444	>
445	>	for(rb1 = 0; rb1 < nMembers - 1; rb1++) {
446	>	for(rb2 = rb1+1; rb2 < nMembers; rb2++) {
447	>
448	>	tempI = currentRigidBody->getMember(rb1);
449	>	tempJ = currentRigidBody->getMember(rb2);
450	>
451	>	// Some explanation is required here.
452	>	// Fortran indexing starts at 1, while c indexing starts at 0
453	>	// Also, in parallel computations, the GlobalIndex is
454	>	// used for the exclude list:
455	>
456		#ifdef IS_MPI
457	<	}
458	<	#endif // is_mpi
459	<
460	<	// set the status, sample, and themal kick times
461	<
462	<	if( the_globals->haveSampleTime() ){
463	<	simnfo->sampleTime = the_globals->getSampleTime();
464	<	simnfo->statusTime = simnfo->sampleTime;
465	<	simnfo->thermalTime = simnfo->sampleTime;
466	<	}
467	<	else{
710	<	simnfo->sampleTime = the_globals->getRunTime();
711	<	simnfo->statusTime = simnfo->sampleTime;
712	<	simnfo->thermalTime = simnfo->sampleTime;
713	<	}
457	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
458	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
459	>	#else
460	>	exI = tempI + 1;
461	>	exJ = tempJ + 1;
462	>	#endif
463	>
464	>	info[k].excludes->addPair(exI, exJ);
465	>
466	>	}
467	>	}
468
469	<	if( the_globals->haveStatusTime() ){
470	<	simnfo->statusTime = the_globals->getStatusTime();
471	<	}
469	>	molInfo.myRigidBodies.push_back(myRB);
470	>	info[k].rigidBodies.push_back(myRB);
471	>	}
472	>
473
474	<	if( the_globals->haveThermalTime() ){
475	<	simnfo->thermalTime = the_globals->getThermalTime();
721	<	}
474	>	// After this is all set up, scan through the atoms to
475	>	// see if they can be added to the integrableObjects:
476
477	<	// check for the temperature set flag
477	>	for (j = 0; j < molInfo.nAtoms; j++){
478
479	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
479	>	#ifdef IS_MPI
480	>	slJ = molInfo.myAtoms[j]->getGlobalIndex();
481	>	#else
482	>	slJ = j+atomOffset;
483	>	#endif
484
485	+	// if they aren't on the skip list, then they can be integrated
486
487	<	//   // make the longe range forces and the integrator
487	>	if (skipList.find(slJ) == skipList.end()) {
488	>	mySD = (StuntDouble *) molInfo.myAtoms[j];
489	>	info[k].integrableObjects.push_back(mySD);
490	>	molInfo.myIntegrableObjects.push_back(mySD);
491	>	}
492	>	}
493
494	<	//   new AllLong( simnfo );
494	>	// all rigid bodies are integrated:
495
496	+	for (j = 0; j < molInfo.nRigidBodies; j++) {
497	+	mySD = (StuntDouble *) molInfo.myRigidBodies[j];
498	+	info[k].integrableObjects.push_back(mySD);
499	+	molInfo.myIntegrableObjects.push_back(mySD);
500	+	}
501	+
502	+
503	+	// send the arrays off to the forceField for init.
504	+
505	+	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
506	+	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
507	+	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
508	+	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
509	+	theTorsions);
510
511	<	if( !strcmp( force_field, "TraPPE_Ex" ) ){
734	<	new Symplectic(simnfo, the_ff, the_extendedsystem);
735	<	}
736	<	else if( !strcmp( force_field, "LJ" ) ){
737	<	new Verlet( *simnfo, the_ff, the_extendedsystem );
738	<	}
739	<	else {
740	<	std::cerr << "I'm a bug.\n";
741	<	fprintf( stderr, "Ima bug. stderr %s\n", force_field);
742	<	}
743	<	#ifdef IS_MPI
744	<	mpiSim->mpiRefresh();
745	<	#endif
511	>	info[k].molecules[i].initialize(molInfo);
512
747	–	// initialize the Fortran
513
514	<
515	<	simnfo->refreshSim();
516	<
517	<	if( !strcmp( simnfo->mixingRule, "standard") ){
518	<	the_ff->initForceField( LB_MIXING_RULE );
514	>	atomOffset += molInfo.nAtoms;
515	>	delete[] theBonds;
516	>	delete[] theBends;
517	>	delete[] theTorsions;
518	>	}
519		}
755	–	else if( !strcmp( simnfo->mixingRule, "explicit") ){
756	–	the_ff->initForceField( EXPLICIT_MIXING_RULE );
757	–	}
758	–	else{
759	–	sprintf( painCave.errMsg,
760	–	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
761	–	simnfo->mixingRule );
762	–	painCave.isFatal = 1;
763	–	simError();
764	–	}
520
766	–
521		#ifdef IS_MPI
522	<	strcpy( checkPointMsg,
769	<	"Successfully intialized the mixingRule for Fortran." );
522	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
523		MPIcheckPoint();
524		#endif // is_mpi
772	–	}
525
526	+	// clean up the forcefield
527
528	<	void SimSetup::makeMolecules( void ){
528	>	if (!globals->haveLJrcut()){
529
530	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
778	<	molInit info;
779	<	DirectionalAtom* dAtom;
780	<	LinkedAssign* extras;
781	<	LinkedAssign* current_extra;
782	<	AtomStamp* currentAtom;
783	<	BondStamp* currentBond;
784	<	BendStamp* currentBend;
785	<	TorsionStamp* currentTorsion;
786	<
787	<	bond_pair* theBonds;
788	<	bend_set* theBends;
789	<	torsion_set* theTorsions;
790	<
791	<
792	<	//init the forceField paramters
793	<
794	<	the_ff->readParams();
795	<
796	<
797	<	// init the atoms
798	<
799	<	double ux, uy, uz, u, uSqr;
800	<
801	<	atomOffset = 0;
802	<	excludeOffset = 0;
803	<	for(i=0; i<simnfo->n_mol; i++){
804	<
805	<	stampID = the_molecules[i].getStampID();
806	<
807	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
808	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
809	<	info.nBends    = comp_stamps[stampID]->getNBends();
810	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
811	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
812	<
813	<	info.myAtoms = &the_atoms[atomOffset];
814	<	info.myExcludes = &the_excludes[excludeOffset];
815	<	info.myBonds = new Bond*[info.nBonds];
816	<	info.myBends = new Bend*[info.nBends];
817	<	info.myTorsions = new Torsion*[info.nTorsions];
818	<
819	<	theBonds = new bond_pair[info.nBonds];
820	<	theBends = new bend_set[info.nBends];
821	<	theTorsions = new torsion_set[info.nTorsions];
822	<
823	<	// make the Atoms
824	<
825	<	for(j=0; j<info.nAtoms; j++){
826	<
827	<	currentAtom = comp_stamps[stampID]->getAtom( j );
828	<	if( currentAtom->haveOrientation() ){
829	<
830	<	dAtom = new DirectionalAtom(j + atomOffset);
831	<	simnfo->n_oriented++;
832	<	info.myAtoms[j] = dAtom;
833	<
834	<	ux = currentAtom->getOrntX();
835	<	uy = currentAtom->getOrntY();
836	<	uz = currentAtom->getOrntZ();
837	<
838	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
839	<
840	<	u = sqrt( uSqr );
841	<	ux = ux / u;
842	<	uy = uy / u;
843	<	uz = uz / u;
844	<
845	<	dAtom->setSUx( ux );
846	<	dAtom->setSUy( uy );
847	<	dAtom->setSUz( uz );
848	<	}
849	<	else{
850	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
851	<	}
852	<	info.myAtoms[j]->setType( currentAtom->getType() );
853	<
854	<	#ifdef IS_MPI
855	<
856	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
857	<
858	<	#endif // is_mpi
859	<	}
860	<
861	<	// make the bonds
862	<	for(j=0; j<info.nBonds; j++){
863	<
864	<	currentBond = comp_stamps[stampID]->getBond( j );
865	<	theBonds[j].a = currentBond->getA() + atomOffset;
866	<	theBonds[j].b = currentBond->getB() + atomOffset;
867	<
868	<	exI = theBonds[j].a;
869	<	exJ = theBonds[j].b;
870	<
871	<	// exclude_I must always be the smaller of the pair
872	<	if( exI > exJ ){
873	<	tempEx = exI;
874	<	exI = exJ;
875	<	exJ = tempEx;
876	<	}
877	<	#ifdef IS_MPI
878	<	tempEx = exI;
879	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
880	<	tempEx = exJ;
881	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
882	<
883	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
884	<	#else  // isn't MPI
885	<
886	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
887	<	#endif  //is_mpi
888	<	}
889	<	excludeOffset += info.nBonds;
890	<
891	<	//make the bends
892	<	for(j=0; j<info.nBends; j++){
893	<
894	<	currentBend = comp_stamps[stampID]->getBend( j );
895	<	theBends[j].a = currentBend->getA() + atomOffset;
896	<	theBends[j].b = currentBend->getB() + atomOffset;
897	<	theBends[j].c = currentBend->getC() + atomOffset;
898	<
899	<	if( currentBend->haveExtras() ){
900	<
901	<	extras = currentBend->getExtras();
902	<	current_extra = extras;
903	<
904	<	while( current_extra != NULL ){
905	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
906	<
907	<	switch( current_extra->getType() ){
908	<
909	<	case 0:
910	<	theBends[j].ghost =
911	<	current_extra->getInt() + atomOffset;
912	<	theBends[j].isGhost = 1;
913	<	break;
914	<
915	<	case 1:
916	<	theBends[j].ghost =
917	<	(int)current_extra->getDouble() + atomOffset;
918	<	theBends[j].isGhost = 1;
919	<	break;
920	<
921	<	default:
922	<	sprintf( painCave.errMsg,
923	<	"SimSetup Error: ghostVectorSource was neither a "
924	<	"double nor an int.\n"
925	<	"-->Bend[%d] in %s\n",
926	<	j, comp_stamps[stampID]->getID() );
927	<	painCave.isFatal = 1;
928	<	simError();
929	<	}
930	<	}
931	<
932	<	else{
933	<
934	<	sprintf( painCave.errMsg,
935	<	"SimSetup Error: unhandled bend assignment:\n"
936	<	"    -->%s in Bend[%d] in %s\n",
937	<	current_extra->getlhs(),
938	<	j, comp_stamps[stampID]->getID() );
939	<	painCave.isFatal = 1;
940	<	simError();
941	<	}
942	<
943	<	current_extra = current_extra->getNext();
944	<	}
945	<	}
946	<
947	<	if( !theBends[j].isGhost ){
948	<
949	<	exI = theBends[j].a;
950	<	exJ = theBends[j].c;
951	<	}
952	<	else{
953	<
954	<	exI = theBends[j].a;
955	<	exJ = theBends[j].b;
956	<	}
957	<
958	<	// exclude_I must always be the smaller of the pair
959	<	if( exI > exJ ){
960	<	tempEx = exI;
961	<	exI = exJ;
962	<	exJ = tempEx;
963	<	}
964	<	#ifdef IS_MPI
965	<	tempEx = exI;
966	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
967	<	tempEx = exJ;
968	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
969	<
970	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
971	<	#else  // isn't MPI
972	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
973	<	#endif  //is_mpi
974	<	}
975	<	excludeOffset += info.nBends;
976	<
977	<	for(j=0; j<info.nTorsions; j++){
978	<
979	<	currentTorsion = comp_stamps[stampID]->getTorsion( j );
980	<	theTorsions[j].a = currentTorsion->getA() + atomOffset;
981	<	theTorsions[j].b = currentTorsion->getB() + atomOffset;
982	<	theTorsions[j].c = currentTorsion->getC() + atomOffset;
983	<	theTorsions[j].d = currentTorsion->getD() + atomOffset;
984	<
985	<	exI = theTorsions[j].a;
986	<	exJ = theTorsions[j].d;
987	<
988	<	// exclude_I must always be the smaller of the pair
989	<	if( exI > exJ ){
990	<	tempEx = exI;
991	<	exI = exJ;
992	<	exJ = tempEx;
993	<	}
994	<	#ifdef IS_MPI
995	<	tempEx = exI;
996	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
997	<	tempEx = exJ;
998	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
999	<
1000	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
1001	<	#else  // isn't MPI
1002	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
1003	<	#endif  //is_mpi
1004	<	}
1005	<	excludeOffset += info.nTorsions;
530	>	the_ff->calcRcut();
531
532	+	} else {
533
534	<	// send the arrays off to the forceField for init.
1009	<
1010	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
1011	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
1012	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
1013	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
1014	<
1015	<
1016	<	the_molecules[i].initialize( info );
1017	<
1018	<
1019	<	atomOffset += info.nAtoms;
1020	<	delete[] theBonds;
1021	<	delete[] theBends;
1022	<	delete[] theTorsions;
534	>	the_ff->setRcut( globals->getLJrcut() );
535		}
536
1025	–	#ifdef IS_MPI
1026	–	sprintf( checkPointMsg, "all molecules initialized succesfully" );
1027	–	MPIcheckPoint();
1028	–	#endif // is_mpi
1029	–
1030	–	// clean up the forcefield
1031	–	the_ff->calcRcut();
537		the_ff->cleanMe();
1033	–
538		}
539
540	<	void SimSetup::initFromBass( void ){
1037	<
540	>	void SimSetup::initFromBass(void){
541		int i, j, k;
542		int n_cells;
543		double cellx, celly, cellz;
#	Line 1043 | Line 546 | void SimSetup::initFromBass( void ){
546		int n_extra;
547		int have_extra, done;
548
549	<	temp1 = (double)tot_nmol / 4.0;
550	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
551	<	temp3 = ceil( temp2 );
549	>	double vel[3];
550	>	vel[0] = 0.0;
551	>	vel[1] = 0.0;
552	>	vel[2] = 0.0;
553
554	<	have_extra =0;
555	<	if( temp2 < temp3 ){ // we have a non-complete lattice
556	<	have_extra =1;
554	>	temp1 = (double) tot_nmol / 4.0;
555	>	temp2 = pow(temp1, (1.0 / 3.0));
556	>	temp3 = ceil(temp2);
557
558	<	n_cells = (int)temp3 - 1;
559	<	cellx = simnfo->box_x / temp3;
560	<	celly = simnfo->box_y / temp3;
561	<	cellz = simnfo->box_z / temp3;
1058	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1059	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1060	<	n_per_extra = (int)ceil( temp1 );
558	>	have_extra = 0;
559	>	if (temp2 < temp3){
560	>	// we have a non-complete lattice
561	>	have_extra = 1;
562
563	<	if( n_per_extra > 4){
564	<	sprintf( painCave.errMsg,
565	<	"SimSetup error. There has been an error in constructing"
566	<	" the non-complete lattice.\n" );
563	>	n_cells = (int) temp3 - 1;
564	>	cellx = info[0].boxL[0] / temp3;
565	>	celly = info[0].boxL[1] / temp3;
566	>	cellz = info[0].boxL[2] / temp3;
567	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
568	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
569	>	n_per_extra = (int) ceil(temp1);
570	>
571	>	if (n_per_extra > 4){
572	>	sprintf(painCave.errMsg,
573	>	"SimSetup error. There has been an error in constructing"
574	>	" the non-complete lattice.\n");
575		painCave.isFatal = 1;
576		simError();
577		}
578		}
579		else{
580	<	n_cells = (int)temp3;
581	<	cellx = simnfo->box_x / temp3;
582	<	celly = simnfo->box_y / temp3;
583	<	cellz = simnfo->box_z / temp3;
580	>	n_cells = (int) temp3;
581	>	cellx = info[0].boxL[0] / temp3;
582	>	celly = info[0].boxL[1] / temp3;
583	>	cellz = info[0].boxL[2] / temp3;
584		}
585
586		current_mol = 0;
#	Line 1079 | Line 588 | void SimSetup::initFromBass( void ){
588		current_comp = 0;
589		current_atom_ndx = 0;
590
591	<	for( i=0; i < n_cells ; i++ ){
592	<	for( j=0; j < n_cells; j++ ){
593	<	for( k=0; k < n_cells; k++ ){
591	>	for (i = 0; i < n_cells ; i++){
592	>	for (j = 0; j < n_cells; j++){
593	>	for (k = 0; k < n_cells; k++){
594	>	makeElement(i * cellx, j * celly, k * cellz);
595
596	<	makeElement( i * cellx,
1087	<	j * celly,
1088	<	k * cellz );
596	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
597
598	<	makeElement( i * cellx + 0.5 * cellx,
1091	<	j * celly + 0.5 * celly,
1092	<	k * cellz );
598	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
599
600	<	makeElement( i * cellx,
1095	<	j * celly + 0.5 * celly,
1096	<	k * cellz + 0.5 * cellz );
1097	<
1098	<	makeElement( i * cellx + 0.5 * cellx,
1099	<	j * celly,
1100	<	k * cellz + 0.5 * cellz );
600	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
601		}
602		}
603		}
604
605	<	if( have_extra ){
605	>	if (have_extra){
606		done = 0;
607
608		int start_ndx;
609	<	for( i=0; i < (n_cells+1) && !done; i++ ){
610	<	for( j=0; j < (n_cells+1) && !done; j++ ){
609	>	for (i = 0; i < (n_cells + 1) && !done; i++){
610	>	for (j = 0; j < (n_cells + 1) && !done; j++){
611	>	if (i < n_cells){
612	>	if (j < n_cells){
613	>	start_ndx = n_cells;
614	>	}
615	>	else
616	>	start_ndx = 0;
617	>	}
618	>	else
619	>	start_ndx = 0;
620
621	<	if( i < n_cells ){
621	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
622	>	makeElement(i * cellx, j * celly, k * cellz);
623	>	done = (current_mol >= tot_nmol);
624
625	<	if( j < n_cells ){
626	<	start_ndx = n_cells;
627	<	}
628	<	else start_ndx = 0;
629	<	}
1119	<	else start_ndx = 0;
625	>	if (!done && n_per_extra > 1){
626	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
627	>	k * cellz);
628	>	done = (current_mol >= tot_nmol);
629	>	}
630
631	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
631	>	if (!done && n_per_extra > 2){
632	>	makeElement(i * cellx, j * celly + 0.5 * celly,
633	>	k * cellz + 0.5 * cellz);
634	>	done = (current_mol >= tot_nmol);
635	>	}
636
637	<	makeElement( i * cellx,
638	<	j * celly,
639	<	k * cellz );
640	<	done = ( current_mol >= tot_nmol );
641	<
642	<	if( !done && n_per_extra > 1 ){
1129	<	makeElement( i * cellx + 0.5 * cellx,
1130	<	j * celly + 0.5 * celly,
1131	<	k * cellz );
1132	<	done = ( current_mol >= tot_nmol );
1133	<	}
1134	<
1135	<	if( !done && n_per_extra > 2){
1136	<	makeElement( i * cellx,
1137	<	j * celly + 0.5 * celly,
1138	<	k * cellz + 0.5 * cellz );
1139	<	done = ( current_mol >= tot_nmol );
1140	<	}
1141	<
1142	<	if( !done && n_per_extra > 3){
1143	<	makeElement( i * cellx + 0.5 * cellx,
1144	<	j * celly,
1145	<	k * cellz + 0.5 * cellz );
1146	<	done = ( current_mol >= tot_nmol );
1147	<	}
1148	<	}
637	>	if (!done && n_per_extra > 3){
638	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
639	>	k * cellz + 0.5 * cellz);
640	>	done = (current_mol >= tot_nmol);
641	>	}
642	>	}
643		}
644		}
645		}
646
647	<
648	<	for( i=0; i<simnfo->n_atoms; i++ ){
1155	<	simnfo->atoms[i]->set_vx( 0.0 );
1156	<	simnfo->atoms[i]->set_vy( 0.0 );
1157	<	simnfo->atoms[i]->set_vz( 0.0 );
647	>	for (i = 0; i < info[0].n_atoms; i++){
648	>	info[0].atoms[i]->setVel(vel);
649		}
650		}
651
652	<	void SimSetup::makeElement( double x, double y, double z ){
1162	<
652	>	void SimSetup::makeElement(double x, double y, double z){
653		int k;
654		AtomStamp* current_atom;
655		DirectionalAtom* dAtom;
656		double rotMat[3][3];
657	+	double pos[3];
658
659	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
660	<
661	<	current_atom = comp_stamps[current_comp]->getAtom( k );
662	<	if( !current_atom->havePosition() ){
663	<	sprintf( painCave.errMsg,
664	<	"SimSetup:initFromBass error.\n"
665	<	"\tComponent %s, atom %s does not have a position specified.\n"
666	<	"\tThe initialization routine is unable to give a start"
667	<	" position.\n",
1177	<	comp_stamps[current_comp]->getID(),
1178	<	current_atom->getType() );
659	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
660	>	current_atom = comp_stamps[current_comp]->getAtom(k);
661	>	if (!current_atom->havePosition()){
662	>	sprintf(painCave.errMsg,
663	>	"SimSetup:initFromBass error.\n"
664	>	"\tComponent %s, atom %s does not have a position specified.\n"
665	>	"\tThe initialization routine is unable to give a start"
666	>	" position.\n",
667	>	comp_stamps[current_comp]->getID(), current_atom->getType());
668		painCave.isFatal = 1;
669		simError();
670		}
671
672	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
673	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
674	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
672	>	pos[0] = x + current_atom->getPosX();
673	>	pos[1] = y + current_atom->getPosY();
674	>	pos[2] = z + current_atom->getPosZ();
675
676	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
676	>	info[0].atoms[current_atom_ndx]->setPos(pos);
677
678	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
678	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
679	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
680
681		rotMat[0][0] = 1.0;
682		rotMat[0][1] = 0.0;
#	Line 1200 | Line 690 | void SimSetup::makeElement( double x, double y, double
690		rotMat[2][1] = 0.0;
691		rotMat[2][2] = 1.0;
692
693	<	dAtom->setA( rotMat );
693	>	dAtom->setA(rotMat);
694		}
695
696		current_atom_ndx++;
#	Line 1209 | Line 699 | void SimSetup::makeElement( double x, double y, double
699		current_mol++;
700		current_comp_mol++;
701
702	<	if( current_comp_mol >= components_nmol[current_comp] ){
1213	<
702	>	if (current_comp_mol >= components_nmol[current_comp]){
703		current_comp_mol = 0;
704		current_comp++;
705	+	}
706	+	}
707	+
708	+
709	+	void SimSetup::gatherInfo(void){
710	+	int i;
711	+
712	+	ensembleCase = -1;
713	+	ffCase = -1;
714	+
715	+	// set the easy ones first
716	+
717	+	for (i = 0; i < nInfo; i++){
718	+	info[i].target_temp = globals->getTargetTemp();
719	+	info[i].dt = globals->getDt();
720	+	info[i].run_time = globals->getRunTime();
721	+	}
722	+	n_components = globals->getNComponents();
723	+
724	+
725	+	// get the forceField
726	+
727	+	strcpy(force_field, globals->getForceField());
728	+
729	+	if (!strcasecmp(force_field, "DUFF")){
730	+	ffCase = FF_DUFF;
731	+	}
732	+	else if (!strcasecmp(force_field, "LJ")){
733	+	ffCase = FF_LJ;
734	+	}
735	+	else if (!strcasecmp(force_field, "EAM")){
736	+	ffCase = FF_EAM;
737	+	}
738	+	else if (!strcasecmp(force_field, "WATER")){
739	+	ffCase = FF_H2O;
740	+	}
741	+	else{
742	+	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
743	+	force_field);
744	+	painCave.isFatal = 1;
745	+	simError();
746	+	}
747	+
748	+	// get the ensemble
749	+
750	+	strcpy(ensemble, globals->getEnsemble());
751	+
752	+	if (!strcasecmp(ensemble, "NVE")){
753	+	ensembleCase = NVE_ENS;
754	+	}
755	+	else if (!strcasecmp(ensemble, "NVT")){
756	+	ensembleCase = NVT_ENS;
757	+	}
758	+	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
759	+	ensembleCase = NPTi_ENS;
760	+	}
761	+	else if (!strcasecmp(ensemble, "NPTf")){
762	+	ensembleCase = NPTf_ENS;
763	+	}
764	+	else if (!strcasecmp(ensemble, "NPTxyz")){
765	+	ensembleCase = NPTxyz_ENS;
766	+	}
767	+	else{
768	+	sprintf(painCave.errMsg,
769	+	"SimSetup Warning. Unrecognized Ensemble -> %s \n"
770	+	"\treverting to NVE for this simulation.\n",
771	+	ensemble);
772	+	painCave.isFatal = 0;
773	+	simError();
774	+	strcpy(ensemble, "NVE");
775	+	ensembleCase = NVE_ENS;
776	+	}
777	+
778	+	for (i = 0; i < nInfo; i++){
779	+	strcpy(info[i].ensemble, ensemble);
780	+
781	+	// get the mixing rule
782	+
783	+	strcpy(info[i].mixingRule, globals->getMixingRule());
784	+	info[i].usePBC = globals->getPBC();
785	+	}
786	+
787	+	// get the components and calculate the tot_nMol and indvidual n_mol
788	+
789	+	the_components = globals->getComponents();
790	+	components_nmol = new int[n_components];
791	+
792	+
793	+	if (!globals->haveNMol()){
794	+	// we don't have the total number of molecules, so we assume it is
795	+	// given in each component
796	+
797	+	tot_nmol = 0;
798	+	for (i = 0; i < n_components; i++){
799	+	if (!the_components[i]->haveNMol()){
800	+	// we have a problem
801	+	sprintf(painCave.errMsg,
802	+	"SimSetup Error. No global NMol or component NMol given.\n"
803	+	"\tCannot calculate the number of atoms.\n");
804	+	painCave.isFatal = 1;
805	+	simError();
806	+	}
807	+
808	+	tot_nmol += the_components[i]->getNMol();
809	+	components_nmol[i] = the_components[i]->getNMol();
810	+	}
811	+	}
812	+	else{
813	+	sprintf(painCave.errMsg,
814	+	"SimSetup error.\n"
815	+	"\tSorry, the ability to specify total"
816	+	" nMols and then give molfractions in the components\n"
817	+	"\tis not currently supported."
818	+	" Please give nMol in the components.\n");
819	+	painCave.isFatal = 1;
820	+	simError();
821	+	}
822	+
823	+	//check whether sample time, status time, thermal time and reset time are divisble by dt
824	+	if (!isDivisible(globals->getSampleTime(), globals->getDt())){
825	+	sprintf(painCave.errMsg,
826	+	"Sample time is not divisible by dt.\n"
827	+	"\tThis will result in samples that are not uniformly\n"
828	+	"\tdistributed in time.  If this is a problem, change\n"
829	+	"\tyour sampleTime variable.\n");
830	+	painCave.isFatal = 0;
831	+	simError();
832	+	}
833	+
834	+	if (globals->haveStatusTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
835	+	sprintf(painCave.errMsg,
836	+	"Status time is not divisible by dt.\n"
837	+	"\tThis will result in status reports that are not uniformly\n"
838	+	"\tdistributed in time.  If this is a problem, change \n"
839	+	"\tyour statusTime variable.\n");
840	+	painCave.isFatal = 0;
841	+	simError();
842	+	}
843	+
844	+	if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
845	+	sprintf(painCave.errMsg,
846	+	"Thermal time is not divisible by dt.\n"
847	+	"\tThis will result in thermalizations that are not uniformly\n"
848	+	"\tdistributed in time.  If this is a problem, change \n"
849	+	"\tyour thermalTime variable.\n");
850	+	painCave.isFatal = 0;
851	+	simError();
852	+	}
853	+
854	+	if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
855	+	sprintf(painCave.errMsg,
856	+	"Reset time is not divisible by dt.\n"
857	+	"\tThis will result in integrator resets that are not uniformly\n"
858	+	"\tdistributed in time.  If this is a problem, change\n"
859	+	"\tyour resetTime variable.\n");
860	+	painCave.isFatal = 0;
861	+	simError();
862	+	}
863	+
864	+	// set the status, sample, and thermal kick times
865	+
866	+	for (i = 0; i < nInfo; i++){
867	+	if (globals->haveSampleTime()){
868	+	info[i].sampleTime = globals->getSampleTime();
869	+	info[i].statusTime = info[i].sampleTime;
870	+	info[i].thermalTime = info[i].sampleTime;
871	+	}
872	+	else{
873	+	info[i].sampleTime = globals->getRunTime();
874	+	info[i].statusTime = info[i].sampleTime;
875	+	info[i].thermalTime = info[i].sampleTime;
876	+	}
877	+
878	+	if (globals->haveStatusTime()){
879	+	info[i].statusTime = globals->getStatusTime();
880	+	}
881	+
882	+	if (globals->haveThermalTime()){
883	+	info[i].thermalTime = globals->getThermalTime();
884	+	}
885	+
886	+	info[i].resetIntegrator = 0;
887	+	if( globals->haveResetTime() ){
888	+	info[i].resetTime = globals->getResetTime();
889	+	info[i].resetIntegrator = 1;
890	+	}
891	+
892	+	// check for the temperature set flag
893	+
894	+	if (globals->haveTempSet())
895	+	info[i].setTemp = globals->getTempSet();
896	+
897	+	// check for the extended State init
898	+
899	+	info[i].useInitXSstate = globals->getUseInitXSstate();
900	+	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
901	+
902	+	}
903	+
904	+	//setup seed for random number generator
905	+	int seedValue;
906	+
907	+	if (globals->haveSeed()){
908	+	seedValue = globals->getSeed();
909	+
910	+	if(seedValue / 1E9 == 0){
911	+	sprintf(painCave.errMsg,
912	+	"Seed for sprng library should contain at least 9 digits\n"
913	+	"OOPSE will generate a seed for user\n");
914	+	painCave.isFatal = 0;
915	+	simError();
916	+
917	+	//using seed generated by system instead of invalid seed set by user
918	+	#ifndef IS_MPI
919	+	seedValue = make_sprng_seed();
920	+	#else
921	+	if (worldRank == 0){
922	+	seedValue = make_sprng_seed();
923	+	}
924	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
925	+	#endif
926	+	}
927	+	}//end of if branch of globals->haveSeed()
928	+	else{
929	+
930	+	#ifndef IS_MPI
931	+	seedValue = make_sprng_seed();
932	+	#else
933	+	if (worldRank == 0){
934	+	seedValue = make_sprng_seed();
935	+	}
936	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
937	+	#endif
938	+	}//end of globals->haveSeed()
939	+
940	+	for (int i = 0; i < nInfo; i++){
941	+	info[i].setSeed(seedValue);
942	+	}
943	+
944	+	#ifdef IS_MPI
945	+	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
946	+	MPIcheckPoint();
947	+	#endif // is_mpi
948	+	}
949	+
950	+
951	+	void SimSetup::finalInfoCheck(void){
952	+	int index;
953	+	int usesDipoles;
954	+	int i;
955	+
956	+	for (i = 0; i < nInfo; i++){
957	+	// check electrostatic parameters
958	+
959	+	index = 0;
960	+	usesDipoles = 0;
961	+	while ((index < info[i].n_atoms) && !usesDipoles){
962	+	usesDipoles = (info[i].atoms[index])->hasDipole();
963	+	index++;
964	+	}
965	+
966	+	#ifdef IS_MPI
967	+	int myUse = usesDipoles;
968	+	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
969	+	#endif //is_mpi
970	+
971	+	double theEcr, theEst;
972	+
973	+	if (globals->getUseRF()){
974	+	info[i].useReactionField = 1;
975	+
976	+	if (!globals->haveECR()){
977	+	sprintf(painCave.errMsg,
978	+	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
979	+	"\tOOPSE will use a default value of 15.0 angstroms"
980	+	"\tfor the electrostaticCutoffRadius.\n");
981	+	painCave.isFatal = 0;
982	+	simError();
983	+	theEcr = 15.0;
984	+	}
985	+	else{
986	+	theEcr = globals->getECR();
987	+	}
988	+
989	+	if (!globals->haveEST()){
990	+	sprintf(painCave.errMsg,
991	+	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
992	+	"\tOOPSE will use a default value of\n"
993	+	"\t0.05 * electrostaticCutoffRadius\n"
994	+	"\tfor the electrostaticSkinThickness\n");
995	+	painCave.isFatal = 0;
996	+	simError();
997	+	theEst = 0.05 * theEcr;
998	+	}
999	+	else{
1000	+	theEst = globals->getEST();
1001	+	}
1002	+
1003	+	info[i].setDefaultEcr(theEcr, theEst);
1004	+
1005	+	if (!globals->haveDielectric()){
1006	+	sprintf(painCave.errMsg,
1007	+	"SimSetup Error: No Dielectric constant was set.\n"
1008	+	"\tYou are trying to use Reaction Field without"
1009	+	"\tsetting a dielectric constant!\n");
1010	+	painCave.isFatal = 1;
1011	+	simError();
1012	+	}
1013	+	info[i].dielectric = globals->getDielectric();
1014	+	}
1015	+	else{
1016	+	if (usesDipoles){
1017	+	if (!globals->haveECR()){
1018	+	sprintf(painCave.errMsg,
1019	+	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
1020	+	"\tOOPSE will use a default value of 15.0 angstroms"
1021	+	"\tfor the electrostaticCutoffRadius.\n");
1022	+	painCave.isFatal = 0;
1023	+	simError();
1024	+	theEcr = 15.0;
1025	+	}
1026	+	else{
1027	+	theEcr = globals->getECR();
1028	+	}
1029	+
1030	+	if (!globals->haveEST()){
1031	+	sprintf(painCave.errMsg,
1032	+	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
1033	+	"\tOOPSE will use a default value of\n"
1034	+	"\t0.05 * electrostaticCutoffRadius\n"
1035	+	"\tfor the electrostaticSkinThickness\n");
1036	+	painCave.isFatal = 0;
1037	+	simError();
1038	+	theEst = 0.05 * theEcr;
1039	+	}
1040	+	else{
1041	+	theEst = globals->getEST();
1042	+	}
1043	+
1044	+	info[i].setDefaultEcr(theEcr, theEst);
1045	+	}
1046	+	}
1047	+	}
1048	+	#ifdef IS_MPI
1049	+	strcpy(checkPointMsg, "post processing checks out");
1050	+	MPIcheckPoint();
1051	+	#endif // is_mpi
1052	+	}
1053	+
1054	+	void SimSetup::initSystemCoords(void){
1055	+	int i;
1056	+
1057	+	char* inName;
1058	+
1059	+	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
1060	+
1061	+	for (i = 0; i < info[0].n_atoms; i++)
1062	+	info[0].atoms[i]->setCoords();
1063	+
1064	+	if (globals->haveInitialConfig()){
1065	+	InitializeFromFile* fileInit;
1066	+	#ifdef IS_MPI // is_mpi
1067	+	if (worldRank == 0){
1068	+	#endif //is_mpi
1069	+	inName = globals->getInitialConfig();
1070	+	fileInit = new InitializeFromFile(inName);
1071	+	#ifdef IS_MPI
1072	+	}
1073	+	else
1074	+	fileInit = new InitializeFromFile(NULL);
1075	+	#endif
1076	+	fileInit->readInit(info); // default velocities on
1077	+
1078	+	delete fileInit;
1079	+	}
1080	+	else{
1081	+
1082	+	// no init from bass
1083	+
1084	+	sprintf(painCave.errMsg,
1085	+	"Cannot intialize a simulation without an initial configuration file.\n");
1086	+	painCave.isFatal = 1;;
1087	+	simError();
1088	+
1089	+	}
1090	+
1091	+	#ifdef IS_MPI
1092	+	strcpy(checkPointMsg, "Successfully read in the initial configuration");
1093	+	MPIcheckPoint();
1094	+	#endif // is_mpi
1095	+	}
1096	+
1097	+
1098	+	void SimSetup::makeOutNames(void){
1099	+	int k;
1100	+
1101	+
1102	+	for (k = 0; k < nInfo; k++){
1103	+	#ifdef IS_MPI
1104	+	if (worldRank == 0){
1105	+	#endif // is_mpi
1106	+
1107	+	if (globals->haveFinalConfig()){
1108	+	strcpy(info[k].finalName, globals->getFinalConfig());
1109	+	}
1110	+	else{
1111	+	strcpy(info[k].finalName, inFileName);
1112	+	char* endTest;
1113	+	int nameLength = strlen(info[k].finalName);
1114	+	endTest = &(info[k].finalName[nameLength - 5]);
1115	+	if (!strcmp(endTest, ".bass")){
1116	+	strcpy(endTest, ".eor");
1117	+	}
1118	+	else if (!strcmp(endTest, ".BASS")){
1119	+	strcpy(endTest, ".eor");
1120	+	}
1121	+	else{
1122	+	endTest = &(info[k].finalName[nameLength - 4]);
1123	+	if (!strcmp(endTest, ".bss")){
1124	+	strcpy(endTest, ".eor");
1125	+	}
1126	+	else if (!strcmp(endTest, ".mdl")){
1127	+	strcpy(endTest, ".eor");
1128	+	}
1129	+	else{
1130	+	strcat(info[k].finalName, ".eor");
1131	+	}
1132	+	}
1133	+	}
1134	+
1135	+	// make the sample and status out names
1136	+
1137	+	strcpy(info[k].sampleName, inFileName);
1138	+	char* endTest;
1139	+	int nameLength = strlen(info[k].sampleName);
1140	+	endTest = &(info[k].sampleName[nameLength - 5]);
1141	+	if (!strcmp(endTest, ".bass")){
1142	+	strcpy(endTest, ".dump");
1143	+	}
1144	+	else if (!strcmp(endTest, ".BASS")){
1145	+	strcpy(endTest, ".dump");
1146	+	}
1147	+	else{
1148	+	endTest = &(info[k].sampleName[nameLength - 4]);
1149	+	if (!strcmp(endTest, ".bss")){
1150	+	strcpy(endTest, ".dump");
1151	+	}
1152	+	else if (!strcmp(endTest, ".mdl")){
1153	+	strcpy(endTest, ".dump");
1154	+	}
1155	+	else{
1156	+	strcat(info[k].sampleName, ".dump");
1157	+	}
1158	+	}
1159	+
1160	+	strcpy(info[k].statusName, inFileName);
1161	+	nameLength = strlen(info[k].statusName);
1162	+	endTest = &(info[k].statusName[nameLength - 5]);
1163	+	if (!strcmp(endTest, ".bass")){
1164	+	strcpy(endTest, ".stat");
1165	+	}
1166	+	else if (!strcmp(endTest, ".BASS")){
1167	+	strcpy(endTest, ".stat");
1168	+	}
1169	+	else{
1170	+	endTest = &(info[k].statusName[nameLength - 4]);
1171	+	if (!strcmp(endTest, ".bss")){
1172	+	strcpy(endTest, ".stat");
1173	+	}
1174	+	else if (!strcmp(endTest, ".mdl")){
1175	+	strcpy(endTest, ".stat");
1176	+	}
1177	+	else{
1178	+	strcat(info[k].statusName, ".stat");
1179	+	}
1180	+	}
1181	+
1182	+	#ifdef IS_MPI
1183	+
1184	+	}
1185	+	#endif // is_mpi
1186	+	}
1187	+	}
1188	+
1189	+
1190	+	void SimSetup::sysObjectsCreation(void){
1191	+	int i, k;
1192	+
1193	+	// create the forceField
1194	+
1195	+	createFF();
1196	+
1197	+	// extract componentList
1198	+
1199	+	compList();
1200	+
1201	+	// calc the number of atoms, bond, bends, and torsions
1202	+
1203	+	calcSysValues();
1204	+
1205	+	#ifdef IS_MPI
1206	+	// divide the molecules among the processors
1207	+
1208	+	mpiMolDivide();
1209	+	#endif //is_mpi
1210	+
1211	+	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1212	+
1213	+	makeSysArrays();
1214	+
1215	+	// make and initialize the molecules (all but atomic coordinates)
1216	+
1217	+	makeMolecules();
1218	+
1219	+	for (k = 0; k < nInfo; k++){
1220	+	info[k].identArray = new int[info[k].n_atoms];
1221	+	for (i = 0; i < info[k].n_atoms; i++){
1222	+	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1223	+	}
1224	+	}
1225	+	}
1226	+
1227	+
1228	+	void SimSetup::createFF(void){
1229	+	switch (ffCase){
1230	+	case FF_DUFF:
1231	+	the_ff = new DUFF();
1232	+	break;
1233	+
1234	+	case FF_LJ:
1235	+	the_ff = new LJFF();
1236	+	break;
1237	+
1238	+	case FF_EAM:
1239	+	the_ff = new EAM_FF();
1240	+	break;
1241	+
1242	+	case FF_H2O:
1243	+	the_ff = new WATER();
1244	+	break;
1245	+
1246	+	default:
1247	+	sprintf(painCave.errMsg,
1248	+	"SimSetup Error. Unrecognized force field in case statement.\n");
1249	+	painCave.isFatal = 1;
1250	+	simError();
1251	+	}
1252	+
1253	+	#ifdef IS_MPI
1254	+	strcpy(checkPointMsg, "ForceField creation successful");
1255	+	MPIcheckPoint();
1256	+	#endif // is_mpi
1257	+	}
1258	+
1259	+
1260	+	void SimSetup::compList(void){
1261	+	int i;
1262	+	char* id;
1263	+	LinkedMolStamp* headStamp = new LinkedMolStamp();
1264	+	LinkedMolStamp* currentStamp = NULL;
1265	+	comp_stamps = new MoleculeStamp * [n_components];
1266	+
1267	+	// make an array of molecule stamps that match the components used.
1268	+	// also extract the used stamps out into a separate linked list
1269	+
1270	+	for (i = 0; i < nInfo; i++){
1271	+	info[i].nComponents = n_components;
1272	+	info[i].componentsNmol = components_nmol;
1273	+	info[i].compStamps = comp_stamps;
1274	+	info[i].headStamp = headStamp;
1275	+	}
1276	+
1277	+
1278	+	for (i = 0; i < n_components; i++){
1279	+	id = the_components[i]->getType();
1280	+	comp_stamps[i] = NULL;
1281	+
1282	+	// check to make sure the component isn't already in the list
1283	+
1284	+	comp_stamps[i] = headStamp->match(id);
1285	+	if (comp_stamps[i] == NULL){
1286	+	// extract the component from the list;
1287	+
1288	+	currentStamp = stamps->extractMolStamp(id);
1289	+	if (currentStamp == NULL){
1290	+	sprintf(painCave.errMsg,
1291	+	"SimSetup error: Component \"%s\" was not found in the "
1292	+	"list of declared molecules\n",
1293	+	id);
1294	+	painCave.isFatal = 1;
1295	+	simError();
1296	+	}
1297	+
1298	+	headStamp->add(currentStamp);
1299	+	comp_stamps[i] = headStamp->match(id);
1300	+	}
1301	+	}
1302	+
1303	+	#ifdef IS_MPI
1304	+	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1305	+	MPIcheckPoint();
1306	+	#endif // is_mpi
1307	+	}
1308	+
1309	+	void SimSetup::calcSysValues(void){
1310	+	int i;
1311	+
1312	+	int* molMembershipArray;
1313	+
1314	+	tot_atoms = 0;
1315	+	tot_bonds = 0;
1316	+	tot_bends = 0;
1317	+	tot_torsions = 0;
1318	+	tot_rigid = 0;
1319	+	for (i = 0; i < n_components; i++){
1320	+	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1321	+	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1322	+	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1323	+	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1324	+	tot_rigid += components_nmol[i] * comp_stamps[i]->getNRigidBodies();
1325	+	}
1326	+
1327	+	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1328	+	molMembershipArray = new int[tot_atoms];
1329	+
1330	+	for (i = 0; i < nInfo; i++){
1331	+	info[i].n_atoms = tot_atoms;
1332	+	info[i].n_bonds = tot_bonds;
1333	+	info[i].n_bends = tot_bends;
1334	+	info[i].n_torsions = tot_torsions;
1335	+	info[i].n_SRI = tot_SRI;
1336	+	info[i].n_mol = tot_nmol;
1337	+
1338	+	info[i].molMembershipArray = molMembershipArray;
1339	+	}
1340	+	}
1341	+
1342	+	#ifdef IS_MPI
1343	+
1344	+	void SimSetup::mpiMolDivide(void){
1345	+	int i, j, k;
1346	+	int localMol, allMol;
1347	+	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1348	+	int local_rigid;
1349	+
1350	+	mpiSim = new mpiSimulation(info);
1351	+
1352	+	globalIndex = mpiSim->divideLabor();
1353	+
1354	+	// set up the local variables
1355	+
1356	+	mol2proc = mpiSim->getMolToProcMap();
1357	+	molCompType = mpiSim->getMolComponentType();
1358	+
1359	+	allMol = 0;
1360	+	localMol = 0;
1361	+	local_atoms = 0;
1362	+	local_bonds = 0;
1363	+	local_bends = 0;
1364	+	local_torsions = 0;
1365	+	local_rigid = 0;
1366	+	globalAtomIndex = 0;
1367	+
1368	+	for (i = 0; i < n_components; i++){
1369	+	for (j = 0; j < components_nmol[i]; j++){
1370	+	if (mol2proc[allMol] == worldRank){
1371	+	local_atoms += comp_stamps[i]->getNAtoms();
1372	+	local_bonds += comp_stamps[i]->getNBonds();
1373	+	local_bends += comp_stamps[i]->getNBends();
1374	+	local_torsions += comp_stamps[i]->getNTorsions();
1375	+	local_rigid += comp_stamps[i]->getNRigidBodies();
1376	+	localMol++;
1377	+	}
1378	+	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1379	+	info[0].molMembershipArray[globalAtomIndex] = allMol;
1380	+	globalAtomIndex++;
1381	+	}
1382	+
1383	+	allMol++;
1384	+	}
1385	+	}
1386	+	local_SRI = local_bonds + local_bends + local_torsions;
1387	+
1388	+	info[0].n_atoms = mpiSim->getMyNlocal();
1389	+
1390	+
1391	+	if (local_atoms != info[0].n_atoms){
1392	+	sprintf(painCave.errMsg,
1393	+	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1394	+	"\tlocalAtom (%d) are not equal.\n",
1395	+	info[0].n_atoms, local_atoms);
1396	+	painCave.isFatal = 1;
1397	+	simError();
1398	+	}
1399	+
1400	+	info[0].n_bonds = local_bonds;
1401	+	info[0].n_bends = local_bends;
1402	+	info[0].n_torsions = local_torsions;
1403	+	info[0].n_SRI = local_SRI;
1404	+	info[0].n_mol = localMol;
1405	+
1406	+	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1407	+	MPIcheckPoint();
1408	+	}
1409	+
1410	+	#endif // is_mpi
1411	+
1412	+
1413	+	void SimSetup::makeSysArrays(void){
1414	+
1415	+	#ifndef IS_MPI
1416	+	int k, j;
1417	+	#endif // is_mpi
1418	+	int i, l;
1419	+
1420	+	Atom** the_atoms;
1421	+	Molecule* the_molecules;
1422	+
1423	+	for (l = 0; l < nInfo; l++){
1424	+	// create the atom and short range interaction arrays
1425	+
1426	+	the_atoms = new Atom * [info[l].n_atoms];
1427	+	the_molecules = new Molecule[info[l].n_mol];
1428	+	int molIndex;
1429	+
1430	+	// initialize the molecule's stampID's
1431	+
1432	+	#ifdef IS_MPI
1433	+
1434	+
1435	+	molIndex = 0;
1436	+	for (i = 0; i < mpiSim->getTotNmol(); i++){
1437	+	if (mol2proc[i] == worldRank){
1438	+	the_molecules[molIndex].setStampID(molCompType[i]);
1439	+	the_molecules[molIndex].setMyIndex(molIndex);
1440	+	the_molecules[molIndex].setGlobalIndex(i);
1441	+	molIndex++;
1442	+	}
1443	+	}
1444	+
1445	+	#else // is_mpi
1446	+
1447	+	molIndex = 0;
1448	+	globalAtomIndex = 0;
1449	+	for (i = 0; i < n_components; i++){
1450	+	for (j = 0; j < components_nmol[i]; j++){
1451	+	the_molecules[molIndex].setStampID(i);
1452	+	the_molecules[molIndex].setMyIndex(molIndex);
1453	+	the_molecules[molIndex].setGlobalIndex(molIndex);
1454	+	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1455	+	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1456	+	globalAtomIndex++;
1457	+	}
1458	+	molIndex++;
1459	+	}
1460	+	}
1461	+
1462	+
1463	+	#endif // is_mpi
1464	+
1465	+	info[l].globalExcludes = new int;
1466	+	info[l].globalExcludes[0] = 0;
1467	+
1468	+	// set the arrays into the SimInfo object
1469	+
1470	+	info[l].atoms = the_atoms;
1471	+	info[l].molecules = the_molecules;
1472	+	info[l].nGlobalExcludes = 0;
1473	+
1474	+	the_ff->setSimInfo(info);
1475	+	}
1476	+	}
1477	+
1478	+	void SimSetup::makeIntegrator(void){
1479	+	int k;
1480	+
1481	+	NVE<RealIntegrator>* myNVE = NULL;
1482	+	NVT<RealIntegrator>* myNVT = NULL;
1483	+	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1484	+	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1485	+	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1486	+
1487	+	for (k = 0; k < nInfo; k++){
1488	+	switch (ensembleCase){
1489	+	case NVE_ENS:
1490	+	if (globals->haveZconstraints()){
1491	+	setupZConstraint(info[k]);
1492	+	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1493	+	}
1494	+	else{
1495	+	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1496	+	}
1497	+
1498	+	info->the_integrator = myNVE;
1499	+	break;
1500	+
1501	+	case NVT_ENS:
1502	+	if (globals->haveZconstraints()){
1503	+	setupZConstraint(info[k]);
1504	+	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1505	+	}
1506	+	else
1507	+	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1508	+
1509	+	myNVT->setTargetTemp(globals->getTargetTemp());
1510	+
1511	+	if (globals->haveTauThermostat())
1512	+	myNVT->setTauThermostat(globals->getTauThermostat());
1513	+	else{
1514	+	sprintf(painCave.errMsg,
1515	+	"SimSetup error: If you use the NVT\n"
1516	+	"\tensemble, you must set tauThermostat.\n");
1517	+	painCave.isFatal = 1;
1518	+	simError();
1519	+	}
1520	+
1521	+	info->the_integrator = myNVT;
1522	+	break;
1523	+
1524	+	case NPTi_ENS:
1525	+	if (globals->haveZconstraints()){
1526	+	setupZConstraint(info[k]);
1527	+	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1528	+	}
1529	+	else
1530	+	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1531	+
1532	+	myNPTi->setTargetTemp(globals->getTargetTemp());
1533	+
1534	+	if (globals->haveTargetPressure())
1535	+	myNPTi->setTargetPressure(globals->getTargetPressure());
1536	+	else{
1537	+	sprintf(painCave.errMsg,
1538	+	"SimSetup error: If you use a constant pressure\n"
1539	+	"\tensemble, you must set targetPressure in the BASS file.\n");
1540	+	painCave.isFatal = 1;
1541	+	simError();
1542	+	}
1543	+
1544	+	if (globals->haveTauThermostat())
1545	+	myNPTi->setTauThermostat(globals->getTauThermostat());
1546	+	else{
1547	+	sprintf(painCave.errMsg,
1548	+	"SimSetup error: If you use an NPT\n"
1549	+	"\tensemble, you must set tauThermostat.\n");
1550	+	painCave.isFatal = 1;
1551	+	simError();
1552	+	}
1553	+
1554	+	if (globals->haveTauBarostat())
1555	+	myNPTi->setTauBarostat(globals->getTauBarostat());
1556	+	else{
1557	+	sprintf(painCave.errMsg,
1558	+	"SimSetup error: If you use an NPT\n"
1559	+	"\tensemble, you must set tauBarostat.\n");
1560	+	painCave.isFatal = 1;
1561	+	simError();
1562	+	}
1563	+
1564	+	info->the_integrator = myNPTi;
1565	+	break;
1566	+
1567	+	case NPTf_ENS:
1568	+	if (globals->haveZconstraints()){
1569	+	setupZConstraint(info[k]);
1570	+	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1571	+	}
1572	+	else
1573	+	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1574	+
1575	+	myNPTf->setTargetTemp(globals->getTargetTemp());
1576	+
1577	+	if (globals->haveTargetPressure())
1578	+	myNPTf->setTargetPressure(globals->getTargetPressure());
1579	+	else{
1580	+	sprintf(painCave.errMsg,
1581	+	"SimSetup error: If you use a constant pressure\n"
1582	+	"\tensemble, you must set targetPressure in the BASS file.\n");
1583	+	painCave.isFatal = 1;
1584	+	simError();
1585	+	}
1586	+
1587	+	if (globals->haveTauThermostat())
1588	+	myNPTf->setTauThermostat(globals->getTauThermostat());
1589	+
1590	+	else{
1591	+	sprintf(painCave.errMsg,
1592	+	"SimSetup error: If you use an NPT\n"
1593	+	"\tensemble, you must set tauThermostat.\n");
1594	+	painCave.isFatal = 1;
1595	+	simError();
1596	+	}
1597	+
1598	+	if (globals->haveTauBarostat())
1599	+	myNPTf->setTauBarostat(globals->getTauBarostat());
1600	+
1601	+	else{
1602	+	sprintf(painCave.errMsg,
1603	+	"SimSetup error: If you use an NPT\n"
1604	+	"\tensemble, you must set tauBarostat.\n");
1605	+	painCave.isFatal = 1;
1606	+	simError();
1607	+	}
1608	+
1609	+	info->the_integrator = myNPTf;
1610	+	break;
1611	+
1612	+	case NPTxyz_ENS:
1613	+	if (globals->haveZconstraints()){
1614	+	setupZConstraint(info[k]);
1615	+	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1616	+	}
1617	+	else
1618	+	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1619	+
1620	+	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1621	+
1622	+	if (globals->haveTargetPressure())
1623	+	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1624	+	else{
1625	+	sprintf(painCave.errMsg,
1626	+	"SimSetup error: If you use a constant pressure\n"
1627	+	"\tensemble, you must set targetPressure in the BASS file.\n");
1628	+	painCave.isFatal = 1;
1629	+	simError();
1630	+	}
1631	+
1632	+	if (globals->haveTauThermostat())
1633	+	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1634	+	else{
1635	+	sprintf(painCave.errMsg,
1636	+	"SimSetup error: If you use an NPT\n"
1637	+	"\tensemble, you must set tauThermostat.\n");
1638	+	painCave.isFatal = 1;
1639	+	simError();
1640	+	}
1641	+
1642	+	if (globals->haveTauBarostat())
1643	+	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1644	+	else{
1645	+	sprintf(painCave.errMsg,
1646	+	"SimSetup error: If you use an NPT\n"
1647	+	"\tensemble, you must set tauBarostat.\n");
1648	+	painCave.isFatal = 1;
1649	+	simError();
1650	+	}
1651	+
1652	+	info->the_integrator = myNPTxyz;
1653	+	break;
1654	+
1655	+	default:
1656	+	sprintf(painCave.errMsg,
1657	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1658	+	painCave.isFatal = 1;
1659	+	simError();
1660	+	}
1661		}
1662		}
1663	+
1664	+	void SimSetup::initFortran(void){
1665	+	info[0].refreshSim();
1666	+
1667	+	if (!strcmp(info[0].mixingRule, "standard")){
1668	+	the_ff->initForceField(LB_MIXING_RULE);
1669	+	}
1670	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1671	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1672	+	}
1673	+	else{
1674	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1675	+	info[0].mixingRule);
1676	+	painCave.isFatal = 1;
1677	+	simError();
1678	+	}
1679	+
1680	+
1681	+	#ifdef IS_MPI
1682	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1683	+	MPIcheckPoint();
1684	+	#endif // is_mpi
1685	+	}
1686	+
1687	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1688	+	int nZConstraints;
1689	+	ZconStamp** zconStamp;
1690	+
1691	+	if (globals->haveZconstraintTime()){
1692	+	//add sample time of z-constraint  into SimInfo's property list
1693	+	DoubleData* zconsTimeProp = new DoubleData();
1694	+	zconsTimeProp->setID(ZCONSTIME_ID);
1695	+	zconsTimeProp->setData(globals->getZconsTime());
1696	+	theInfo.addProperty(zconsTimeProp);
1697	+	}
1698	+	else{
1699	+	sprintf(painCave.errMsg,
1700	+	"ZConstraint error: If you use a ZConstraint,\n"
1701	+	"\tyou must set zconsTime.\n");
1702	+	painCave.isFatal = 1;
1703	+	simError();
1704	+	}
1705	+
1706	+	//push zconsTol into siminfo, if user does not specify
1707	+	//value for zconsTol, a default value will be used
1708	+	DoubleData* zconsTol = new DoubleData();
1709	+	zconsTol->setID(ZCONSTOL_ID);
1710	+	if (globals->haveZconsTol()){
1711	+	zconsTol->setData(globals->getZconsTol());
1712	+	}
1713	+	else{
1714	+	double defaultZConsTol = 0.01;
1715	+	sprintf(painCave.errMsg,
1716	+	"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1717	+	"\tOOPSE will use a default value of %f.\n"
1718	+	"\tTo set the tolerance, use the zconsTol variable.\n",
1719	+	defaultZConsTol);
1720	+	painCave.isFatal = 0;
1721	+	simError();
1722	+
1723	+	zconsTol->setData(defaultZConsTol);
1724	+	}
1725	+	theInfo.addProperty(zconsTol);
1726	+
1727	+	//set Force Subtraction Policy
1728	+	StringData* zconsForcePolicy = new StringData();
1729	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1730	+
1731	+	if (globals->haveZconsForcePolicy()){
1732	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1733	+	}
1734	+	else{
1735	+	sprintf(painCave.errMsg,
1736	+	"ZConstraint Warning: No force subtraction policy was set.\n"
1737	+	"\tOOPSE will use PolicyByMass.\n"
1738	+	"\tTo set the policy, use the zconsForcePolicy variable.\n");
1739	+	painCave.isFatal = 0;
1740	+	simError();
1741	+	zconsForcePolicy->setData("BYMASS");
1742	+	}
1743	+
1744	+	theInfo.addProperty(zconsForcePolicy);
1745	+
1746	+	//set zcons gap
1747	+	DoubleData* zconsGap = new DoubleData();
1748	+	zconsGap->setID(ZCONSGAP_ID);
1749	+
1750	+	if (globals->haveZConsGap()){
1751	+	zconsGap->setData(globals->getZconsGap());
1752	+	theInfo.addProperty(zconsGap);
1753	+	}
1754	+
1755	+	//set zcons fixtime
1756	+	DoubleData* zconsFixtime = new DoubleData();
1757	+	zconsFixtime->setID(ZCONSFIXTIME_ID);
1758	+
1759	+	if (globals->haveZConsFixTime()){
1760	+	zconsFixtime->setData(globals->getZconsFixtime());
1761	+	theInfo.addProperty(zconsFixtime);
1762	+	}
1763	+
1764	+	//set zconsUsingSMD
1765	+	IntData* zconsUsingSMD = new IntData();
1766	+	zconsUsingSMD->setID(ZCONSUSINGSMD_ID);
1767	+
1768	+	if (globals->haveZConsUsingSMD()){
1769	+	zconsUsingSMD->setData(globals->getZconsUsingSMD());
1770	+	theInfo.addProperty(zconsUsingSMD);
1771	+	}
1772	+
1773	+	//Determine the name of ouput file and add it into SimInfo's property list
1774	+	//Be careful, do not use inFileName, since it is a pointer which
1775	+	//point to a string at master node, and slave nodes do not contain that string
1776	+
1777	+	string zconsOutput(theInfo.finalName);
1778	+
1779	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1780	+
1781	+	StringData* zconsFilename = new StringData();
1782	+	zconsFilename->setID(ZCONSFILENAME_ID);
1783	+	zconsFilename->setData(zconsOutput);
1784	+
1785	+	theInfo.addProperty(zconsFilename);
1786	+
1787	+	//setup index, pos and other parameters of z-constraint molecules
1788	+	nZConstraints = globals->getNzConstraints();
1789	+	theInfo.nZconstraints = nZConstraints;
1790	+
1791	+	zconStamp = globals->getZconStamp();
1792	+	ZConsParaItem tempParaItem;
1793	+
1794	+	ZConsParaData* zconsParaData = new ZConsParaData();
1795	+	zconsParaData->setID(ZCONSPARADATA_ID);
1796	+
1797	+	for (int i = 0; i < nZConstraints; i++){
1798	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1799	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1800	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1801	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1802	+	tempParaItem.havingCantVel = zconStamp[i]->haveCantVel();
1803	+	tempParaItem.cantVel = zconStamp[i]->getCantVel();
1804	+	zconsParaData->addItem(tempParaItem);
1805	+	}
1806	+
1807	+	//check the uniqueness of index
1808	+	if(!zconsParaData->isIndexUnique()){
1809	+	sprintf(painCave.errMsg,
1810	+	"ZConstraint Error: molIndex is not unique!\n");
1811	+	painCave.isFatal = 1;
1812	+	simError();
1813	+	}
1814	+
1815	+	//sort the parameters by index of molecules
1816	+	zconsParaData->sortByIndex();
1817	+
1818	+	//push data into siminfo, therefore, we can retrieve later
1819	+	theInfo.addProperty(zconsParaData);
1820	+	}
1821	+
1822	+	void SimSetup::makeMinimizer(){
1823	+
1824	+	OOPSEMinimizer* myOOPSEMinimizer;
1825	+	MinimizerParameterSet* param;
1826	+	char minimizerName[100];
1827	+
1828	+	for (int i = 0; i < nInfo; i++){
1829	+
1830	+	//prepare parameter set for minimizer
1831	+	param = new MinimizerParameterSet();
1832	+	param->setDefaultParameter();
1833	+
1834	+	if (globals->haveMinimizer()){
1835	+	param->setFTol(globals->getMinFTol());
1836	+	}
1837	+
1838	+	if (globals->haveMinGTol()){
1839	+	param->setGTol(globals->getMinGTol());
1840	+	}
1841	+
1842	+	if (globals->haveMinMaxIter()){
1843	+	param->setMaxIteration(globals->getMinMaxIter());
1844	+	}
1845	+
1846	+	if (globals->haveMinWriteFrq()){
1847	+	param->setMaxIteration(globals->getMinMaxIter());
1848	+	}
1849	+
1850	+	if (globals->haveMinWriteFrq()){
1851	+	param->setWriteFrq(globals->getMinWriteFrq());
1852	+	}
1853	+
1854	+	if (globals->haveMinStepSize()){
1855	+	param->setStepSize(globals->getMinStepSize());
1856	+	}
1857	+
1858	+	if (globals->haveMinLSMaxIter()){
1859	+	param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
1860	+	}
1861	+
1862	+	if (globals->haveMinLSTol()){
1863	+	param->setLineSearchTol(globals->getMinLSTol());
1864	+	}
1865	+
1866	+	strcpy(minimizerName, globals->getMinimizer());
1867	+
1868	+	if (!strcasecmp(minimizerName, "CG")){
1869	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
1870	+	}
1871	+	else if (!strcasecmp(minimizerName, "SD")){
1872	+	//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param);
1873	+	myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param);
1874	+	}
1875	+	else{
1876	+	sprintf(painCave.errMsg,
1877	+	"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n");
1878	+	painCave.isFatal = 0;
1879	+	simError();
1880	+
1881	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
1882	+	}
1883	+	info[i].the_integrator = myOOPSEMinimizer;
1884	+
1885	+	//store the minimizer into simInfo
1886	+	info[i].the_minimizer = myOOPSEMinimizer;
1887	+	info[i].has_minimizer = true;
1888	+	}
1889	+
1890	+	}

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