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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 407 by mmeineke, Wed Mar 26 20:22:02 2003 UTC vs.
Revision 1032 by tim, Fri Feb 6 19:05:07 2004 UTC

#	Line 1 | Line 1
1	<	#include <cstdlib>
1	>	#include <algorithm>
2	>	#include <stdlib.h>
3		#include <iostream>
4	<	#include <cmath>
5	<
4	>	#include <math.h>
5	>	#include <string>
6	>	#include <sprng.h>
7		#include "SimSetup.hpp"
8	+	#include "ReadWrite.hpp"
9		#include "parse_me.h"
10		#include "Integrator.hpp"
11		#include "simError.h"
12	+	#include "ConjugateMinimizer.hpp"
13
14		#ifdef IS_MPI
15		#include "mpiBASS.h"
16		#include "mpiSimulation.hpp"
17		#endif
18
19	+	// some defines for ensemble and Forcefield  cases
20	+
21	+	#define NVE_ENS        0
22	+	#define NVT_ENS        1
23	+	#define NPTi_ENS       2
24	+	#define NPTf_ENS       3
25	+	#define NPTxyz_ENS     4
26	+
27	+
28	+	#define FF_DUFF  0
29	+	#define FF_LJ    1
30	+	#define FF_EAM   2
31	+	#define FF_H2O 3
32	+
33	+	using namespace std;
34	+
35	+	/**
36	+	* Check whether dividend is divisble by divisor or not
37	+	*/
38	+	bool isDivisible(double dividend, double divisor){
39	+	double tolerance = 0.000001;
40	+	double quotient;
41	+	double diff;
42	+	int intQuotient;
43	+
44	+	quotient = dividend / divisor;
45	+
46	+	if (quotient < 0)
47	+	quotient = -quotient;
48	+
49	+	intQuotient = int (quotient + tolerance);
50	+
51	+	diff = fabs(fabs(dividend) - intQuotient  * fabs(divisor));
52	+
53	+	if (diff <= tolerance)
54	+	return true;
55	+	else
56	+	return false;
57	+	}
58	+
59		SimSetup::SimSetup(){
60	+
61	+	initSuspend = false;
62	+	isInfoArray = 0;
63	+	nInfo = 1;
64	+
65		stamps = new MakeStamps();
66		globals = new Globals();
67	<
67	>
68	>
69		#ifdef IS_MPI
70	<	strcpy( checkPointMsg, "SimSetup creation successful" );
70	>	strcpy(checkPointMsg, "SimSetup creation successful");
71		MPIcheckPoint();
72		#endif // IS_MPI
73		}
#	Line 27 | Line 77 | void SimSetup::parseFile( char* fileName ){
77		delete globals;
78		}
79
80	<	void SimSetup::parseFile( char* fileName ){
80	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
81	>	info = the_info;
82	>	nInfo = theNinfo;
83	>	isInfoArray = 1;
84	>	initSuspend = true;
85	>	}
86
87	+
88	+	void SimSetup::parseFile(char* fileName){
89		#ifdef IS_MPI
90	<	if( worldRank == 0 ){
90	>	if (worldRank == 0){
91		#endif // is_mpi
92	<
92	>
93		inFileName = fileName;
94	<	set_interface_stamps( stamps, globals );
95	<
94	>	set_interface_stamps(stamps, globals);
95	>
96		#ifdef IS_MPI
97		mpiEventInit();
98		#endif
99
100	<	yacc_BASS( fileName );
100	>	yacc_BASS(fileName);
101
102		#ifdef IS_MPI
103		throwMPIEvent(NULL);
104		}
105	<	else receiveParse();
105	>	else{
106	>	receiveParse();
107	>	}
108		#endif
109
110		}
111
112		#ifdef IS_MPI
113		void SimSetup::receiveParse(void){
114	<
115	<	set_interface_stamps( stamps, globals );
116	<	mpiEventInit();
117	<	MPIcheckPoint();
59	<	mpiEventLoop();
60	<
114	>	set_interface_stamps(stamps, globals);
115	>	mpiEventInit();
116	>	MPIcheckPoint();
117	>	mpiEventLoop();
118		}
119
120		#endif // is_mpi
121
122	<	void SimSetup::createSim( void ){
122	>	void SimSetup::createSim(void){
123
124	<	MakeStamps *the_stamps;
68	<	Globals* the_globals;
69	<	int i, j;
124	>	// gather all of the information from the Bass file
125
126	<	// get the stamps and globals;
72	<	the_stamps = stamps;
73	<	the_globals = globals;
126	>	gatherInfo();
127
128	<	// set the easy ones first
76	<	simnfo->target_temp = the_globals->getTargetTemp();
77	<	simnfo->dt = the_globals->getDt();
78	<	simnfo->run_time = the_globals->getRunTime();
128	>	// creation of complex system objects
129
130	<	// get the ones we know are there, yet still may need some work.
81	<	n_components = the_globals->getNComponents();
82	<	strcpy( force_field, the_globals->getForceField() );
83	<	strcpy( ensemble, the_globals->getEnsemble() );
84	<	strcpy( simnfo->ensemble, ensemble );
130	>	sysObjectsCreation();
131
132	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
87	<	simnfo->usePBC = the_globals->getPBC();
88	<
132	>	// check on the post processing info
133
134	+	finalInfoCheck();
135
136	<	if( !strcmp( force_field, "TraPPE" ) ) the_ff = new TraPPEFF();
92	<	else if( !strcmp( force_field, "DipoleTest" ) ) the_ff = new DipoleTestFF();
93	<	else if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
94	<	else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
95	<	else{
96	<	sprintf( painCave.errMsg,
97	<	"SimSetup Error. Unrecognized force field -> %s\n",
98	<	force_field );
99	<	painCave.isFatal = 1;
100	<	simError();
101	<	}
136	>	// initialize the system coordinates
137
138	<	#ifdef IS_MPI
139	<	strcpy( checkPointMsg, "ForceField creation successful" );
105	<	MPIcheckPoint();
106	<	#endif // is_mpi
138	>	if ( !initSuspend ){
139	>	initSystemCoords();
140
141	<
141	>	if( !(globals->getUseInitTime()) )
142	>	info[0].currentTime = 0.0;
143	>	}
144
145	<	// get the components and calculate the tot_nMol and indvidual n_mol
111	<	the_components = the_globals->getComponents();
112	<	components_nmol = new int[n_components];
113	<	comp_stamps = new MoleculeStamp*[n_components];
145	>	// make the output filenames
146
147	<	if( !the_globals->haveNMol() ){
116	<	// we don't have the total number of molecules, so we assume it is
117	<	// given in each component
147	>	makeOutNames();
148
149	<	tot_nmol = 0;
150	<	for( i=0; i<n_components; i++ ){
151	<
152	<	if( !the_components[i]->haveNMol() ){
153	<	// we have a problem
154	<	sprintf( painCave.errMsg,
155	<	"SimSetup Error. No global NMol or component NMol"
126	<	" given. Cannot calculate the number of atoms.\n" );
127	<	painCave.isFatal = 1;
128	<	simError();
129	<	}
130	<
131	<	tot_nmol += the_components[i]->getNMol();
132	<	components_nmol[i] = the_components[i]->getNMol();
133	<	}
134	<	}
135	<	else{
136	<	sprintf( painCave.errMsg,
137	<	"SimSetup error.\n"
138	<	"\tSorry, the ability to specify total"
139	<	" nMols and then give molfractions in the components\n"
140	<	"\tis not currently supported."
141	<	" Please give nMol in the components.\n" );
142	<	painCave.isFatal = 1;
143	<	simError();
144	<
145	<
146	<	//     tot_nmol = the_globals->getNMol();
147	<
148	<	//   //we have the total number of molecules, now we check for molfractions
149	<	//     for( i=0; i<n_components; i++ ){
150	<
151	<	//       if( !the_components[i]->haveMolFraction() ){
152	<
153	<	//  if( !the_components[i]->haveNMol() ){
154	<	//    //we have a problem
155	<	//    std::cerr << "SimSetup error. Neither molFraction nor "
156	<	//              << " nMol was given in component
157	<
158	<	}
159	<
149	>	if (globals->haveMinimizer())
150	>	// make minimizer
151	>	makeMinimizer();
152	>	else
153	>	// make the integrator
154	>	makeIntegrator();
155	>
156		#ifdef IS_MPI
157	<	strcpy( checkPointMsg, "Have the number of components" );
158	<	MPIcheckPoint();
163	<	#endif // is_mpi
157	>	mpiSim->mpiRefresh();
158	>	#endif
159
160	<	// make an array of molecule stamps that match the components used.
166	<	// also extract the used stamps out into a separate linked list
160	>	// initialize the Fortran
161
162	<	simnfo->nComponents = n_components;
163	<	simnfo->componentsNmol = components_nmol;
170	<	simnfo->compStamps = comp_stamps;
171	<	simnfo->headStamp = new LinkedMolStamp();
172	<
173	<	char* id;
174	<	LinkedMolStamp* headStamp = simnfo->headStamp;
175	<	LinkedMolStamp* currentStamp = NULL;
176	<	for( i=0; i<n_components; i++ ){
162	>	initFortran();
163	>	}
164
178	–	id = the_components[i]->getType();
179	–	comp_stamps[i] = NULL;
180	–
181	–	// check to make sure the component isn't already in the list
165
166	<	comp_stamps[i] = headStamp->match( id );
167	<	if( comp_stamps[i] == NULL ){
168	<
169	<	// extract the component from the list;
170	<
171	<	currentStamp = the_stamps->extractMolStamp( id );
172	<	if( currentStamp == NULL ){
173	<	sprintf( painCave.errMsg,
174	<	"SimSetup error: Component \"%s\" was not found in the "
175	<	"list of declared molecules\n",
176	<	id );
194	<	painCave.isFatal = 1;
195	<	simError();
196	<	}
197	<
198	<	headStamp->add( currentStamp );
199	<	comp_stamps[i] = headStamp->match( id );
200	<	}
201	<	}
166	>	void SimSetup::makeMolecules(void){
167	>	int k;
168	>	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
169	>	molInit molInfo;
170	>	DirectionalAtom* dAtom;
171	>	LinkedAssign* extras;
172	>	LinkedAssign* current_extra;
173	>	AtomStamp* currentAtom;
174	>	BondStamp* currentBond;
175	>	BendStamp* currentBend;
176	>	TorsionStamp* currentTorsion;
177
178	<	#ifdef IS_MPI
179	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
180	<	MPIcheckPoint();
206	<	#endif // is_mpi
207	<
178	>	bond_pair* theBonds;
179	>	bend_set* theBends;
180	>	torsion_set* theTorsions;
181
182	+	//init the forceField paramters
183
184	+	the_ff->readParams();
185
211	–	// caclulate the number of atoms, bonds, bends and torsions
186
187	<	tot_atoms = 0;
214	<	tot_bonds = 0;
215	<	tot_bends = 0;
216	<	tot_torsions = 0;
217	<	for( i=0; i<n_components; i++ ){
218	<
219	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
220	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
221	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
222	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
223	<	}
187	>	// init the atoms
188
189	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
189	>	double phi, theta, psi;
190	>	double sux, suy, suz;
191	>	double Axx, Axy, Axz, Ayx, Ayy, Ayz, Azx, Azy, Azz;
192	>	double ux, uy, uz, u, uSqr;
193
194	<	simnfo->n_atoms = tot_atoms;
195	<	simnfo->n_bonds = tot_bonds;
229	<	simnfo->n_bends = tot_bends;
230	<	simnfo->n_torsions = tot_torsions;
231	<	simnfo->n_SRI = tot_SRI;
232	<	simnfo->n_mol = tot_nmol;
233	<
234	<
235	<	#ifdef IS_MPI
236	<
237	<	// divide the molecules among processors here.
238	<
239	<	mpiSim = new mpiSimulation( simnfo );
240	<
241	<
242	<
243	<	globalIndex = mpiSim->divideLabor();
194	>	for (k = 0; k < nInfo; k++){
195	>	the_ff->setSimInfo(&(info[k]));
196
197	+	atomOffset = 0;
198	+	excludeOffset = 0;
199	+	for (i = 0; i < info[k].n_mol; i++){
200	+	stampID = info[k].molecules[i].getStampID();
201
202	+	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
203	+	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
204	+	molInfo.nBends = comp_stamps[stampID]->getNBends();
205	+	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
206	+	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
207
208	<	// set up the local variables
209	<
210	<	int localMol, allMol;
211	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
212	<
252	<	allMol = 0;
253	<	localMol = 0;
254	<	local_atoms = 0;
255	<	local_bonds = 0;
256	<	local_bends = 0;
257	<	local_torsions = 0;
258	<	for( i=0; i<n_components; i++ ){
208	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
209	>	molInfo.myExcludes = &(info[k].excludes[excludeOffset]);
210	>	molInfo.myBonds = new Bond * [molInfo.nBonds];
211	>	molInfo.myBends = new Bend * [molInfo.nBends];
212	>	molInfo.myTorsions = new Torsion * [molInfo.nTorsions];
213
214	<	for( j=0; j<components_nmol[i]; j++ ){
215	<
216	<	if( mpiSim->getMyMolStart() <= allMol &&
263	<	allMol <= mpiSim->getMyMolEnd() ){
264	<
265	<	local_atoms +=    comp_stamps[i]->getNAtoms();
266	<	local_bonds +=    comp_stamps[i]->getNBonds();
267	<	local_bends +=    comp_stamps[i]->getNBends();
268	<	local_torsions += comp_stamps[i]->getNTorsions();
269	<	localMol++;
270	<	}
271	<	allMol++;
272	<	}
273	<	}
274	<	local_SRI = local_bonds + local_bends + local_torsions;
275	<
214	>	theBonds = new bond_pair[molInfo.nBonds];
215	>	theBends = new bend_set[molInfo.nBends];
216	>	theTorsions = new torsion_set[molInfo.nTorsions];
217
218	<	simnfo->n_atoms = mpiSim->getMyNlocal();
278	<
279	<	if( local_atoms != simnfo->n_atoms ){
280	<	sprintf( painCave.errMsg,
281	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
282	<	" localAtom (%d) are note equal.\n",
283	<	simnfo->n_atoms,
284	<	local_atoms );
285	<	painCave.isFatal = 1;
286	<	simError();
287	<	}
218	>	// make the Atoms
219
220	<	simnfo->n_bonds = local_bonds;
221	<	simnfo->n_bends = local_bends;
222	<	simnfo->n_torsions = local_torsions;
223	<	simnfo->n_SRI = local_SRI;
224	<	simnfo->n_mol = localMol;
220	>	for (j = 0; j < molInfo.nAtoms; j++){
221	>	currentAtom = comp_stamps[stampID]->getAtom(j);
222	>	if (currentAtom->haveOrientation()){
223	>	dAtom = new DirectionalAtom((j + atomOffset),
224	>	info[k].getConfiguration());
225	>	info[k].n_oriented++;
226	>	molInfo.myAtoms[j] = dAtom;
227
228	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
229	<	MPIcheckPoint();
230	<
298	<
299	<	#endif // is_mpi
300	<
228	>	// Directional Atoms have standard unit vectors which are oriented
229	>	// in space using the three Euler angles.  We assume the standard
230	>	// unit vector was originally along the z axis below.
231
232	<	// create the atom and short range interaction arrays
232	>	phi = currentAtom->getEulerPhi() * M_PI / 180.0;
233	>	theta = currentAtom->getEulerTheta() * M_PI / 180.0;
234	>	psi = currentAtom->getEulerPsi()* M_PI / 180.0;
235	>
236	>	Axx = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi));
237	>	Axy = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi));
238	>	Axz = sin(theta) * sin(psi);
239	>
240	>	Ayx = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi));
241	>	Ayy = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi));
242	>	Ayz = sin(theta) * cos(psi);
243	>
244	>	Azx = sin(phi) * sin(theta);
245	>	Azy = -cos(phi) * sin(theta);
246	>	Azz = cos(theta);
247
248	<	Atom::createArrays(simnfo->n_atoms);
249	<	the_atoms = new Atom*[simnfo->n_atoms];
250	<	the_molecules = new Molecule[simnfo->n_mol];
248	>	sux = 0.0;
249	>	suy = 0.0;
250	>	suz = 1.0;
251
252	+	ux = (Axx * sux) + (Ayx * suy) + (Azx * suz);
253	+	uy = (Axy * sux) + (Ayy * suy) + (Azy * suz);
254	+	uz = (Axz * sux) + (Ayz * suy) + (Azz * suz);
255
256	<	if( simnfo->n_SRI ){
310	<	the_sris = new SRI*[simnfo->n_SRI];
311	<	the_excludes = new int[2 * simnfo->n_SRI];
312	<	simnfo->globalExcludes = new int;
313	<	simnfo->n_exclude = tot_SRI;
314	<	}
315	<	else{
316	<
317	<	the_excludes = new int[2];
318	<	the_excludes[0] = 0;
319	<	the_excludes[1] = 0;
320	<	simnfo->globalExcludes = new int;
321	<	simnfo->globalExcludes[0] = 0;
256	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
257
258	<	simnfo->n_exclude = 1;
259	<	}
258	>	u = sqrt(uSqr);
259	>	ux = ux / u;
260	>	uy = uy / u;
261	>	uz = uz / u;
262
263	<	// set the arrays into the SimInfo object
263	>	dAtom->setSUx(ux);
264	>	dAtom->setSUy(uy);
265	>	dAtom->setSUz(uz);
266	>	}
267	>	else{
268	>	molInfo.myAtoms[j] = new GeneralAtom((j + atomOffset),
269	>	info[k].getConfiguration());
270	>	}
271	>	molInfo.myAtoms[j]->setType(currentAtom->getType());
272
273	<	simnfo->atoms = the_atoms;
329	<	simnfo->sr_interactions = the_sris;
330	<	simnfo->nGlobalExcludes = 0;
331	<	simnfo->excludes = the_excludes;
273	>	#ifdef IS_MPI
274
275	+	molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
276
277	<	// get some of the tricky things that may still be in the globals
277	>	#endif // is_mpi
278	>	}
279
280	<
281	<	if( the_globals->haveBox() ){
282	<	simnfo->box_x = the_globals->getBox();
283	<	simnfo->box_y = the_globals->getBox();
284	<	simnfo->box_z = the_globals->getBox();
341	<	}
342	<	else if( the_globals->haveDensity() ){
280	>	// make the bonds
281	>	for (j = 0; j < molInfo.nBonds; j++){
282	>	currentBond = comp_stamps[stampID]->getBond(j);
283	>	theBonds[j].a = currentBond->getA() + atomOffset;
284	>	theBonds[j].b = currentBond->getB() + atomOffset;
285
286	<	double vol;
287	<	vol = (double)tot_nmol / the_globals->getDensity();
346	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
347	<	simnfo->box_y = simnfo->box_x;
348	<	simnfo->box_z = simnfo->box_x;
349	<	}
350	<	else{
351	<	if( !the_globals->haveBoxX() ){
352	<	sprintf( painCave.errMsg,
353	<	"SimSetup error, no periodic BoxX size given.\n" );
354	<	painCave.isFatal = 1;
355	<	simError();
356	<	}
357	<	simnfo->box_x = the_globals->getBoxX();
286	>	exI = theBonds[j].a;
287	>	exJ = theBonds[j].b;
288
289	<	if( !the_globals->haveBoxY() ){
290	<	sprintf( painCave.errMsg,
291	<	"SimSetup error, no periodic BoxY size given.\n" );
292	<	painCave.isFatal = 1;
293	<	simError();
294	<	}
295	<	simnfo->box_y = the_globals->getBoxY();
289	>	// exclude_I must always be the smaller of the pair
290	>	if (exI > exJ){
291	>	tempEx = exI;
292	>	exI = exJ;
293	>	exJ = tempEx;
294	>	}
295	>	#ifdef IS_MPI
296	>	tempEx = exI;
297	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
298	>	tempEx = exJ;
299	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
300
301	<	if( !the_globals->haveBoxZ() ){
302	<	sprintf( painCave.errMsg,
369	<	"SimSetup error, no periodic BoxZ size given.\n" );
370	<	painCave.isFatal = 1;
371	<	simError();
372	<	}
373	<	simnfo->box_z = the_globals->getBoxZ();
374	<	}
301	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
302	>	#else  // isn't MPI
303
304	<	#ifdef IS_MPI
305	<	strcpy( checkPointMsg, "Box size set up" );
306	<	MPIcheckPoint();
307	<	#endif // is_mpi
304	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
305	>	#endif  //is_mpi
306	>	}
307	>	excludeOffset += molInfo.nBonds;
308
309	+	//make the bends
310	+	for (j = 0; j < molInfo.nBends; j++){
311	+	currentBend = comp_stamps[stampID]->getBend(j);
312	+	theBends[j].a = currentBend->getA() + atomOffset;
313	+	theBends[j].b = currentBend->getB() + atomOffset;
314	+	theBends[j].c = currentBend->getC() + atomOffset;
315
316	<	// initialize the arrays
316	>	if (currentBend->haveExtras()){
317	>	extras = currentBend->getExtras();
318	>	current_extra = extras;
319
320	<	the_ff->setSimInfo( simnfo );
320	>	while (current_extra != NULL){
321	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
322	>	switch (current_extra->getType()){
323	>	case 0:
324	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
325	>	theBends[j].isGhost = 1;
326	>	break;
327
328	<	makeAtoms();
329	<	simnfo->identArray = new int[simnfo->n_atoms];
330	<	for(i=0; i<simnfo->n_atoms; i++){
331	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
332	<	}
333	<
334	<	if( tot_bonds ){
335	<	makeBonds();
336	<	}
328	>	case 1:
329	>	theBends[j].ghost = (int) current_extra->getDouble() +
330	>	atomOffset;
331	>	theBends[j].isGhost = 1;
332	>	break;
333	>
334	>	default:
335	>	sprintf(painCave.errMsg,
336	>	"SimSetup Error: ghostVectorSource was neither a "
337	>	"double nor an int.\n"
338	>	"-->Bend[%d] in %s\n",
339	>	j, comp_stamps[stampID]->getID());
340	>	painCave.isFatal = 1;
341	>	simError();
342	>	}
343	>	}
344	>	else{
345	>	sprintf(painCave.errMsg,
346	>	"SimSetup Error: unhandled bend assignment:\n"
347	>	"    -->%s in Bend[%d] in %s\n",
348	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
349	>	painCave.isFatal = 1;
350	>	simError();
351	>	}
352	>
353	>	current_extra = current_extra->getNext();
354	>	}
355	>	}
356
357	<	if( tot_bends ){
358	<	makeBends();
359	<	}
357	>	if (!theBends[j].isGhost){
358	>	exI = theBends[j].a;
359	>	exJ = theBends[j].c;
360	>	}
361	>	else{
362	>	exI = theBends[j].a;
363	>	exJ = theBends[j].b;
364	>	}
365
366	<	if( tot_torsions ){
367	<	makeTorsions();
368	<	}
366	>	// exclude_I must always be the smaller of the pair
367	>	if (exI > exJ){
368	>	tempEx = exI;
369	>	exI = exJ;
370	>	exJ = tempEx;
371	>	}
372	>	#ifdef IS_MPI
373	>	tempEx = exI;
374	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
375	>	tempEx = exJ;
376	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
377
378	+	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
379	+	#else  // isn't MPI
380	+	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
381	+	#endif  //is_mpi
382	+	}
383	+	excludeOffset += molInfo.nBends;
384
385	<	if (the_globals->getUseRF() ) {
386	<	simnfo->useReactionField = 1;
387	<
388	<	if( !the_globals->haveECR() ){
389	<	sprintf( painCave.errMsg,
390	<	"SimSetup Warning: using default value of 1/2 the smallest "
411	<	"box length for the electrostaticCutoffRadius.\n"
412	<	"I hope you have a very fast processor!\n");
413	<	painCave.isFatal = 0;
414	<	simError();
415	<	double smallest;
416	<	smallest = simnfo->box_x;
417	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
418	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
419	<	simnfo->ecr = 0.5 * smallest;
420	<	} else {
421	<	simnfo->ecr        = the_globals->getECR();
422	<	}
385	>	for (j = 0; j < molInfo.nTorsions; j++){
386	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
387	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
388	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
389	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
390	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
391
392	<	if( !the_globals->haveEST() ){
393	<	sprintf( painCave.errMsg,
426	<	"SimSetup Warning: using default value of 0.05 * the "
427	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
428	<	);
429	<	painCave.isFatal = 0;
430	<	simError();
431	<	simnfo->est = 0.05 * simnfo->ecr;
432	<	} else {
433	<	simnfo->est        = the_globals->getEST();
434	<	}
435	<
436	<	if(!the_globals->haveDielectric() ){
437	<	sprintf( painCave.errMsg,
438	<	"SimSetup Error: You are trying to use Reaction Field without"
439	<	"setting a dielectric constant!\n"
440	<	);
441	<	painCave.isFatal = 1;
442	<	simError();
443	<	}
444	<	simnfo->dielectric = the_globals->getDielectric();
445	<	} else {
446	<	if (simnfo->n_dipoles) {
447	<
448	<	if( !the_globals->haveECR() ){
449	<	sprintf( painCave.errMsg,
450	<	"SimSetup Warning: using default value of 1/2 the smallest"
451	<	"box length for the electrostaticCutoffRadius.\n"
452	<	"I hope you have a very fast processor!\n");
453	<	painCave.isFatal = 0;
454	<	simError();
455	<	double smallest;
456	<	smallest = simnfo->box_x;
457	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
458	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
459	<	simnfo->ecr = 0.5 * smallest;
460	<	} else {
461	<	simnfo->ecr        = the_globals->getECR();
462	<	}
463	<
464	<	if( !the_globals->haveEST() ){
465	<	sprintf( painCave.errMsg,
466	<	"SimSetup Warning: using default value of 5% of the"
467	<	"electrostaticCutoffRadius for the "
468	<	"electrostaticSkinThickness\n"
469	<	);
470	<	painCave.isFatal = 0;
471	<	simError();
472	<	simnfo->est = 0.05 * simnfo->ecr;
473	<	} else {
474	<	simnfo->est        = the_globals->getEST();
475	<	}
476	<	}
477	<	}
392	>	exI = theTorsions[j].a;
393	>	exJ = theTorsions[j].d;
394
395	+	// exclude_I must always be the smaller of the pair
396	+	if (exI > exJ){
397	+	tempEx = exI;
398	+	exI = exJ;
399	+	exJ = tempEx;
400	+	}
401		#ifdef IS_MPI
402	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
403	<	MPIcheckPoint();
404	<	#endif // is_mpi
402	>	tempEx = exI;
403	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
404	>	tempEx = exJ;
405	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
406
407	<	if( the_globals->haveInitialConfig() ){
408	<
409	<	InitializeFromFile* fileInit;
410	<	#ifdef IS_MPI // is_mpi
411	<	if( worldRank == 0 ){
412	<	#endif //is_mpi
490	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
491	<	#ifdef IS_MPI
492	<	}else fileInit = new InitializeFromFile( NULL );
493	<	#endif
494	<	fileInit->read_xyz( simnfo ); // default velocities on
407	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
408	>	#else  // isn't MPI
409	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
410	>	#endif  //is_mpi
411	>	}
412	>	excludeOffset += molInfo.nTorsions;
413
496	–	delete fileInit;
497	–	}
498	–	else{
414
415	<	#ifdef IS_MPI
415	>	// send the arrays off to the forceField for init.
416
417	<	// no init from bass
418	<
419	<	sprintf( painCave.errMsg,
420	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
421	<	painCave.isFatal;
507	<	simError();
508	<
509	<	#else
417	>	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
418	>	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
419	>	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
420	>	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
421	>	theTorsions);
422
511	–	initFromBass();
423
424	+	info[k].molecules[i].initialize(molInfo);
425
514	–	#endif
515	–	}
426
427	+	atomOffset += molInfo.nAtoms;
428	+	delete[] theBonds;
429	+	delete[] theBends;
430	+	delete[] theTorsions;
431	+	}
432	+	}
433	+
434		#ifdef IS_MPI
435	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
435	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
436		MPIcheckPoint();
437		#endif // is_mpi
438
439	+	// clean up the forcefield
440
441	<
442	<
443	<
441	>	the_ff->calcRcut();
442	>	the_ff->cleanMe();
443	>	}
444
445	<
446	<	#ifdef IS_MPI
447	<	if( worldRank == 0 ){
448	<	#endif // is_mpi
449	<
450	<	if( the_globals->haveFinalConfig() ){
451	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
445	>	void SimSetup::initFromBass(void){
446	>	int i, j, k;
447	>	int n_cells;
448	>	double cellx, celly, cellz;
449	>	double temp1, temp2, temp3;
450	>	int n_per_extra;
451	>	int n_extra;
452	>	int have_extra, done;
453	>
454	>	double vel[3];
455	>	vel[0] = 0.0;
456	>	vel[1] = 0.0;
457	>	vel[2] = 0.0;
458	>
459	>	temp1 = (double) tot_nmol / 4.0;
460	>	temp2 = pow(temp1, (1.0 / 3.0));
461	>	temp3 = ceil(temp2);
462	>
463	>	have_extra = 0;
464	>	if (temp2 < temp3){
465	>	// we have a non-complete lattice
466	>	have_extra = 1;
467	>
468	>	n_cells = (int) temp3 - 1;
469	>	cellx = info[0].boxL[0] / temp3;
470	>	celly = info[0].boxL[1] / temp3;
471	>	cellz = info[0].boxL[2] / temp3;
472	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
473	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
474	>	n_per_extra = (int) ceil(temp1);
475	>
476	>	if (n_per_extra > 4){
477	>	sprintf(painCave.errMsg,
478	>	"SimSetup error. There has been an error in constructing"
479	>	" the non-complete lattice.\n");
480	>	painCave.isFatal = 1;
481	>	simError();
482		}
483	<	else{
484	<	strcpy( simnfo->finalName, inFileName );
485	<	char* endTest;
486	<	int nameLength = strlen( simnfo->finalName );
487	<	endTest = &(simnfo->finalName[nameLength - 5]);
488	<	if( !strcmp( endTest, ".bass" ) ){
489	<	strcpy( endTest, ".eor" );
490	<	}
491	<	else if( !strcmp( endTest, ".BASS" ) ){
492	<	strcpy( endTest, ".eor" );
493	<	}
494	<	else{
495	<	endTest = &(simnfo->finalName[nameLength - 4]);
496	<	if( !strcmp( endTest, ".bss" ) ){
497	<	strcpy( endTest, ".eor" );
498	<	}
499	<	else if( !strcmp( endTest, ".mdl" ) ){
500	<	strcpy( endTest, ".eor" );
501	<	}
502	<	else{
503	<	strcat( simnfo->finalName, ".eor" );
504	<	}
505	<	}
558	<	}
559	<
560	<	// make the sample and status out names
561	<
562	<	strcpy( simnfo->sampleName, inFileName );
563	<	char* endTest;
564	<	int nameLength = strlen( simnfo->sampleName );
565	<	endTest = &(simnfo->sampleName[nameLength - 5]);
566	<	if( !strcmp( endTest, ".bass" ) ){
567	<	strcpy( endTest, ".dump" );
568	<	}
569	<	else if( !strcmp( endTest, ".BASS" ) ){
570	<	strcpy( endTest, ".dump" );
571	<	}
572	<	else{
573	<	endTest = &(simnfo->sampleName[nameLength - 4]);
574	<	if( !strcmp( endTest, ".bss" ) ){
575	<	strcpy( endTest, ".dump" );
483	>	}
484	>	else{
485	>	n_cells = (int) temp3;
486	>	cellx = info[0].boxL[0] / temp3;
487	>	celly = info[0].boxL[1] / temp3;
488	>	cellz = info[0].boxL[2] / temp3;
489	>	}
490	>
491	>	current_mol = 0;
492	>	current_comp_mol = 0;
493	>	current_comp = 0;
494	>	current_atom_ndx = 0;
495	>
496	>	for (i = 0; i < n_cells ; i++){
497	>	for (j = 0; j < n_cells; j++){
498	>	for (k = 0; k < n_cells; k++){
499	>	makeElement(i * cellx, j * celly, k * cellz);
500	>
501	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
502	>
503	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
504	>
505	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
506		}
577	–	else if( !strcmp( endTest, ".mdl" ) ){
578	–	strcpy( endTest, ".dump" );
579	–	}
580	–	else{
581	–	strcat( simnfo->sampleName, ".dump" );
582	–	}
507		}
508	<
509	<	strcpy( simnfo->statusName, inFileName );
510	<	nameLength = strlen( simnfo->statusName );
511	<	endTest = &(simnfo->statusName[nameLength - 5]);
512	<	if( !strcmp( endTest, ".bass" ) ){
513	<	strcpy( endTest, ".stat" );
514	<	}
515	<	else if( !strcmp( endTest, ".BASS" ) ){
516	<	strcpy( endTest, ".stat" );
517	<	}
518	<	else{
519	<	endTest = &(simnfo->statusName[nameLength - 4]);
520	<	if( !strcmp( endTest, ".bss" ) ){
521	<	strcpy( endTest, ".stat" );
508	>	}
509	>
510	>	if (have_extra){
511	>	done = 0;
512	>
513	>	int start_ndx;
514	>	for (i = 0; i < (n_cells + 1) && !done; i++){
515	>	for (j = 0; j < (n_cells + 1) && !done; j++){
516	>	if (i < n_cells){
517	>	if (j < n_cells){
518	>	start_ndx = n_cells;
519	>	}
520	>	else
521	>	start_ndx = 0;
522	>	}
523	>	else
524	>	start_ndx = 0;
525	>
526	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
527	>	makeElement(i * cellx, j * celly, k * cellz);
528	>	done = (current_mol >= tot_nmol);
529	>
530	>	if (!done && n_per_extra > 1){
531	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
532	>	k * cellz);
533	>	done = (current_mol >= tot_nmol);
534	>	}
535	>
536	>	if (!done && n_per_extra > 2){
537	>	makeElement(i * cellx, j * celly + 0.5 * celly,
538	>	k * cellz + 0.5 * cellz);
539	>	done = (current_mol >= tot_nmol);
540	>	}
541	>
542	>	if (!done && n_per_extra > 3){
543	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
544	>	k * cellz + 0.5 * cellz);
545	>	done = (current_mol >= tot_nmol);
546	>	}
547	>	}
548		}
599	–	else if( !strcmp( endTest, ".mdl" ) ){
600	–	strcpy( endTest, ".stat" );
601	–	}
602	–	else{
603	–	strcat( simnfo->statusName, ".stat" );
604	–	}
549		}
606	–
607	–	#ifdef IS_MPI
550		}
609	–	#endif // is_mpi
610	–
611	–	// set the status, sample, and themal kick times
612	–
613	–	if( the_globals->haveSampleTime() ){
614	–	simnfo->sampleTime = the_globals->getSampleTime();
615	–	simnfo->statusTime = simnfo->sampleTime;
616	–	simnfo->thermalTime = simnfo->sampleTime;
617	–	}
618	–	else{
619	–	simnfo->sampleTime = the_globals->getRunTime();
620	–	simnfo->statusTime = simnfo->sampleTime;
621	–	simnfo->thermalTime = simnfo->sampleTime;
622	–	}
551
552	<	if( the_globals->haveStatusTime() ){
553	<	simnfo->statusTime = the_globals->getStatusTime();
552	>	for (i = 0; i < info[0].n_atoms; i++){
553	>	info[0].atoms[i]->setVel(vel);
554		}
555	+	}
556
557	<	if( the_globals->haveThermalTime() ){
558	<	simnfo->thermalTime = the_globals->getThermalTime();
559	<	}
557	>	void SimSetup::makeElement(double x, double y, double z){
558	>	int k;
559	>	AtomStamp* current_atom;
560	>	DirectionalAtom* dAtom;
561	>	double rotMat[3][3];
562	>	double pos[3];
563
564	<	// check for the temperature set flag
564	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
565	>	current_atom = comp_stamps[current_comp]->getAtom(k);
566	>	if (!current_atom->havePosition()){
567	>	sprintf(painCave.errMsg,
568	>	"SimSetup:initFromBass error.\n"
569	>	"\tComponent %s, atom %s does not have a position specified.\n"
570	>	"\tThe initialization routine is unable to give a start"
571	>	" position.\n",
572	>	comp_stamps[current_comp]->getID(), current_atom->getType());
573	>	painCave.isFatal = 1;
574	>	simError();
575	>	}
576
577	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
577	>	pos[0] = x + current_atom->getPosX();
578	>	pos[1] = y + current_atom->getPosY();
579	>	pos[2] = z + current_atom->getPosZ();
580
581	+	info[0].atoms[current_atom_ndx]->setPos(pos);
582
583	<	//   // make the longe range forces and the integrator
583	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
584	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
585
586	<	//   new AllLong( simnfo );
586	>	rotMat[0][0] = 1.0;
587	>	rotMat[0][1] = 0.0;
588	>	rotMat[0][2] = 0.0;
589
590	<	if( !strcmp( force_field, "TraPPE" ) ) new Verlet( *simnfo, the_ff );
591	<	if( !strcmp( force_field, "DipoleTest" ) ) new Symplectic( simnfo, the_ff );
592	<	if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff );
644	<	if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
590	>	rotMat[1][0] = 0.0;
591	>	rotMat[1][1] = 1.0;
592	>	rotMat[1][2] = 0.0;
593
594	+	rotMat[2][0] = 0.0;
595	+	rotMat[2][1] = 0.0;
596	+	rotMat[2][2] = 1.0;
597
598	+	dAtom->setA(rotMat);
599	+	}
600
601	<	// initialize the Fortran
649	<
650	<	simnfo->refreshSim();
651	<
652	<	if( !strcmp( simnfo->mixingRule, "standard") ){
653	<	the_ff->initForceField( LB_MIXING_RULE );
601	>	current_atom_ndx++;
602		}
655	–	else if( !strcmp( simnfo->mixingRule, "explicit") ){
656	–	the_ff->initForceField( EXPLICIT_MIXING_RULE );
657	–	}
658	–	else{
659	–	sprintf( painCave.errMsg,
660	–	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
661	–	simnfo->mixingRule );
662	–	painCave.isFatal = 1;
663	–	simError();
664	–	}
603
604	+	current_mol++;
605	+	current_comp_mol++;
606
607	<	#ifdef IS_MPI
608	<	strcpy( checkPointMsg,
609	<	"Successfully intialized the mixingRule for Fortran." );
610	<	MPIcheckPoint();
671	<	#endif // is_mpi
607	>	if (current_comp_mol >= components_nmol[current_comp]){
608	>	current_comp_mol = 0;
609	>	current_comp++;
610	>	}
611		}
612
613
614	<	void SimSetup::makeMolecules( void ){
614	>	void SimSetup::gatherInfo(void){
615	>	int i;
616
617	<	int i, j, exI, exJ, tempEx, stampID, atomOffset;
618	<	molInit info;
679	<	DirectionalAtom* dAtom;
680	<	AtomStamp* currentAtom;
681	<	BondStamp* currentBond;
682	<	BendStamp* currentBend;
683	<	TorsionStamp* currentTorsion;
684	<
685	<	//init the forceField paramters
617	>	ensembleCase = -1;
618	>	ffCase = -1;
619
620	<	the_ff->readParams();
620	>	// set the easy ones first
621
622	<
623	<	// init the molecules
622	>	for (i = 0; i < nInfo; i++){
623	>	info[i].target_temp = globals->getTargetTemp();
624	>	info[i].dt = globals->getDt();
625	>	info[i].run_time = globals->getRunTime();
626	>	}
627	>	n_components = globals->getNComponents();
628
692	–	atomOffset = 0;
693	–	for(i=0; i<simnfo->n_mol; i++){
694	–
695	–	stampID = the_molecules[i].getStampID();
629
630	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
698	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
699	<	info.nBends    = comp_stamps[stampID]->getNBends();
700	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
701	<
702	<	info.myAtoms = &the_atoms[atomOffset];
703	<	info.myBonds = new Bond*[info.nBonds];
704	<	info.myBends = new Bend*[info.nBends];
705	<	info.myTorsions = new Torsions*[info.nTorsions];
630	>	// get the forceField
631
632	<	theBonds = new bond_pair[info.nBonds];
708	<	theBends = new bend_set[info.nBends];
709	<	theTorsions = new torsion_set[info.nTorsions];
710	<
711	<	// make the Atoms
712	<
713	<	for(j=0; j<info.nAtoms; j++){
714	<
715	<	currentAtom = theComponents[stampID]->getAtom( j );
716	<	if( currentAtom->haveOrientation() ){
717	<
718	<	dAtom = new DirectionalAtom(j + atomOffset);
719	<	simnfo->n_oriented++;
720	<	info.myAtoms[j] = dAtom;
721	<
722	<	ux = currentAtom->getOrntX();
723	<	uy = currentAtom->getOrntY();
724	<	uz = currentAtom->getOrntZ();
725	<
726	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
727	<
728	<	u = sqrt( uSqr );
729	<	ux = ux / u;
730	<	uy = uy / u;
731	<	uz = uz / u;
732	<
733	<	dAtom->setSUx( ux );
734	<	dAtom->setSUy( uy );
735	<	dAtom->setSUz( uz );
736	<	}
737	<	else{
738	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
739	<	}
740	<	info.myAtoms[j]->setType( currentAtom->getType() );
741	<
742	<	#ifdef IS_MPI
743	<
744	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
745	<
746	<	#endif // is_mpi
747	<	}
748	<
749	<	// make the bonds
750	<	for(j=0; j<nBonds; j++){
751	<
752	<	currentBond = comp_stamps[stampID]->getBond( j );
753	<	theBonds[j].a = currentBond->getA() + atomOffset;
754	<	theBonds[j].b = currentBond->getB() + atomOffset;
632	>	strcpy(force_field, globals->getForceField());
633
634	<	exI = theBonds[i].a;
635	<	exJ = theBonds[i].b;
758	<
759	<	// exclude_I must always be the smaller of the pair
760	<	if( exI > exJ ){
761	<	tempEx = exI;
762	<	exI = exJ;
763	<	exJ = tempEx;
764	<	}
765	<	#ifdef IS_MPI
766	<
767	<	the_excludes[index*2] =
768	<	the_atoms[exI]->getGlobalIndex() + 1;
769	<	the_excludes[index*2 + 1] =
770	<	the_atoms[exJ]->getGlobalIndex() + 1;
771	<
772	<	#else  // isn't MPI
773	<
774	<	the_excludes[index*2] =     exI + 1;
775	<	the_excludes[index*2 + 1] = exJ + 1;
776	<	// fortran index from 1 (hence the +1 in the indexing)
777	<
778	<	#endif  //is_mpi
779	<
634	>	if (!strcasecmp(force_field, "DUFF")){
635	>	ffCase = FF_DUFF;
636		}
637	+	else if (!strcasecmp(force_field, "LJ")){
638	+	ffCase = FF_LJ;
639	+	}
640	+	else if (!strcasecmp(force_field, "EAM")){
641	+	ffCase = FF_EAM;
642	+	}
643	+	else if (!strcasecmp(force_field, "WATER")){
644	+	ffCase = FF_H2O;
645	+	}
646	+	else{
647	+	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
648	+	force_field);
649	+	painCave.isFatal = 1;
650	+	simError();
651	+	}
652
653	+	// get the ensemble
654
655	+	strcpy(ensemble, globals->getEnsemble());
656
657	+	if (!strcasecmp(ensemble, "NVE")){
658	+	ensembleCase = NVE_ENS;
659	+	}
660	+	else if (!strcasecmp(ensemble, "NVT")){
661	+	ensembleCase = NVT_ENS;
662	+	}
663	+	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
664	+	ensembleCase = NPTi_ENS;
665	+	}
666	+	else if (!strcasecmp(ensemble, "NPTf")){
667	+	ensembleCase = NPTf_ENS;
668	+	}
669	+	else if (!strcasecmp(ensemble, "NPTxyz")){
670	+	ensembleCase = NPTxyz_ENS;
671	+	}
672	+	else{
673	+	sprintf(painCave.errMsg,
674	+	"SimSetup Warning. Unrecognized Ensemble -> %s \n"
675	+	"\treverting to NVE for this simulation.\n",
676	+	ensemble);
677	+	painCave.isFatal = 0;
678	+	simError();
679	+	strcpy(ensemble, "NVE");
680	+	ensembleCase = NVE_ENS;
681	+	}
682
683	+	for (i = 0; i < nInfo; i++){
684	+	strcpy(info[i].ensemble, ensemble);
685
686	+	// get the mixing rule
687
688	+	strcpy(info[i].mixingRule, globals->getMixingRule());
689	+	info[i].usePBC = globals->getPBC();
690	+	}
691
692	+	// get the components and calculate the tot_nMol and indvidual n_mol
693
694	+	the_components = globals->getComponents();
695	+	components_nmol = new int[n_components];
696
697
698	+	if (!globals->haveNMol()){
699	+	// we don't have the total number of molecules, so we assume it is
700	+	// given in each component
701
702	+	tot_nmol = 0;
703	+	for (i = 0; i < n_components; i++){
704	+	if (!the_components[i]->haveNMol()){
705	+	// we have a problem
706	+	sprintf(painCave.errMsg,
707	+	"SimSetup Error. No global NMol or component NMol given.\n"
708	+	"\tCannot calculate the number of atoms.\n");
709	+	painCave.isFatal = 1;
710	+	simError();
711	+	}
712
713	+	tot_nmol += the_components[i]->getNMol();
714	+	components_nmol[i] = the_components[i]->getNMol();
715	+	}
716	+	}
717	+	else{
718	+	sprintf(painCave.errMsg,
719	+	"SimSetup error.\n"
720	+	"\tSorry, the ability to specify total"
721	+	" nMols and then give molfractions in the components\n"
722	+	"\tis not currently supported."
723	+	" Please give nMol in the components.\n");
724	+	painCave.isFatal = 1;
725	+	simError();
726	+	}
727
728	+	//check whether sample time, status time, thermal time and reset time are divisble by dt
729	+	if (!isDivisible(globals->getSampleTime(), globals->getDt())){
730	+	sprintf(painCave.errMsg,
731	+	"Sample time is not divisible by dt.\n"
732	+	"\tThis will result in samples that are not uniformly\n"
733	+	"\tdistributed in time.  If this is a problem, change\n"
734	+	"\tyour sampleTime variable.\n");
735	+	painCave.isFatal = 0;
736	+	simError();
737	+	}
738
739	+	if (globals->haveStatusTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
740	+	sprintf(painCave.errMsg,
741	+	"Status time is not divisible by dt.\n"
742	+	"\tThis will result in status reports that are not uniformly\n"
743	+	"\tdistributed in time.  If this is a problem, change \n"
744	+	"\tyour statusTime variable.\n");
745	+	painCave.isFatal = 0;
746	+	simError();
747	+	}
748
749	<	void SimSetup::makeAtoms( void ){
749	>	if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
750	>	sprintf(painCave.errMsg,
751	>	"Thermal time is not divisible by dt.\n"
752	>	"\tThis will result in thermalizations that are not uniformly\n"
753	>	"\tdistributed in time.  If this is a problem, change \n"
754	>	"\tyour thermalTime variable.\n");
755	>	painCave.isFatal = 0;
756	>	simError();
757	>	}
758
759	<	int i, j, k, index;
760	<	double ux, uy, uz, uSqr, u;
761	<	AtomStamp* current_atom;
759	>	if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
760	>	sprintf(painCave.errMsg,
761	>	"Reset time is not divisible by dt.\n"
762	>	"\tThis will result in integrator resets that are not uniformly\n"
763	>	"\tdistributed in time.  If this is a problem, change\n"
764	>	"\tyour resetTime variable.\n");
765	>	painCave.isFatal = 0;
766	>	simError();
767	>	}
768
769	<	DirectionalAtom* dAtom;
803	<	int molIndex, molStart, molEnd, nMemb, lMolIndex;
769	>	// set the status, sample, and thermal kick times
770
771	<	lMolIndex = 0;
772	<	molIndex = 0;
773	<	index = 0;
774	<	for( i=0; i<n_components; i++ ){
771	>	for (i = 0; i < nInfo; i++){
772	>	if (globals->haveSampleTime()){
773	>	info[i].sampleTime = globals->getSampleTime();
774	>	info[i].statusTime = info[i].sampleTime;
775	>	info[i].thermalTime = info[i].sampleTime;
776	>	}
777	>	else{
778	>	info[i].sampleTime = globals->getRunTime();
779	>	info[i].statusTime = info[i].sampleTime;
780	>	info[i].thermalTime = info[i].sampleTime;
781	>	}
782
783	<	for( j=0; j<components_nmol[i]; j++ ){
783	>	if (globals->haveStatusTime()){
784	>	info[i].statusTime = globals->getStatusTime();
785	>	}
786
787	<	#ifdef IS_MPI
788	<	if( mpiSim->getMyMolStart() <= molIndex &&
789	<	molIndex <= mpiSim->getMyMolEnd() ){
815	<	#endif // is_mpi
787	>	if (globals->haveThermalTime()){
788	>	info[i].thermalTime = globals->getThermalTime();
789	>	}
790
791	<	molStart = index;
792	<	nMemb = comp_stamps[i]->getNAtoms();
793	<	for( k=0; k<comp_stamps[i]->getNAtoms(); k++ ){
794	<
821	<	current_atom = comp_stamps[i]->getAtom( k );
822	<	if( current_atom->haveOrientation() ){
823	<
824	<	dAtom = new DirectionalAtom(index);
825	<	simnfo->n_oriented++;
826	<	the_atoms[index] = dAtom;
827	<
828	<	ux = current_atom->getOrntX();
829	<	uy = current_atom->getOrntY();
830	<	uz = current_atom->getOrntZ();
831	<
832	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
833	<
834	<	u = sqrt( uSqr );
835	<	ux = ux / u;
836	<	uy = uy / u;
837	<	uz = uz / u;
838	<
839	<	dAtom->setSUx( ux );
840	<	dAtom->setSUy( uy );
841	<	dAtom->setSUz( uz );
842	<	}
843	<	else{
844	<	the_atoms[index] = new GeneralAtom(index);
845	<	}
846	<	the_atoms[index]->setType( current_atom->getType() );
847	<	the_atoms[index]->setIndex( index );
848	<
849	<	// increment the index and repeat;
850	<	index++;
851	<	}
852	<
853	<	molEnd = index -1;
854	<	the_molecules[lMolIndex].setNMembers( nMemb );
855	<	the_molecules[lMolIndex].setStartAtom( molStart );
856	<	the_molecules[lMolIndex].setEndAtom( molEnd );
857	<	the_molecules[lMolIndex].setStampID( i );
858	<	lMolIndex++;
859	<
860	<	#ifdef IS_MPI
861	<	}
862	<	#endif //is_mpi
863	<
864	<	molIndex++;
791	>	info[i].resetIntegrator = 0;
792	>	if( globals->haveResetTime() ){
793	>	info[i].resetTime = globals->getResetTime();
794	>	info[i].resetIntegrator = 1;
795		}
866	–	}
796
797	<	#ifdef IS_MPI
869	<	for( i=0; i<mpiSim->getMyNlocal(); i++ ) the_atoms[i]->setGlobalIndex( globalIndex[i] );
797	>	// check for the temperature set flag
798
799	<	delete[] globalIndex;
799	>	if (globals->haveTempSet())
800	>	info[i].setTemp = globals->getTempSet();
801
802	<	mpiSim->mpiRefresh();
874	<	#endif //IS_MPI
875	<
876	<	the_ff->initializeAtoms();
877	<	}
802	>	// check for the extended State init
803
804	<	void SimSetup::makeBonds( void ){
804	>	info[i].useInitXSstate = globals->getUseInitXSstate();
805	>	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
806	>
807	>	}
808	>
809	>	//setup seed for random number generator
810	>	int seedValue;
811
812	<	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
813	<	bond_pair* the_bonds;
883	<	BondStamp* current_bond;
812	>	if (globals->haveSeed()){
813	>	seedValue = globals->getSeed();
814
815	<	the_bonds = new bond_pair[tot_bonds];
816	<	index = 0;
817	<	offset = 0;
818	<	molIndex = 0;
815	>	if(seedValue / 1E9 == 0){
816	>	sprintf(painCave.errMsg,
817	>	"Seed for sprng library should contain at least 9 digits\n"
818	>	"OOPSE will generate a seed for user\n");
819	>	painCave.isFatal = 0;
820	>	simError();
821
822	<	for( i=0; i<n_components; i++ ){
822	>	//using seed generated by system instead of invalid seed set by user
823	>	#ifndef IS_MPI
824	>	seedValue = make_sprng_seed();
825	>	#else
826	>	if (worldRank == 0){
827	>	seedValue = make_sprng_seed();
828	>	}
829	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
830	>	#endif
831	>	}
832	>	}//end of if branch of globals->haveSeed()
833	>	else{
834	>
835	>	#ifndef IS_MPI
836	>	seedValue = make_sprng_seed();
837	>	#else
838	>	if (worldRank == 0){
839	>	seedValue = make_sprng_seed();
840	>	}
841	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
842	>	#endif
843	>	}//end of globals->haveSeed()
844
845	<	for( j=0; j<components_nmol[i]; j++ ){
846	<
845	>	for (int i = 0; i < nInfo; i++){
846	>	info[i].setSeed(seedValue);
847	>	}
848	>
849		#ifdef IS_MPI
850	<	if( mpiSim->getMyMolStart() <= molIndex &&
851	<	molIndex <= mpiSim->getMyMolEnd() ){
852	<	#endif // is_mpi
853	<
899	<	for( k=0; k<comp_stamps[i]->getNBonds(); k++ ){
900	<
901	<	current_bond = comp_stamps[i]->getBond( k );
902	<	the_bonds[index].a = current_bond->getA() + offset;
903	<	the_bonds[index].b = current_bond->getB() + offset;
850	>	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
851	>	MPIcheckPoint();
852	>	#endif // is_mpi
853	>	}
854
905	–	exI = the_bonds[index].a;
906	–	exJ = the_bonds[index].b;
855
856	<	// exclude_I must always be the smaller of the pair
857	<	if( exI > exJ ){
858	<	tempEx = exI;
859	<	exI = exJ;
912	<	exJ = tempEx;
913	<	}
856	>	void SimSetup::finalInfoCheck(void){
857	>	int index;
858	>	int usesDipoles;
859	>	int i;
860
861	<
862	<	#ifdef IS_MPI
861	>	for (i = 0; i < nInfo; i++){
862	>	// check electrostatic parameters
863
864	<	the_excludes[index*2] =
865	<	the_atoms[exI]->getGlobalIndex() + 1;
866	<	the_excludes[index*2 + 1] =
867	<	the_atoms[exJ]->getGlobalIndex() + 1;
864	>	index = 0;
865	>	usesDipoles = 0;
866	>	while ((index < info[i].n_atoms) && !usesDipoles){
867	>	usesDipoles = (info[i].atoms[index])->hasDipole();
868	>	index++;
869	>	}
870
923	–	#else  // isn't MPI
924	–
925	–	the_excludes[index*2] =     exI + 1;
926	–	the_excludes[index*2 + 1] = exJ + 1;
927	–	// fortran index from 1 (hence the +1 in the indexing)
928	–	#endif  //is_mpi
929	–
930	–	// increment the index and repeat;
931	–	index++;
932	–	}
933	–	offset += comp_stamps[i]->getNAtoms();
934	–
871		#ifdef IS_MPI
872	<	}
872	>	int myUse = usesDipoles;
873	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
874		#endif //is_mpi
938	–
939	–	molIndex++;
940	–	}
941	–	}
875
876	<	the_ff->initializeBonds( the_bonds );
944	<	}
876	>	double theEcr, theEst;
877
878	<	void SimSetup::makeBends( void ){
878	>	if (globals->getUseRF()){
879	>	info[i].useReactionField = 1;
880
881	<	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
882	<	bend_set* the_bends;
883	<	BendStamp* current_bend;
884	<	LinkedAssign* extras;
885	<	LinkedAssign* current_extra;
886	<
881	>	if (!globals->haveECR()){
882	>	sprintf(painCave.errMsg,
883	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
884	>	"\tOOPSE will use a default value of 15.0 angstroms"
885	>	"\tfor the electrostaticCutoffRadius.\n");
886	>	painCave.isFatal = 0;
887	>	simError();
888	>	theEcr = 15.0;
889	>	}
890	>	else{
891	>	theEcr = globals->getECR();
892	>	}
893
894	<	the_bends = new bend_set[tot_bends];
895	<	index = 0;
896	<	offset = 0;
897	<	molIndex = 0;
898	<	for( i=0; i<n_components; i++ ){
894	>	if (!globals->haveEST()){
895	>	sprintf(painCave.errMsg,
896	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
897	>	"\tOOPSE will use a default value of\n"
898	>	"\t0.05 * electrostaticCutoffRadius\n"
899	>	"\tfor the electrostaticSkinThickness\n");
900	>	painCave.isFatal = 0;
901	>	simError();
902	>	theEst = 0.05 * theEcr;
903	>	}
904	>	else{
905	>	theEst = globals->getEST();
906	>	}
907
908	<	for( j=0; j<components_nmol[i]; j++ ){
908	>	info[i].setDefaultEcr(theEcr, theEst);
909
910	+	if (!globals->haveDielectric()){
911	+	sprintf(painCave.errMsg,
912	+	"SimSetup Error: No Dielectric constant was set.\n"
913	+	"\tYou are trying to use Reaction Field without"
914	+	"\tsetting a dielectric constant!\n");
915	+	painCave.isFatal = 1;
916	+	simError();
917	+	}
918	+	info[i].dielectric = globals->getDielectric();
919	+	}
920	+	else{
921	+	if (usesDipoles){
922	+	if (!globals->haveECR()){
923	+	sprintf(painCave.errMsg,
924	+	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
925	+	"\tOOPSE will use a default value of 15.0 angstroms"
926	+	"\tfor the electrostaticCutoffRadius.\n");
927	+	painCave.isFatal = 0;
928	+	simError();
929	+	theEcr = 15.0;
930	+	}
931	+	else{
932	+	theEcr = globals->getECR();
933	+	}
934	+
935	+	if (!globals->haveEST()){
936	+	sprintf(painCave.errMsg,
937	+	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
938	+	"\tOOPSE will use a default value of\n"
939	+	"\t0.05 * electrostaticCutoffRadius\n"
940	+	"\tfor the electrostaticSkinThickness\n");
941	+	painCave.isFatal = 0;
942	+	simError();
943	+	theEst = 0.05 * theEcr;
944	+	}
945	+	else{
946	+	theEst = globals->getEST();
947	+	}
948	+
949	+	info[i].setDefaultEcr(theEcr, theEst);
950	+	}
951	+	}
952	+	}
953		#ifdef IS_MPI
954	<	if( mpiSim->getMyMolStart() <= molIndex &&
955	<	molIndex <= mpiSim->getMyMolEnd() ){
956	<	#endif // is_mpi
954	>	strcpy(checkPointMsg, "post processing checks out");
955	>	MPIcheckPoint();
956	>	#endif // is_mpi
957	>	}
958	>
959	>	void SimSetup::initSystemCoords(void){
960	>	int i;
961
962	<	for( k=0; k<comp_stamps[i]->getNBends(); k++ ){
969	<
970	<	current_bend = comp_stamps[i]->getBend( k );
971	<	the_bends[index].a = current_bend->getA() + offset;
972	<	the_bends[index].b = current_bend->getB() + offset;
973	<	the_bends[index].c = current_bend->getC() + offset;
974	<
975	<	if( current_bend->haveExtras() ){
976	<
977	<	extras = current_bend->getExtras();
978	<	current_extra = extras;
979	<
980	<	while( current_extra != NULL ){
981	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
982	<
983	<	switch( current_extra->getType() ){
984	<
985	<	case 0:
986	<	the_bends[index].ghost =
987	<	current_extra->getInt() + offset;
988	<	the_bends[index].isGhost = 1;
989	<	break;
990	<
991	<	case 1:
992	<	the_bends[index].ghost =
993	<	(int)current_extra->getDouble() + offset;
994	<	the_bends[index].isGhost = 1;
995	<	break;
996	<
997	<	default:
998	<	sprintf( painCave.errMsg,
999	<	"SimSetup Error: ghostVectorSource was neiter a "
1000	<	"double nor an int.\n"
1001	<	"-->Bend[%d] in %s\n",
1002	<	k, comp_stamps[i]->getID() );
1003	<	painCave.isFatal = 1;
1004	<	simError();
1005	<	}
1006	<	}
1007	<
1008	<	else{
1009	<
1010	<	sprintf( painCave.errMsg,
1011	<	"SimSetup Error: unhandled bend assignment:\n"
1012	<	"    -->%s in Bend[%d] in %s\n",
1013	<	current_extra->getlhs(),
1014	<	k, comp_stamps[i]->getID() );
1015	<	painCave.isFatal = 1;
1016	<	simError();
1017	<	}
1018	<
1019	<	current_extra = current_extra->getNext();
1020	<	}
1021	<	}
1022	<
1023	<	if( !the_bends[index].isGhost ){
1024	<
1025	<	exI = the_bends[index].a;
1026	<	exJ = the_bends[index].c;
1027	<	}
1028	<	else{
1029	<
1030	<	exI = the_bends[index].a;
1031	<	exJ = the_bends[index].b;
1032	<	}
1033	<
1034	<	// exclude_I must always be the smaller of the pair
1035	<	if( exI > exJ ){
1036	<	tempEx = exI;
1037	<	exI = exJ;
1038	<	exJ = tempEx;
1039	<	}
962	>	char* inName;
963
964	+	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
965
966	<	#ifdef IS_MPI
966	>	for (i = 0; i < info[0].n_atoms; i++)
967	>	info[0].atoms[i]->setCoords();
968
969	<	the_excludes[(index + tot_bonds)*2] =
970	<	the_atoms[exI]->getGlobalIndex() + 1;
971	<	the_excludes[(index + tot_bonds)*2 + 1] =
972	<	the_atoms[exJ]->getGlobalIndex() + 1;
1048	<
1049	<	#else  // isn't MPI
1050	<
1051	<	the_excludes[(index + tot_bonds)*2] =     exI + 1;
1052	<	the_excludes[(index + tot_bonds)*2 + 1] = exJ + 1;
1053	<	// fortran index from 1 (hence the +1 in the indexing)
1054	<	#endif  //is_mpi
1055	<
1056	<
1057	<	// increment the index and repeat;
1058	<	index++;
1059	<	}
1060	<	offset += comp_stamps[i]->getNAtoms();
1061	<
1062	<	#ifdef IS_MPI
1063	<	}
969	>	if (globals->haveInitialConfig()){
970	>	InitializeFromFile* fileInit;
971	>	#ifdef IS_MPI // is_mpi
972	>	if (worldRank == 0){
973		#endif //is_mpi
974	<
975	<	molIndex++;
974	>	inName = globals->getInitialConfig();
975	>	fileInit = new InitializeFromFile(inName);
976	>	#ifdef IS_MPI
977		}
978	+	else
979	+	fileInit = new InitializeFromFile(NULL);
980	+	#endif
981	+	fileInit->readInit(info); // default velocities on
982	+
983	+	delete fileInit;
984		}
985	+	else{
986	+
987	+	// no init from bass
988	+
989	+	sprintf(painCave.errMsg,
990	+	"Cannot intialize a simulation without an initial configuration file.\n");
991	+	painCave.isFatal = 1;;
992	+	simError();
993	+
994	+	}
995
996		#ifdef IS_MPI
997	<	sprintf( checkPointMsg,
1072	<	"Successfully created the bends list.\n" );
997	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
998		MPIcheckPoint();
999		#endif // is_mpi
1075	–
1076	–
1077	–	the_ff->initializeBends( the_bends );
1000		}
1001
1080	–	void SimSetup::makeTorsions( void ){
1002
1003	<	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
1004	<	torsion_set* the_torsions;
1084	<	TorsionStamp* current_torsion;
1003	>	void SimSetup::makeOutNames(void){
1004	>	int k;
1005
1086	–	the_torsions = new torsion_set[tot_torsions];
1087	–	index = 0;
1088	–	offset = 0;
1089	–	molIndex = 0;
1090	–	for( i=0; i<n_components; i++ ){
1006
1007	<	for( j=0; j<components_nmol[i]; j++ ){
1007	>	for (k = 0; k < nInfo; k++){
1008	>	#ifdef IS_MPI
1009	>	if (worldRank == 0){
1010	>	#endif // is_mpi
1011
1012	+	if (globals->haveFinalConfig()){
1013	+	strcpy(info[k].finalName, globals->getFinalConfig());
1014	+	}
1015	+	else{
1016	+	strcpy(info[k].finalName, inFileName);
1017	+	char* endTest;
1018	+	int nameLength = strlen(info[k].finalName);
1019	+	endTest = &(info[k].finalName[nameLength - 5]);
1020	+	if (!strcmp(endTest, ".bass")){
1021	+	strcpy(endTest, ".eor");
1022	+	}
1023	+	else if (!strcmp(endTest, ".BASS")){
1024	+	strcpy(endTest, ".eor");
1025	+	}
1026	+	else{
1027	+	endTest = &(info[k].finalName[nameLength - 4]);
1028	+	if (!strcmp(endTest, ".bss")){
1029	+	strcpy(endTest, ".eor");
1030	+	}
1031	+	else if (!strcmp(endTest, ".mdl")){
1032	+	strcpy(endTest, ".eor");
1033	+	}
1034	+	else{
1035	+	strcat(info[k].finalName, ".eor");
1036	+	}
1037	+	}
1038	+	}
1039	+
1040	+	// make the sample and status out names
1041	+
1042	+	strcpy(info[k].sampleName, inFileName);
1043	+	char* endTest;
1044	+	int nameLength = strlen(info[k].sampleName);
1045	+	endTest = &(info[k].sampleName[nameLength - 5]);
1046	+	if (!strcmp(endTest, ".bass")){
1047	+	strcpy(endTest, ".dump");
1048	+	}
1049	+	else if (!strcmp(endTest, ".BASS")){
1050	+	strcpy(endTest, ".dump");
1051	+	}
1052	+	else{
1053	+	endTest = &(info[k].sampleName[nameLength - 4]);
1054	+	if (!strcmp(endTest, ".bss")){
1055	+	strcpy(endTest, ".dump");
1056	+	}
1057	+	else if (!strcmp(endTest, ".mdl")){
1058	+	strcpy(endTest, ".dump");
1059	+	}
1060	+	else{
1061	+	strcat(info[k].sampleName, ".dump");
1062	+	}
1063	+	}
1064	+
1065	+	strcpy(info[k].statusName, inFileName);
1066	+	nameLength = strlen(info[k].statusName);
1067	+	endTest = &(info[k].statusName[nameLength - 5]);
1068	+	if (!strcmp(endTest, ".bass")){
1069	+	strcpy(endTest, ".stat");
1070	+	}
1071	+	else if (!strcmp(endTest, ".BASS")){
1072	+	strcpy(endTest, ".stat");
1073	+	}
1074	+	else{
1075	+	endTest = &(info[k].statusName[nameLength - 4]);
1076	+	if (!strcmp(endTest, ".bss")){
1077	+	strcpy(endTest, ".stat");
1078	+	}
1079	+	else if (!strcmp(endTest, ".mdl")){
1080	+	strcpy(endTest, ".stat");
1081	+	}
1082	+	else{
1083	+	strcat(info[k].statusName, ".stat");
1084	+	}
1085	+	}
1086	+
1087		#ifdef IS_MPI
1095	–	if( mpiSim->getMyMolStart() <= molIndex &&
1096	–	molIndex <= mpiSim->getMyMolEnd() ){
1097	–	#endif // is_mpi
1088
1089	<	for( k=0; k<comp_stamps[i]->getNTorsions(); k++ ){
1089	>	}
1090	>	#endif // is_mpi
1091	>	}
1092	>	}
1093
1101	–	current_torsion = comp_stamps[i]->getTorsion( k );
1102	–	the_torsions[index].a = current_torsion->getA() + offset;
1103	–	the_torsions[index].b = current_torsion->getB() + offset;
1104	–	the_torsions[index].c = current_torsion->getC() + offset;
1105	–	the_torsions[index].d = current_torsion->getD() + offset;
1094
1095	<	exI = the_torsions[index].a;
1096	<	exJ = the_torsions[index].d;
1095	>	void SimSetup::sysObjectsCreation(void){
1096	>	int i, k;
1097
1098	<
1111	<	// exclude_I must always be the smaller of the pair
1112	<	if( exI > exJ ){
1113	<	tempEx = exI;
1114	<	exI = exJ;
1115	<	exJ = tempEx;
1116	<	}
1098	>	// create the forceField
1099
1100	+	createFF();
1101
1102	<	#ifdef IS_MPI
1120	<
1121	<	the_excludes[(index + tot_bonds + tot_bends)*2] =
1122	<	the_atoms[exI]->getGlobalIndex() + 1;
1123	<	the_excludes[(index + tot_bonds + tot_bends)*2 + 1] =
1124	<	the_atoms[exJ]->getGlobalIndex() + 1;
1125	<
1126	<	#else  // isn't MPI
1127	<
1128	<	the_excludes[(index + tot_bonds + tot_bends)*2] =     exI + 1;
1129	<	the_excludes[(index + tot_bonds + tot_bends)*2 + 1] = exJ + 1;
1130	<	// fortran indexes from 1 (hence the +1 in the indexing)
1131	<	#endif  //is_mpi
1132	<
1102	>	// extract componentList
1103
1104	<	// increment the index and repeat;
1135	<	index++;
1136	<	}
1137	<	offset += comp_stamps[i]->getNAtoms();
1104	>	compList();
1105
1106	+	// calc the number of atoms, bond, bends, and torsions
1107	+
1108	+	calcSysValues();
1109	+
1110		#ifdef IS_MPI
1111	<	}
1141	<	#endif //is_mpi
1111	>	// divide the molecules among the processors
1112
1113	<	molIndex++;
1113	>	mpiMolDivide();
1114	>	#endif //is_mpi
1115	>
1116	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1117	>
1118	>	makeSysArrays();
1119	>
1120	>	// make and initialize the molecules (all but atomic coordinates)
1121	>
1122	>	makeMolecules();
1123	>
1124	>	for (k = 0; k < nInfo; k++){
1125	>	info[k].identArray = new int[info[k].n_atoms];
1126	>	for (i = 0; i < info[k].n_atoms; i++){
1127	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1128		}
1129		}
1146	–
1147	–	the_ff->initializeTorsions( the_torsions );
1130		}
1131
1150	–	void SimSetup::initFromBass( void ){
1132
1133	<	int i, j, k;
1134	<	int n_cells;
1135	<	double cellx, celly, cellz;
1136	<	double temp1, temp2, temp3;
1137	<	int n_per_extra;
1157	<	int n_extra;
1158	<	int have_extra, done;
1133	>	void SimSetup::createFF(void){
1134	>	switch (ffCase){
1135	>	case FF_DUFF:
1136	>	the_ff = new DUFF();
1137	>	break;
1138
1139	<	temp1 = (double)tot_nmol / 4.0;
1140	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
1141	<	temp3 = ceil( temp2 );
1139	>	case FF_LJ:
1140	>	the_ff = new LJFF();
1141	>	break;
1142
1143	<	have_extra =0;
1144	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1145	<	have_extra =1;
1143	>	case FF_EAM:
1144	>	the_ff = new EAM_FF();
1145	>	break;
1146
1147	<	n_cells = (int)temp3 - 1;
1148	<	cellx = simnfo->box_x / temp3;
1149	<	celly = simnfo->box_y / temp3;
1171	<	cellz = simnfo->box_z / temp3;
1172	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1173	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1174	<	n_per_extra = (int)ceil( temp1 );
1147	>	case FF_H2O:
1148	>	the_ff = new WATER();
1149	>	break;
1150
1151	<	if( n_per_extra > 4){
1152	<	sprintf( painCave.errMsg,
1153	<	"SimSetup error. There has been an error in constructing"
1179	<	" the non-complete lattice.\n" );
1151	>	default:
1152	>	sprintf(painCave.errMsg,
1153	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1154		painCave.isFatal = 1;
1155		simError();
1182	–	}
1156		}
1184	–	else{
1185	–	n_cells = (int)temp3;
1186	–	cellx = simnfo->box_x / temp3;
1187	–	celly = simnfo->box_y / temp3;
1188	–	cellz = simnfo->box_z / temp3;
1189	–	}
1157
1158	<	current_mol = 0;
1159	<	current_comp_mol = 0;
1160	<	current_comp = 0;
1161	<	current_atom_ndx = 0;
1158	>	#ifdef IS_MPI
1159	>	strcpy(checkPointMsg, "ForceField creation successful");
1160	>	MPIcheckPoint();
1161	>	#endif // is_mpi
1162	>	}
1163
1196	–	for( i=0; i < n_cells ; i++ ){
1197	–	for( j=0; j < n_cells; j++ ){
1198	–	for( k=0; k < n_cells; k++ ){
1164
1165	<	makeElement( i * cellx,
1166	<	j * celly,
1167	<	k * cellz );
1165	>	void SimSetup::compList(void){
1166	>	int i;
1167	>	char* id;
1168	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1169	>	LinkedMolStamp* currentStamp = NULL;
1170	>	comp_stamps = new MoleculeStamp * [n_components];
1171
1172	<	makeElement( i * cellx + 0.5 * cellx,
1173	<	j * celly + 0.5 * celly,
1206	<	k * cellz );
1172	>	// make an array of molecule stamps that match the components used.
1173	>	// also extract the used stamps out into a separate linked list
1174
1175	<	makeElement( i * cellx,
1176	<	j * celly + 0.5 * celly,
1177	<	k * cellz + 0.5 * cellz );
1175	>	for (i = 0; i < nInfo; i++){
1176	>	info[i].nComponents = n_components;
1177	>	info[i].componentsNmol = components_nmol;
1178	>	info[i].compStamps = comp_stamps;
1179	>	info[i].headStamp = headStamp;
1180	>	}
1181
1182	<	makeElement( i * cellx + 0.5 * cellx,
1183	<	j * celly,
1184	<	k * cellz + 0.5 * cellz );
1182	>
1183	>	for (i = 0; i < n_components; i++){
1184	>	id = the_components[i]->getType();
1185	>	comp_stamps[i] = NULL;
1186	>
1187	>	// check to make sure the component isn't already in the list
1188	>
1189	>	comp_stamps[i] = headStamp->match(id);
1190	>	if (comp_stamps[i] == NULL){
1191	>	// extract the component from the list;
1192	>
1193	>	currentStamp = stamps->extractMolStamp(id);
1194	>	if (currentStamp == NULL){
1195	>	sprintf(painCave.errMsg,
1196	>	"SimSetup error: Component \"%s\" was not found in the "
1197	>	"list of declared molecules\n",
1198	>	id);
1199	>	painCave.isFatal = 1;
1200	>	simError();
1201		}
1202	+
1203	+	headStamp->add(currentStamp);
1204	+	comp_stamps[i] = headStamp->match(id);
1205		}
1206		}
1207
1208	<	if( have_extra ){
1209	<	done = 0;
1208	>	#ifdef IS_MPI
1209	>	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1210	>	MPIcheckPoint();
1211	>	#endif // is_mpi
1212	>	}
1213
1214	<	int start_ndx;
1215	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1224	<	for( j=0; j < (n_cells+1) && !done; j++ ){
1214	>	void SimSetup::calcSysValues(void){
1215	>	int i;
1216
1217	<	if( i < n_cells ){
1217	>	int* molMembershipArray;
1218
1219	<	if( j < n_cells ){
1220	<	start_ndx = n_cells;
1221	<	}
1222	<	else start_ndx = 0;
1223	<	}
1224	<	else start_ndx = 0;
1219	>	tot_atoms = 0;
1220	>	tot_bonds = 0;
1221	>	tot_bends = 0;
1222	>	tot_torsions = 0;
1223	>	for (i = 0; i < n_components; i++){
1224	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1225	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1226	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1227	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1228	>	}
1229
1230	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
1230	>	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1231	>	molMembershipArray = new int[tot_atoms];
1232
1233	<	makeElement( i * cellx,
1234	<	j * celly,
1235	<	k * cellz );
1236	<	done = ( current_mol >= tot_nmol );
1233	>	for (i = 0; i < nInfo; i++){
1234	>	info[i].n_atoms = tot_atoms;
1235	>	info[i].n_bonds = tot_bonds;
1236	>	info[i].n_bends = tot_bends;
1237	>	info[i].n_torsions = tot_torsions;
1238	>	info[i].n_SRI = tot_SRI;
1239	>	info[i].n_mol = tot_nmol;
1240
1241	<	if( !done && n_per_extra > 1 ){
1242	<	makeElement( i * cellx + 0.5 * cellx,
1243	<	j * celly + 0.5 * celly,
1245	<	k * cellz );
1246	<	done = ( current_mol >= tot_nmol );
1247	<	}
1241	>	info[i].molMembershipArray = molMembershipArray;
1242	>	}
1243	>	}
1244
1245	<	if( !done && n_per_extra > 2){
1250	<	makeElement( i * cellx,
1251	<	j * celly + 0.5 * celly,
1252	<	k * cellz + 0.5 * cellz );
1253	<	done = ( current_mol >= tot_nmol );
1254	<	}
1245	>	#ifdef IS_MPI
1246
1247	<	if( !done && n_per_extra > 3){
1248	<	makeElement( i * cellx + 0.5 * cellx,
1249	<	j * celly,
1250	<	k * cellz + 0.5 * cellz );
1251	<	done = ( current_mol >= tot_nmol );
1252	<	}
1253	<	}
1247	>	void SimSetup::mpiMolDivide(void){
1248	>	int i, j, k;
1249	>	int localMol, allMol;
1250	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1251	>
1252	>	mpiSim = new mpiSimulation(info);
1253	>
1254	>	globalIndex = mpiSim->divideLabor();
1255	>
1256	>	// set up the local variables
1257	>
1258	>	mol2proc = mpiSim->getMolToProcMap();
1259	>	molCompType = mpiSim->getMolComponentType();
1260	>
1261	>	allMol = 0;
1262	>	localMol = 0;
1263	>	local_atoms = 0;
1264	>	local_bonds = 0;
1265	>	local_bends = 0;
1266	>	local_torsions = 0;
1267	>	globalAtomIndex = 0;
1268	>
1269	>
1270	>	for (i = 0; i < n_components; i++){
1271	>	for (j = 0; j < components_nmol[i]; j++){
1272	>	if (mol2proc[allMol] == worldRank){
1273	>	local_atoms += comp_stamps[i]->getNAtoms();
1274	>	local_bonds += comp_stamps[i]->getNBonds();
1275	>	local_bends += comp_stamps[i]->getNBends();
1276	>	local_torsions += comp_stamps[i]->getNTorsions();
1277	>	localMol++;
1278	>	}
1279	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1280	>	info[0].molMembershipArray[globalAtomIndex] = allMol;
1281	>	globalAtomIndex++;
1282		}
1283	+
1284	+	allMol++;
1285		}
1286		}
1287	+	local_SRI = local_bonds + local_bends + local_torsions;
1288
1289	+	info[0].n_atoms = mpiSim->getMyNlocal();
1290
1291	<	for( i=0; i<simnfo->n_atoms; i++ ){
1292	<	simnfo->atoms[i]->set_vx( 0.0 );
1293	<	simnfo->atoms[i]->set_vy( 0.0 );
1294	<	simnfo->atoms[i]->set_vz( 0.0 );
1291	>	if (local_atoms != info[0].n_atoms){
1292	>	sprintf(painCave.errMsg,
1293	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1294	>	"\tlocalAtom (%d) are not equal.\n",
1295	>	info[0].n_atoms, local_atoms);
1296	>	painCave.isFatal = 1;
1297	>	simError();
1298		}
1299	+
1300	+	info[0].n_bonds = local_bonds;
1301	+	info[0].n_bends = local_bends;
1302	+	info[0].n_torsions = local_torsions;
1303	+	info[0].n_SRI = local_SRI;
1304	+	info[0].n_mol = localMol;
1305	+
1306	+	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1307	+	MPIcheckPoint();
1308		}
1309
1310	<	void SimSetup::makeElement( double x, double y, double z ){
1310	>	#endif // is_mpi
1311
1277	–	int k;
1278	–	AtomStamp* current_atom;
1279	–	DirectionalAtom* dAtom;
1280	–	double rotMat[3][3];
1312
1313	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
1313	>	void SimSetup::makeSysArrays(void){
1314	>
1315	>	#ifndef IS_MPI
1316	>	int k, j;
1317	>	#endif // is_mpi
1318	>	int i, l;
1319
1320	<	current_atom = comp_stamps[current_comp]->getAtom( k );
1321	<	if( !current_atom->havePosition() ){
1322	<	sprintf( painCave.errMsg,
1287	<	"SimSetup:initFromBass error.\n"
1288	<	"\tComponent %s, atom %s does not have a position specified.\n"
1289	<	"\tThe initialization routine is unable to give a start"
1290	<	" position.\n",
1291	<	comp_stamps[current_comp]->getID(),
1292	<	current_atom->getType() );
1293	<	painCave.isFatal = 1;
1294	<	simError();
1295	<	}
1320	>	Atom** the_atoms;
1321	>	Molecule* the_molecules;
1322	>	Exclude** the_excludes;
1323
1297	–	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
1298	–	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
1299	–	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
1324
1325	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
1325	>	for (l = 0; l < nInfo; l++){
1326	>	// create the atom and short range interaction arrays
1327
1328	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
1328	>	the_atoms = new Atom * [info[l].n_atoms];
1329	>	the_molecules = new Molecule[info[l].n_mol];
1330	>	int molIndex;
1331
1332	<	rotMat[0][0] = 1.0;
1306	<	rotMat[0][1] = 0.0;
1307	<	rotMat[0][2] = 0.0;
1332	>	// initialize the molecule's stampID's
1333
1334	<	rotMat[1][0] = 0.0;
1310	<	rotMat[1][1] = 1.0;
1311	<	rotMat[1][2] = 0.0;
1334	>	#ifdef IS_MPI
1335
1313	–	rotMat[2][0] = 0.0;
1314	–	rotMat[2][1] = 0.0;
1315	–	rotMat[2][2] = 1.0;
1336
1337	<	dAtom->setA( rotMat );
1337	>	molIndex = 0;
1338	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1339	>	if (mol2proc[i] == worldRank){
1340	>	the_molecules[molIndex].setStampID(molCompType[i]);
1341	>	the_molecules[molIndex].setMyIndex(molIndex);
1342	>	the_molecules[molIndex].setGlobalIndex(i);
1343	>	molIndex++;
1344	>	}
1345		}
1346
1347	<	current_atom_ndx++;
1347	>	#else // is_mpi
1348	>
1349	>	molIndex = 0;
1350	>	globalAtomIndex = 0;
1351	>	for (i = 0; i < n_components; i++){
1352	>	for (j = 0; j < components_nmol[i]; j++){
1353	>	the_molecules[molIndex].setStampID(i);
1354	>	the_molecules[molIndex].setMyIndex(molIndex);
1355	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1356	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1357	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1358	>	globalAtomIndex++;
1359	>	}
1360	>	molIndex++;
1361	>	}
1362	>	}
1363	>
1364	>
1365	>	#endif // is_mpi
1366	>
1367	>
1368	>	if (info[l].n_SRI){
1369	>	Exclude::createArray(info[l].n_SRI);
1370	>	the_excludes = new Exclude * [info[l].n_SRI];
1371	>	for (int ex = 0; ex < info[l].n_SRI; ex++){
1372	>	the_excludes[ex] = new Exclude(ex);
1373	>	}
1374	>	info[l].globalExcludes = new int;
1375	>	info[l].n_exclude = info[l].n_SRI;
1376	>	}
1377	>	else{
1378	>	Exclude::createArray(1);
1379	>	the_excludes = new Exclude * ;
1380	>	the_excludes[0] = new Exclude(0);
1381	>	the_excludes[0]->setPair(0, 0);
1382	>	info[l].globalExcludes = new int;
1383	>	info[l].globalExcludes[0] = 0;
1384	>	info[l].n_exclude = 0;
1385	>	}
1386	>
1387	>	// set the arrays into the SimInfo object
1388	>
1389	>	info[l].atoms = the_atoms;
1390	>	info[l].molecules = the_molecules;
1391	>	info[l].nGlobalExcludes = 0;
1392	>	info[l].excludes = the_excludes;
1393	>
1394	>	the_ff->setSimInfo(info);
1395		}
1396	+	}
1397
1398	<	current_mol++;
1399	<	current_comp_mol++;
1398	>	void SimSetup::makeIntegrator(void){
1399	>	int k;
1400
1401	<	if( current_comp_mol >= components_nmol[current_comp] ){
1401	>	NVE<RealIntegrator>* myNVE = NULL;
1402	>	NVT<RealIntegrator>* myNVT = NULL;
1403	>	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1404	>	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1405	>	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1406	>
1407	>	for (k = 0; k < nInfo; k++){
1408	>	switch (ensembleCase){
1409	>	case NVE_ENS:
1410	>	if (globals->haveZconstraints()){
1411	>	setupZConstraint(info[k]);
1412	>	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1413	>	}
1414	>	else{
1415	>	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1416	>	}
1417	>
1418	>	info->the_integrator = myNVE;
1419	>	break;
1420
1421	<	current_comp_mol = 0;
1422	<	current_comp++;
1421	>	case NVT_ENS:
1422	>	if (globals->haveZconstraints()){
1423	>	setupZConstraint(info[k]);
1424	>	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1425	>	}
1426	>	else
1427	>	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1428	>
1429	>	myNVT->setTargetTemp(globals->getTargetTemp());
1430	>
1431	>	if (globals->haveTauThermostat())
1432	>	myNVT->setTauThermostat(globals->getTauThermostat());
1433	>	else{
1434	>	sprintf(painCave.errMsg,
1435	>	"SimSetup error: If you use the NVT\n"
1436	>	"\tensemble, you must set tauThermostat.\n");
1437	>	painCave.isFatal = 1;
1438	>	simError();
1439	>	}
1440	>
1441	>	info->the_integrator = myNVT;
1442	>	break;
1443	>
1444	>	case NPTi_ENS:
1445	>	if (globals->haveZconstraints()){
1446	>	setupZConstraint(info[k]);
1447	>	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1448	>	}
1449	>	else
1450	>	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1451	>
1452	>	myNPTi->setTargetTemp(globals->getTargetTemp());
1453	>
1454	>	if (globals->haveTargetPressure())
1455	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1456	>	else{
1457	>	sprintf(painCave.errMsg,
1458	>	"SimSetup error: If you use a constant pressure\n"
1459	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1460	>	painCave.isFatal = 1;
1461	>	simError();
1462	>	}
1463	>
1464	>	if (globals->haveTauThermostat())
1465	>	myNPTi->setTauThermostat(globals->getTauThermostat());
1466	>	else{
1467	>	sprintf(painCave.errMsg,
1468	>	"SimSetup error: If you use an NPT\n"
1469	>	"\tensemble, you must set tauThermostat.\n");
1470	>	painCave.isFatal = 1;
1471	>	simError();
1472	>	}
1473	>
1474	>	if (globals->haveTauBarostat())
1475	>	myNPTi->setTauBarostat(globals->getTauBarostat());
1476	>	else{
1477	>	sprintf(painCave.errMsg,
1478	>	"SimSetup error: If you use an NPT\n"
1479	>	"\tensemble, you must set tauBarostat.\n");
1480	>	painCave.isFatal = 1;
1481	>	simError();
1482	>	}
1483	>
1484	>	info->the_integrator = myNPTi;
1485	>	break;
1486	>
1487	>	case NPTf_ENS:
1488	>	if (globals->haveZconstraints()){
1489	>	setupZConstraint(info[k]);
1490	>	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1491	>	}
1492	>	else
1493	>	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1494	>
1495	>	myNPTf->setTargetTemp(globals->getTargetTemp());
1496	>
1497	>	if (globals->haveTargetPressure())
1498	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1499	>	else{
1500	>	sprintf(painCave.errMsg,
1501	>	"SimSetup error: If you use a constant pressure\n"
1502	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1503	>	painCave.isFatal = 1;
1504	>	simError();
1505	>	}
1506	>
1507	>	if (globals->haveTauThermostat())
1508	>	myNPTf->setTauThermostat(globals->getTauThermostat());
1509	>
1510	>	else{
1511	>	sprintf(painCave.errMsg,
1512	>	"SimSetup error: If you use an NPT\n"
1513	>	"\tensemble, you must set tauThermostat.\n");
1514	>	painCave.isFatal = 1;
1515	>	simError();
1516	>	}
1517	>
1518	>	if (globals->haveTauBarostat())
1519	>	myNPTf->setTauBarostat(globals->getTauBarostat());
1520	>
1521	>	else{
1522	>	sprintf(painCave.errMsg,
1523	>	"SimSetup error: If you use an NPT\n"
1524	>	"\tensemble, you must set tauBarostat.\n");
1525	>	painCave.isFatal = 1;
1526	>	simError();
1527	>	}
1528	>
1529	>	info->the_integrator = myNPTf;
1530	>	break;
1531	>
1532	>	case NPTxyz_ENS:
1533	>	if (globals->haveZconstraints()){
1534	>	setupZConstraint(info[k]);
1535	>	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1536	>	}
1537	>	else
1538	>	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1539	>
1540	>	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1541	>
1542	>	if (globals->haveTargetPressure())
1543	>	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1544	>	else{
1545	>	sprintf(painCave.errMsg,
1546	>	"SimSetup error: If you use a constant pressure\n"
1547	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1548	>	painCave.isFatal = 1;
1549	>	simError();
1550	>	}
1551	>
1552	>	if (globals->haveTauThermostat())
1553	>	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1554	>	else{
1555	>	sprintf(painCave.errMsg,
1556	>	"SimSetup error: If you use an NPT\n"
1557	>	"\tensemble, you must set tauThermostat.\n");
1558	>	painCave.isFatal = 1;
1559	>	simError();
1560	>	}
1561	>
1562	>	if (globals->haveTauBarostat())
1563	>	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1564	>	else{
1565	>	sprintf(painCave.errMsg,
1566	>	"SimSetup error: If you use an NPT\n"
1567	>	"\tensemble, you must set tauBarostat.\n");
1568	>	painCave.isFatal = 1;
1569	>	simError();
1570	>	}
1571	>
1572	>	info->the_integrator = myNPTxyz;
1573	>	break;
1574	>
1575	>	default:
1576	>	sprintf(painCave.errMsg,
1577	>	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1578	>	painCave.isFatal = 1;
1579	>	simError();
1580	>	}
1581		}
1582		}
1583	+
1584	+	void SimSetup::initFortran(void){
1585	+	info[0].refreshSim();
1586	+
1587	+	if (!strcmp(info[0].mixingRule, "standard")){
1588	+	the_ff->initForceField(LB_MIXING_RULE);
1589	+	}
1590	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1591	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1592	+	}
1593	+	else{
1594	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1595	+	info[0].mixingRule);
1596	+	painCave.isFatal = 1;
1597	+	simError();
1598	+	}
1599	+
1600	+
1601	+	#ifdef IS_MPI
1602	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1603	+	MPIcheckPoint();
1604	+	#endif // is_mpi
1605	+	}
1606	+
1607	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1608	+	int nZConstraints;
1609	+	ZconStamp** zconStamp;
1610	+
1611	+	if (globals->haveZconstraintTime()){
1612	+	//add sample time of z-constraint  into SimInfo's property list
1613	+	DoubleData* zconsTimeProp = new DoubleData();
1614	+	zconsTimeProp->setID(ZCONSTIME_ID);
1615	+	zconsTimeProp->setData(globals->getZconsTime());
1616	+	theInfo.addProperty(zconsTimeProp);
1617	+	}
1618	+	else{
1619	+	sprintf(painCave.errMsg,
1620	+	"ZConstraint error: If you use a ZConstraint,\n"
1621	+	"\tyou must set zconsTime.\n");
1622	+	painCave.isFatal = 1;
1623	+	simError();
1624	+	}
1625	+
1626	+	//push zconsTol into siminfo, if user does not specify
1627	+	//value for zconsTol, a default value will be used
1628	+	DoubleData* zconsTol = new DoubleData();
1629	+	zconsTol->setID(ZCONSTOL_ID);
1630	+	if (globals->haveZconsTol()){
1631	+	zconsTol->setData(globals->getZconsTol());
1632	+	}
1633	+	else{
1634	+	double defaultZConsTol = 0.01;
1635	+	sprintf(painCave.errMsg,
1636	+	"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1637	+	"\tOOPSE will use a default value of %f.\n"
1638	+	"\tTo set the tolerance, use the zconsTol variable.\n",
1639	+	defaultZConsTol);
1640	+	painCave.isFatal = 0;
1641	+	simError();
1642	+
1643	+	zconsTol->setData(defaultZConsTol);
1644	+	}
1645	+	theInfo.addProperty(zconsTol);
1646	+
1647	+	//set Force Subtraction Policy
1648	+	StringData* zconsForcePolicy = new StringData();
1649	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1650	+
1651	+	if (globals->haveZconsForcePolicy()){
1652	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1653	+	}
1654	+	else{
1655	+	sprintf(painCave.errMsg,
1656	+	"ZConstraint Warning: No force subtraction policy was set.\n"
1657	+	"\tOOPSE will use PolicyByMass.\n"
1658	+	"\tTo set the policy, use the zconsForcePolicy variable.\n");
1659	+	painCave.isFatal = 0;
1660	+	simError();
1661	+	zconsForcePolicy->setData("BYMASS");
1662	+	}
1663	+
1664	+	theInfo.addProperty(zconsForcePolicy);
1665	+
1666	+	//Determine the name of ouput file and add it into SimInfo's property list
1667	+	//Be careful, do not use inFileName, since it is a pointer which
1668	+	//point to a string at master node, and slave nodes do not contain that string
1669	+
1670	+	string zconsOutput(theInfo.finalName);
1671	+
1672	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1673	+
1674	+	StringData* zconsFilename = new StringData();
1675	+	zconsFilename->setID(ZCONSFILENAME_ID);
1676	+	zconsFilename->setData(zconsOutput);
1677	+
1678	+	theInfo.addProperty(zconsFilename);
1679	+
1680	+	//setup index, pos and other parameters of z-constraint molecules
1681	+	nZConstraints = globals->getNzConstraints();
1682	+	theInfo.nZconstraints = nZConstraints;
1683	+
1684	+	zconStamp = globals->getZconStamp();
1685	+	ZConsParaItem tempParaItem;
1686	+
1687	+	ZConsParaData* zconsParaData = new ZConsParaData();
1688	+	zconsParaData->setID(ZCONSPARADATA_ID);
1689	+
1690	+	for (int i = 0; i < nZConstraints; i++){
1691	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1692	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1693	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1694	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1695	+
1696	+	zconsParaData->addItem(tempParaItem);
1697	+	}
1698	+
1699	+	//check the uniqueness of index
1700	+	if(!zconsParaData->isIndexUnique()){
1701	+	sprintf(painCave.errMsg,
1702	+	"ZConstraint Error: molIndex is not unique!\n");
1703	+	painCave.isFatal = 1;
1704	+	simError();
1705	+	}
1706	+
1707	+	//sort the parameters by index of molecules
1708	+	zconsParaData->sortByIndex();
1709	+
1710	+	//push data into siminfo, therefore, we can retrieve later
1711	+	theInfo.addProperty(zconsParaData);
1712	+	}
1713	+
1714	+	void SimSetup::makeMinimizer(){
1715	+
1716	+	OOPSEMinimizerBase* myOOPSEMinimizerBase;
1717	+	ObjFunctor1 * objFunc;
1718	+	OutputFunctor* outputFunc;
1719	+	ConcreteNLModel1* nlp;
1720	+	MinimizerParameterSet* param;
1721	+	ConjugateMinimizerBase* minimizer;
1722	+	int dim;
1723	+
1724	+	for (int i = 0; i < nInfo; i++){
1725	+	//creat
1726	+	myOOPSEMinimizerBase = new OOPSEMinimizerBase(&(info[i]), the_ff);
1727	+
1728	+	//creat the object functor;
1729	+	objFunc = (ObjFunctor1*) new ClassMemObjFunctor1<OOPSEMinimizerBase>
1730	+	(myOOPSEMinimizerBase, &OOPSEMinimizerBase::calcGradient);
1731	+
1732	+	//creat output functor;
1733	+	outputFunc =  new ClassMemOutputFunctor<OOPSEMinimizerBase>
1734	+	(myOOPSEMinimizerBase, &OOPSEMinimizerBase::output);
1735	+
1736	+	//creat nonlinear model
1737	+	dim = myOOPSEMinimizerBase->getDim();
1738	+	nlp = new ConcreteNLModel1(dim, objFunc);
1739	+
1740	+	//prepare parameter set for minimizer
1741	+	param = new MinimizerParameterSet();
1742	+	param->setDefaultParameter();
1743	+
1744	+	if (globals->haveMinimizer()){
1745	+	param->setFTol(globals->getMinFTol());
1746	+	}
1747	+
1748	+	if (globals->haveMinGTol()){
1749	+	param->setGTol(globals->getMinGTol());
1750	+	}
1751	+
1752	+	if (globals->haveMinMaxIter()){
1753	+	param->setMaxIteration(globals->getMinMaxIter());
1754	+	}
1755	+
1756	+	if (globals->haveMinWriteFrq()){
1757	+	param->setMaxIteration(globals->getMinMaxIter());
1758	+	}
1759	+
1760	+	if (globals->haveMinWriteFrq()){
1761	+	param->setWriteFrq(globals->getMinWriteFrq());
1762	+	}
1763	+
1764	+	if (globals->haveMinResetFrq()){
1765	+	param->setResetFrq(globals->getMinResetFrq());
1766	+	}
1767	+
1768	+	if (globals->haveMinLSMaxIter()){
1769	+	param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
1770	+	}
1771	+
1772	+	if (globals->haveMinLSTol()){
1773	+	param->setLineSearchTol(globals->getMinLSTol());
1774	+	}
1775	+
1776	+	//creat the minimizer
1777	+	minimizer = new PRCGMinimizer(nlp, param);
1778	+	minimizer->setLineSearchStrategy(nlp, GoldenSection);
1779	+	minimizer->setOutputFunctor(outputFunc);
1780	+
1781	+	//store the minimizer into simInfo
1782	+	info[i].the_minimizer = minimizer;
1783	+	info[i].has_minimizer = true;
1784	+	}
1785	+
1786	+	}

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