ViewVC Help

View File | Revision Log | Show Annotations | View Changeset | Root Listing

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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 378 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 1091 by tim, Tue Mar 16 19:22:56 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	+	#include "OOPSEMinimizer.hpp"
14
15		#ifdef IS_MPI
16		#include "mpiBASS.h"
17		#include "mpiSimulation.hpp"
18		#endif
19
20	+	// some defines for ensemble and Forcefield  cases
21	+
22	+	#define NVE_ENS        0
23	+	#define NVT_ENS        1
24	+	#define NPTi_ENS       2
25	+	#define NPTf_ENS       3
26	+	#define NPTxyz_ENS     4
27	+
28	+
29	+	#define FF_DUFF  0
30	+	#define FF_LJ    1
31	+	#define FF_EAM   2
32	+	#define FF_H2O   3
33	+
34	+	using namespace std;
35	+
36	+	/**
37	+	* Check whether dividend is divisble by divisor or not
38	+	*/
39	+	bool isDivisible(double dividend, double divisor){
40	+	double tolerance = 0.000001;
41	+	double quotient;
42	+	double diff;
43	+	int intQuotient;
44	+
45	+	quotient = dividend / divisor;
46	+
47	+	if (quotient < 0)
48	+	quotient = -quotient;
49	+
50	+	intQuotient = int (quotient + tolerance);
51	+
52	+	diff = fabs(fabs(dividend) - intQuotient  * fabs(divisor));
53	+
54	+	if (diff <= tolerance)
55	+	return true;
56	+	else
57	+	return false;
58	+	}
59	+
60		SimSetup::SimSetup(){
61	+
62	+	initSuspend = false;
63	+	isInfoArray = 0;
64	+	nInfo = 1;
65	+
66		stamps = new MakeStamps();
67		globals = new Globals();
68	<
68	>
69	>
70		#ifdef IS_MPI
71	<	strcpy( checkPointMsg, "SimSetup creation successful" );
71	>	strcpy(checkPointMsg, "SimSetup creation successful");
72		MPIcheckPoint();
73		#endif // IS_MPI
74		}
#	Line 27 | Line 78 | SimSetup::~SimSetup(){
78		delete globals;
79		}
80
81	<	void SimSetup::parseFile( char* fileName ){
81	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
82	>	info = the_info;
83	>	nInfo = theNinfo;
84	>	isInfoArray = 1;
85	>	initSuspend = true;
86	>	}
87
88	+
89	+	void SimSetup::parseFile(char* fileName){
90		#ifdef IS_MPI
91	<	if( worldRank == 0 ){
91	>	if (worldRank == 0){
92		#endif // is_mpi
93	<
93	>
94		inFileName = fileName;
95	<	set_interface_stamps( stamps, globals );
96	<
95	>	set_interface_stamps(stamps, globals);
96	>
97		#ifdef IS_MPI
98		mpiEventInit();
99		#endif
100
101	<	yacc_BASS( fileName );
101	>	yacc_BASS(fileName);
102
103		#ifdef IS_MPI
104		throwMPIEvent(NULL);
105		}
106	<	else receiveParse();
106	>	else{
107	>	receiveParse();
108	>	}
109		#endif
110
111		}
112
113		#ifdef IS_MPI
114		void SimSetup::receiveParse(void){
115	<
116	<	set_interface_stamps( stamps, globals );
117	<	mpiEventInit();
118	<	MPIcheckPoint();
59	<	mpiEventLoop();
60	<
115	>	set_interface_stamps(stamps, globals);
116	>	mpiEventInit();
117	>	MPIcheckPoint();
118	>	mpiEventLoop();
119		}
120
121		#endif // is_mpi
122
123	<	void SimSetup::createSim( void ){
123	>	void SimSetup::createSim(void){
124
125	<	MakeStamps *the_stamps;
68	<	Globals* the_globals;
69	<	int i, j;
125	>	// gather all of the information from the Bass file
126
127	<	// get the stamps and globals;
72	<	the_stamps = stamps;
73	<	the_globals = globals;
127	>	gatherInfo();
128
129	<	// 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();
129	>	// creation of complex system objects
130
131	<	// 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 );
131	>	sysObjectsCreation();
132
133	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
87	<	simnfo->usePBC = the_globals->getPBC();
88	<
133	>	// check on the post processing info
134
135	+	finalInfoCheck();
136
137	<	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	<	}
137	>	// initialize the system coordinates
138
139	<	#ifdef IS_MPI
140	<	strcpy( checkPointMsg, "ForceField creation successful" );
105	<	MPIcheckPoint();
106	<	#endif // is_mpi
139	>	if ( !initSuspend ){
140	>	initSystemCoords();
141
142	<
142	>	if( !(globals->getUseInitTime()) )
143	>	info[0].currentTime = 0.0;
144	>	}
145
146	<	// 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];
146	>	// make the output filenames
147
148	<	if( !the_globals->haveNMol() ){
116	<	// we don't have the total number of molecules, so we assume it is
117	<	// given in each component
148	>	makeOutNames();
149
150	<	tot_nmol = 0;
151	<	for( i=0; i<n_components; i++ ){
150	>	if (globals->haveMinimizer())
151	>	// make minimizer
152	>	makeMinimizer();
153	>	else
154	>	// make the integrator
155	>	makeIntegrator();
156	>
157	>	#ifdef IS_MPI
158	>	mpiSim->mpiRefresh();
159	>	#endif
160
161	<	if( !the_components[i]->haveNMol() ){
123	<	// we have a problem
124	<	sprintf( painCave.errMsg,
125	<	"SimSetup Error. No global NMol or component NMol"
126	<	" given. Cannot calculate the number of atoms.\n" );
127	<	painCave.isFatal = 1;
128	<	simError();
129	<	}
161	>	// initialize the Fortran
162
163	<	tot_nmol += the_components[i]->getNMol();
164	<	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	<	}
163	>	initFortran();
164	>	}
165
160	–	#ifdef IS_MPI
161	–	strcpy( checkPointMsg, "Have the number of components" );
162	–	MPIcheckPoint();
163	–	#endif // is_mpi
166
167	<	// make an array of molecule stamps that match the components used.
168	<	// also extract the used stamps out into a separate linked list
167	>	void SimSetup::makeMolecules(void){
168	>	int k;
169	>	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
170	>	molInit molInfo;
171	>	DirectionalAtom* dAtom;
172	>	LinkedAssign* extras;
173	>	LinkedAssign* current_extra;
174	>	AtomStamp* currentAtom;
175	>	BondStamp* currentBond;
176	>	BendStamp* currentBend;
177	>	TorsionStamp* currentTorsion;
178
179	<	simnfo->nComponents = n_components;
180	<	simnfo->componentsNmol = components_nmol;
181	<	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++ ){
179	>	bond_pair* theBonds;
180	>	bend_set* theBends;
181	>	torsion_set* theTorsions;
182
183	<	id = the_components[i]->getType();
179	<	comp_stamps[i] = NULL;
180	<
181	<	// check to make sure the component isn't already in the list
183	>	//init the forceField paramters
184
185	<	comp_stamps[i] = headStamp->match( id );
184	<	if( comp_stamps[i] == NULL ){
185	<
186	<	// extract the component from the list;
187	<
188	<	currentStamp = the_stamps->extractMolStamp( id );
189	<	if( currentStamp == NULL ){
190	<	sprintf( painCave.errMsg,
191	<	"SimSetup error: Component \"%s\" was not found in the "
192	<	"list of declared molecules\n",
193	<	id );
194	<	painCave.isFatal = 1;
195	<	simError();
196	<	}
197	<
198	<	headStamp->add( currentStamp );
199	<	comp_stamps[i] = headStamp->match( id );
200	<	}
201	<	}
185	>	the_ff->readParams();
186
203	–	#ifdef IS_MPI
204	–	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
205	–	MPIcheckPoint();
206	–	#endif // is_mpi
207	–
187
188	+	// init the atoms
189
190	+	double phi, theta, psi;
191	+	double sux, suy, suz;
192	+	double Axx, Axy, Axz, Ayx, Ayy, Ayz, Azx, Azy, Azz;
193	+	double ux, uy, uz, u, uSqr;
194
195	<	// caclulate the number of atoms, bonds, bends and torsions
195	>	for (k = 0; k < nInfo; k++){
196	>	the_ff->setSimInfo(&(info[k]));
197
198	<	tot_atoms = 0;
199	<	tot_bonds = 0;
200	<	tot_bends = 0;
201	<	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	<	}
198	>	atomOffset = 0;
199	>	excludeOffset = 0;
200	>	for (i = 0; i < info[k].n_mol; i++){
201	>	stampID = info[k].molecules[i].getStampID();
202
203	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
203	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
204	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
205	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
206	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
207	>	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
208
209	<	simnfo->n_atoms = tot_atoms;
210	<	simnfo->n_bonds = tot_bonds;
211	<	simnfo->n_bends = tot_bends;
212	<	simnfo->n_torsions = tot_torsions;
213	<	simnfo->n_SRI = tot_SRI;
232	<	simnfo->n_mol = tot_nmol;
209	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
210	>	molInfo.myExcludes = &(info[k].excludes[excludeOffset]);
211	>	molInfo.myBonds = new Bond * [molInfo.nBonds];
212	>	molInfo.myBends = new Bend * [molInfo.nBends];
213	>	molInfo.myTorsions = new Torsion * [molInfo.nTorsions];
214
215	<
216	<	#ifdef IS_MPI
215	>	theBonds = new bond_pair[molInfo.nBonds];
216	>	theBends = new bend_set[molInfo.nBends];
217	>	theTorsions = new torsion_set[molInfo.nTorsions];
218
219	<	// divide the molecules among processors here.
238	<
239	<	mpiSim = new mpiSimulation( simnfo );
240	<
241	<
219	>	// make the Atoms
220
221	<	globalIndex = mpiSim->divideLabor();
221	>	for (j = 0; j < molInfo.nAtoms; j++){
222	>	currentAtom = comp_stamps[stampID]->getAtom(j);
223	>	if (currentAtom->haveOrientation()){
224	>	dAtom = new DirectionalAtom((j + atomOffset),
225	>	info[k].getConfiguration());
226	>	info[k].n_oriented++;
227	>	molInfo.myAtoms[j] = dAtom;
228
229	+	// Directional Atoms have standard unit vectors which are oriented
230	+	// in space using the three Euler angles.  We assume the standard
231	+	// unit vector was originally along the z axis below.
232
233	+	phi = currentAtom->getEulerPhi() * M_PI / 180.0;
234	+	theta = currentAtom->getEulerTheta() * M_PI / 180.0;
235	+	psi = currentAtom->getEulerPsi()* M_PI / 180.0;
236	+
237	+	Axx = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi));
238	+	Axy = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi));
239	+	Axz = sin(theta) * sin(psi);
240	+
241	+	Ayx = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi));
242	+	Ayy = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi));
243	+	Ayz = sin(theta) * cos(psi);
244	+
245	+	Azx = sin(phi) * sin(theta);
246	+	Azy = -cos(phi) * sin(theta);
247	+	Azz = cos(theta);
248
249	<	// set up the local variables
250	<
251	<	int localMol, allMol;
250	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
251	<
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++ ){
249	>	sux = 0.0;
250	>	suy = 0.0;
251	>	suz = 1.0;
252
253	<	for( j=0; j<components_nmol[i]; j++ ){
254	<
255	<	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	<
253	>	ux = (Axx * sux) + (Ayx * suy) + (Azx * suz);
254	>	uy = (Axy * sux) + (Ayy * suy) + (Azy * suz);
255	>	uz = (Axz * sux) + (Ayz * suy) + (Azz * suz);
256
257	<	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	<	}
257	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
258
259	<	simnfo->n_bonds = local_bonds;
260	<	simnfo->n_bends = local_bends;
261	<	simnfo->n_torsions = local_torsions;
262	<	simnfo->n_SRI = local_SRI;
293	<	simnfo->n_mol = localMol;
259	>	u = sqrt(uSqr);
260	>	ux = ux / u;
261	>	uy = uy / u;
262	>	uz = uz / u;
263
264	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
265	<	MPIcheckPoint();
266	<
267	<
264	>	dAtom->setSUx(ux);
265	>	dAtom->setSUy(uy);
266	>	dAtom->setSUz(uz);
267	>	}
268	>	else{
269	>	molInfo.myAtoms[j] = new GeneralAtom((j + atomOffset),
270	>	info[k].getConfiguration());
271	>	}
272	>	molInfo.myAtoms[j]->setType(currentAtom->getType());
273	>
274	>	#ifdef IS_MPI
275	>
276	>	molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
277	>
278		#endif // is_mpi
279	<
279	>	}
280
281	<	// create the atom and short range interaction arrays
281	>	// make the bonds
282	>	for (j = 0; j < molInfo.nBonds; j++){
283	>	currentBond = comp_stamps[stampID]->getBond(j);
284	>	theBonds[j].a = currentBond->getA() + atomOffset;
285	>	theBonds[j].b = currentBond->getB() + atomOffset;
286
287	<	Atom::createArrays(simnfo->n_atoms);
288	<	the_atoms = new Atom*[simnfo->n_atoms];
306	<	the_molecules = new Molecule[simnfo->n_mol];
287	>	exI = theBonds[j].a;
288	>	exJ = theBonds[j].b;
289
290	+	// exclude_I must always be the smaller of the pair
291	+	if (exI > exJ){
292	+	tempEx = exI;
293	+	exI = exJ;
294	+	exJ = tempEx;
295	+	}
296	+	#ifdef IS_MPI
297	+	tempEx = exI;
298	+	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
299	+	tempEx = exJ;
300	+	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
301
302	<	if( simnfo->n_SRI ){
303	<	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;
302	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
303	>	#else  // isn't MPI
304
305	<	simnfo->n_exclude = 1;
306	<	}
305	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
306	>	#endif  //is_mpi
307	>	}
308	>	excludeOffset += molInfo.nBonds;
309
310	<	// set the arrays into the SimInfo object
310	>	//make the bends
311	>	for (j = 0; j < molInfo.nBends; j++){
312	>	currentBend = comp_stamps[stampID]->getBend(j);
313	>	theBends[j].a = currentBend->getA() + atomOffset;
314	>	theBends[j].b = currentBend->getB() + atomOffset;
315	>	theBends[j].c = currentBend->getC() + atomOffset;
316
317	<	simnfo->atoms = the_atoms;
318	<	simnfo->sr_interactions = the_sris;
319	<	simnfo->nGlobalExcludes = 0;
331	<	simnfo->excludes = the_excludes;
317	>	if (currentBend->haveExtras()){
318	>	extras = currentBend->getExtras();
319	>	current_extra = extras;
320
321	+	while (current_extra != NULL){
322	+	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
323	+	switch (current_extra->getType()){
324	+	case 0:
325	+	theBends[j].ghost = current_extra->getInt() + atomOffset;
326	+	theBends[j].isGhost = 1;
327	+	break;
328
329	<	// get some of the tricky things that may still be in the globals
329	>	case 1:
330	>	theBends[j].ghost = (int) current_extra->getDouble() +
331	>	atomOffset;
332	>	theBends[j].isGhost = 1;
333	>	break;
334
335	<	if( simnfo->n_dipoles ){
335	>	default:
336	>	sprintf(painCave.errMsg,
337	>	"SimSetup Error: ghostVectorSource was neither a "
338	>	"double nor an int.\n"
339	>	"-->Bend[%d] in %s\n",
340	>	j, comp_stamps[stampID]->getID());
341	>	painCave.isFatal = 1;
342	>	simError();
343	>	}
344	>	}
345	>	else{
346	>	sprintf(painCave.errMsg,
347	>	"SimSetup Error: unhandled bend assignment:\n"
348	>	"    -->%s in Bend[%d] in %s\n",
349	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
350	>	painCave.isFatal = 1;
351	>	simError();
352	>	}
353
354	<	if( !the_globals->haveRRF() ){
355	<	sprintf( painCave.errMsg,
356	<	"SimSetup Error, system has dipoles, but no rRF was set.\n");
341	<	painCave.isFatal = 1;
342	<	simError();
343	<	}
344	<	if( !the_globals->haveDielectric() ){
345	<	sprintf( painCave.errMsg,
346	<	"SimSetup Error, system has dipoles, but no"
347	<	" dielectric was set.\n" );
348	<	painCave.isFatal = 1;
349	<	simError();
350	<	}
354	>	current_extra = current_extra->getNext();
355	>	}
356	>	}
357
358	<	simnfo->rRF        = the_globals->getRRF();
359	<	simnfo->dielectric = the_globals->getDielectric();
360	<	}
358	>	if (!theBends[j].isGhost){
359	>	exI = theBends[j].a;
360	>	exJ = theBends[j].c;
361	>	}
362	>	else{
363	>	exI = theBends[j].a;
364	>	exJ = theBends[j].b;
365	>	}
366
367	+	// exclude_I must always be the smaller of the pair
368	+	if (exI > exJ){
369	+	tempEx = exI;
370	+	exI = exJ;
371	+	exJ = tempEx;
372	+	}
373		#ifdef IS_MPI
374	<	strcpy( checkPointMsg, "rRf and dielectric check out" );
375	<	MPIcheckPoint();
376	<	#endif // is_mpi
377	<
361	<	if( the_globals->haveBox() ){
362	<	simnfo->box_x = the_globals->getBox();
363	<	simnfo->box_y = the_globals->getBox();
364	<	simnfo->box_z = the_globals->getBox();
365	<	}
366	<	else if( the_globals->haveDensity() ){
374	>	tempEx = exI;
375	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
376	>	tempEx = exJ;
377	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
378
379	<	double vol;
380	<	vol = (double)tot_nmol / the_globals->getDensity();
381	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
382	<	simnfo->box_y = simnfo->box_x;
383	<	simnfo->box_z = simnfo->box_x;
384	<	}
374	<	else{
375	<	if( !the_globals->haveBoxX() ){
376	<	sprintf( painCave.errMsg,
377	<	"SimSetup error, no periodic BoxX size given.\n" );
378	<	painCave.isFatal = 1;
379	<	simError();
380	<	}
381	<	simnfo->box_x = the_globals->getBoxX();
379	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
380	>	#else  // isn't MPI
381	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
382	>	#endif  //is_mpi
383	>	}
384	>	excludeOffset += molInfo.nBends;
385
386	<	if( !the_globals->haveBoxY() ){
387	<	sprintf( painCave.errMsg,
388	<	"SimSetup error, no periodic BoxY size given.\n" );
389	<	painCave.isFatal = 1;
390	<	simError();
391	<	}
389	<	simnfo->box_y = the_globals->getBoxY();
386	>	for (j = 0; j < molInfo.nTorsions; j++){
387	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
388	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
389	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
390	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
391	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
392
393	<	if( !the_globals->haveBoxZ() ){
394	<	sprintf( painCave.errMsg,
395	<	"SimSetup error, no periodic BoxZ size given.\n" );
396	<	painCave.isFatal = 1;
397	<	simError();
393	>	exI = theTorsions[j].a;
394	>	exJ = theTorsions[j].d;
395	>
396	>	// exclude_I must always be the smaller of the pair
397	>	if (exI > exJ){
398	>	tempEx = exI;
399	>	exI = exJ;
400	>	exJ = tempEx;
401	>	}
402	>	#ifdef IS_MPI
403	>	tempEx = exI;
404	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
405	>	tempEx = exJ;
406	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
407	>
408	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
409	>	#else  // isn't MPI
410	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
411	>	#endif  //is_mpi
412	>	}
413	>	excludeOffset += molInfo.nTorsions;
414	>
415	>
416	>	// send the arrays off to the forceField for init.
417	>
418	>	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
419	>	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
420	>	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
421	>	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
422	>	theTorsions);
423	>
424	>
425	>	info[k].molecules[i].initialize(molInfo);
426	>
427	>
428	>	atomOffset += molInfo.nAtoms;
429	>	delete[] theBonds;
430	>	delete[] theBends;
431	>	delete[] theTorsions;
432		}
397	–	simnfo->box_z = the_globals->getBoxZ();
433		}
434
435		#ifdef IS_MPI
436	<	strcpy( checkPointMsg, "Box size set up" );
436	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
437		MPIcheckPoint();
438		#endif // is_mpi
439
440	+	// clean up the forcefield
441
442	<	// initialize the arrays
442	>	the_ff->calcRcut();
443	>	the_ff->cleanMe();
444	>	}
445
446	<	the_ff->setSimInfo( simnfo );
446	>	void SimSetup::initFromBass(void){
447	>	int i, j, k;
448	>	int n_cells;
449	>	double cellx, celly, cellz;
450	>	double temp1, temp2, temp3;
451	>	int n_per_extra;
452	>	int n_extra;
453	>	int have_extra, done;
454
455	<	makeAtoms();
456	<	simnfo->identArray = new int[simnfo->n_atoms];
457	<	for(i=0; i<simnfo->n_atoms; i++){
458	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
455	>	double vel[3];
456	>	vel[0] = 0.0;
457	>	vel[1] = 0.0;
458	>	vel[2] = 0.0;
459	>
460	>	temp1 = (double) tot_nmol / 4.0;
461	>	temp2 = pow(temp1, (1.0 / 3.0));
462	>	temp3 = ceil(temp2);
463	>
464	>	have_extra = 0;
465	>	if (temp2 < temp3){
466	>	// we have a non-complete lattice
467	>	have_extra = 1;
468	>
469	>	n_cells = (int) temp3 - 1;
470	>	cellx = info[0].boxL[0] / temp3;
471	>	celly = info[0].boxL[1] / temp3;
472	>	cellz = info[0].boxL[2] / temp3;
473	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
474	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
475	>	n_per_extra = (int) ceil(temp1);
476	>
477	>	if (n_per_extra > 4){
478	>	sprintf(painCave.errMsg,
479	>	"SimSetup error. There has been an error in constructing"
480	>	" the non-complete lattice.\n");
481	>	painCave.isFatal = 1;
482	>	simError();
483	>	}
484		}
485	<
486	<	if( tot_bonds ){
487	<	makeBonds();
485	>	else{
486	>	n_cells = (int) temp3;
487	>	cellx = info[0].boxL[0] / temp3;
488	>	celly = info[0].boxL[1] / temp3;
489	>	cellz = info[0].boxL[2] / temp3;
490		}
491
492	<	if( tot_bends ){
493	<	makeBends();
494	<	}
492	>	current_mol = 0;
493	>	current_comp_mol = 0;
494	>	current_comp = 0;
495	>	current_atom_ndx = 0;
496
497	<	if( tot_torsions ){
498	<	makeTorsions();
499	<	}
497	>	for (i = 0; i < n_cells ; i++){
498	>	for (j = 0; j < n_cells; j++){
499	>	for (k = 0; k < n_cells; k++){
500	>	makeElement(i * cellx, j * celly, k * cellz);
501
502	+	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
503
504	+	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
505
506	+	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
507	+	}
508	+	}
509	+	}
510
511	+	if (have_extra){
512	+	done = 0;
513
514	+	int start_ndx;
515	+	for (i = 0; i < (n_cells + 1) && !done; i++){
516	+	for (j = 0; j < (n_cells + 1) && !done; j++){
517	+	if (i < n_cells){
518	+	if (j < n_cells){
519	+	start_ndx = n_cells;
520	+	}
521	+	else
522	+	start_ndx = 0;
523	+	}
524	+	else
525	+	start_ndx = 0;
526
527	<	if( the_globals->haveInitialConfig() ){
528	<
529	<	InitializeFromFile* fileInit;
436	<	#ifdef IS_MPI // is_mpi
437	<	if( worldRank == 0 ){
438	<	#endif //is_mpi
439	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
440	<	#ifdef IS_MPI
441	<	}else fileInit = new InitializeFromFile( NULL );
442	<	#endif
443	<	fileInit->read_xyz( simnfo ); // default velocities on
527	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
528	>	makeElement(i * cellx, j * celly, k * cellz);
529	>	done = (current_mol >= tot_nmol);
530
531	<	delete fileInit;
532	<	}
533	<	else{
531	>	if (!done && n_per_extra > 1){
532	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
533	>	k * cellz);
534	>	done = (current_mol >= tot_nmol);
535	>	}
536
537	<	#ifdef IS_MPI
537	>	if (!done && n_per_extra > 2){
538	>	makeElement(i * cellx, j * celly + 0.5 * celly,
539	>	k * cellz + 0.5 * cellz);
540	>	done = (current_mol >= tot_nmol);
541	>	}
542
543	<	// no init from bass
544	<
545	<	sprintf( painCave.errMsg,
546	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
547	<	painCave.isFatal;
548	<	simError();
549	<
550	<	#else
543	>	if (!done && n_per_extra > 3){
544	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
545	>	k * cellz + 0.5 * cellz);
546	>	done = (current_mol >= tot_nmol);
547	>	}
548	>	}
549	>	}
550	>	}
551	>	}
552
553	<	initFromBass();
553	>	for (i = 0; i < info[0].n_atoms; i++){
554	>	info[0].atoms[i]->setVel(vel);
555	>	}
556	>	}
557
558	+	void SimSetup::makeElement(double x, double y, double z){
559	+	int k;
560	+	AtomStamp* current_atom;
561	+	DirectionalAtom* dAtom;
562	+	double rotMat[3][3];
563	+	double pos[3];
564
565	<	#endif
566	<	}
565	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
566	>	current_atom = comp_stamps[current_comp]->getAtom(k);
567	>	if (!current_atom->havePosition()){
568	>	sprintf(painCave.errMsg,
569	>	"SimSetup:initFromBass error.\n"
570	>	"\tComponent %s, atom %s does not have a position specified.\n"
571	>	"\tThe initialization routine is unable to give a start"
572	>	" position.\n",
573	>	comp_stamps[current_comp]->getID(), current_atom->getType());
574	>	painCave.isFatal = 1;
575	>	simError();
576	>	}
577
578	<	#ifdef IS_MPI
579	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
580	<	MPIcheckPoint();
469	<	#endif // is_mpi
578	>	pos[0] = x + current_atom->getPosX();
579	>	pos[1] = y + current_atom->getPosY();
580	>	pos[2] = z + current_atom->getPosZ();
581
582	+	info[0].atoms[current_atom_ndx]->setPos(pos);
583
584	<
585	<
474	<
584	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
585	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
586
587	<
588	<	#ifdef IS_MPI
589	<	if( worldRank == 0 ){
590	<	#endif // is_mpi
591	<
592	<	if( the_globals->haveFinalConfig() ){
593	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
587	>	rotMat[0][0] = 1.0;
588	>	rotMat[0][1] = 0.0;
589	>	rotMat[0][2] = 0.0;
590	>
591	>	rotMat[1][0] = 0.0;
592	>	rotMat[1][1] = 1.0;
593	>	rotMat[1][2] = 0.0;
594	>
595	>	rotMat[2][0] = 0.0;
596	>	rotMat[2][1] = 0.0;
597	>	rotMat[2][2] = 1.0;
598	>
599	>	dAtom->setA(rotMat);
600		}
484	–	else{
485	–	strcpy( simnfo->finalName, inFileName );
486	–	char* endTest;
487	–	int nameLength = strlen( simnfo->finalName );
488	–	endTest = &(simnfo->finalName[nameLength - 5]);
489	–	if( !strcmp( endTest, ".bass" ) ){
490	–	strcpy( endTest, ".eor" );
491	–	}
492	–	else if( !strcmp( endTest, ".BASS" ) ){
493	–	strcpy( endTest, ".eor" );
494	–	}
495	–	else{
496	–	endTest = &(simnfo->finalName[nameLength - 4]);
497	–	if( !strcmp( endTest, ".bss" ) ){
498	–	strcpy( endTest, ".eor" );
499	–	}
500	–	else if( !strcmp( endTest, ".mdl" ) ){
501	–	strcpy( endTest, ".eor" );
502	–	}
503	–	else{
504	–	strcat( simnfo->finalName, ".eor" );
505	–	}
506	–	}
507	–	}
508	–
509	–	// make the sample and status out names
510	–
511	–	strcpy( simnfo->sampleName, inFileName );
512	–	char* endTest;
513	–	int nameLength = strlen( simnfo->sampleName );
514	–	endTest = &(simnfo->sampleName[nameLength - 5]);
515	–	if( !strcmp( endTest, ".bass" ) ){
516	–	strcpy( endTest, ".dump" );
517	–	}
518	–	else if( !strcmp( endTest, ".BASS" ) ){
519	–	strcpy( endTest, ".dump" );
520	–	}
521	–	else{
522	–	endTest = &(simnfo->sampleName[nameLength - 4]);
523	–	if( !strcmp( endTest, ".bss" ) ){
524	–	strcpy( endTest, ".dump" );
525	–	}
526	–	else if( !strcmp( endTest, ".mdl" ) ){
527	–	strcpy( endTest, ".dump" );
528	–	}
529	–	else{
530	–	strcat( simnfo->sampleName, ".dump" );
531	–	}
532	–	}
533	–
534	–	strcpy( simnfo->statusName, inFileName );
535	–	nameLength = strlen( simnfo->statusName );
536	–	endTest = &(simnfo->statusName[nameLength - 5]);
537	–	if( !strcmp( endTest, ".bass" ) ){
538	–	strcpy( endTest, ".stat" );
539	–	}
540	–	else if( !strcmp( endTest, ".BASS" ) ){
541	–	strcpy( endTest, ".stat" );
542	–	}
543	–	else{
544	–	endTest = &(simnfo->statusName[nameLength - 4]);
545	–	if( !strcmp( endTest, ".bss" ) ){
546	–	strcpy( endTest, ".stat" );
547	–	}
548	–	else if( !strcmp( endTest, ".mdl" ) ){
549	–	strcpy( endTest, ".stat" );
550	–	}
551	–	else{
552	–	strcat( simnfo->statusName, ".stat" );
553	–	}
554	–	}
555	–
556	–	#ifdef IS_MPI
557	–	}
558	–	#endif // is_mpi
559	–
560	–	// set the status, sample, and themal kick times
561	–
562	–	if( the_globals->haveSampleTime() ){
563	–	simnfo->sampleTime = the_globals->getSampleTime();
564	–	simnfo->statusTime = simnfo->sampleTime;
565	–	simnfo->thermalTime = simnfo->sampleTime;
566	–	}
567	–	else{
568	–	simnfo->sampleTime = the_globals->getRunTime();
569	–	simnfo->statusTime = simnfo->sampleTime;
570	–	simnfo->thermalTime = simnfo->sampleTime;
571	–	}
601
602	<	if( the_globals->haveStatusTime() ){
574	<	simnfo->statusTime = the_globals->getStatusTime();
602	>	current_atom_ndx++;
603		}
604
605	<	if( the_globals->haveThermalTime() ){
606	<	simnfo->thermalTime = the_globals->getThermalTime();
605	>	current_mol++;
606	>	current_comp_mol++;
607	>
608	>	if (current_comp_mol >= components_nmol[current_comp]){
609	>	current_comp_mol = 0;
610	>	current_comp++;
611		}
612	+	}
613
581	–	// check for the temperature set flag
614
615	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
615	>	void SimSetup::gatherInfo(void){
616	>	int i;
617
618	+	ensembleCase = -1;
619	+	ffCase = -1;
620
621	<	//   // make the longe range forces and the integrator
621	>	// set the easy ones first
622
623	<	//   new AllLong( simnfo );
623	>	for (i = 0; i < nInfo; i++){
624	>	info[i].target_temp = globals->getTargetTemp();
625	>	info[i].dt = globals->getDt();
626	>	info[i].run_time = globals->getRunTime();
627	>	}
628	>	n_components = globals->getNComponents();
629
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 );
593	–	if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
630
631	+	// get the forceField
632
633	+	strcpy(force_field, globals->getForceField());
634
635	<	// initialize the Fortran
636	<
599	<	simnfo->refreshSim();
600	<
601	<	if( !strcmp( simnfo->mixingRule, "standard") ){
602	<	the_ff->initForceField( LB_MIXING_RULE );
635	>	if (!strcasecmp(force_field, "DUFF")){
636	>	ffCase = FF_DUFF;
637		}
638	<	else if( !strcmp( simnfo->mixingRule, "explicit") ){
639	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
638	>	else if (!strcasecmp(force_field, "LJ")){
639	>	ffCase = FF_LJ;
640		}
641	+	else if (!strcasecmp(force_field, "EAM")){
642	+	ffCase = FF_EAM;
643	+	}
644	+	else if (!strcasecmp(force_field, "WATER")){
645	+	ffCase = FF_H2O;
646	+	}
647		else{
648	<	sprintf( painCave.errMsg,
649	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
650	<	simnfo->mixingRule );
651	<	painCave.isFatal = 1;
612	<	simError();
648	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
649	>	force_field);
650	>	painCave.isFatal = 1;
651	>	simError();
652		}
653
654	+	// get the ensemble
655
656	<	#ifdef IS_MPI
617	<	strcpy( checkPointMsg,
618	<	"Successfully intialized the mixingRule for Fortran." );
619	<	MPIcheckPoint();
620	<	#endif // is_mpi
621	<	}
656	>	strcpy(ensemble, globals->getEnsemble());
657
658	<	void SimSetup::makeAtoms( void ){
658	>	if (!strcasecmp(ensemble, "NVE")){
659	>	ensembleCase = NVE_ENS;
660	>	}
661	>	else if (!strcasecmp(ensemble, "NVT")){
662	>	ensembleCase = NVT_ENS;
663	>	}
664	>	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
665	>	ensembleCase = NPTi_ENS;
666	>	}
667	>	else if (!strcasecmp(ensemble, "NPTf")){
668	>	ensembleCase = NPTf_ENS;
669	>	}
670	>	else if (!strcasecmp(ensemble, "NPTxyz")){
671	>	ensembleCase = NPTxyz_ENS;
672	>	}
673	>	else{
674	>	sprintf(painCave.errMsg,
675	>	"SimSetup Warning. Unrecognized Ensemble -> %s \n"
676	>	"\treverting to NVE for this simulation.\n",
677	>	ensemble);
678	>	painCave.isFatal = 0;
679	>	simError();
680	>	strcpy(ensemble, "NVE");
681	>	ensembleCase = NVE_ENS;
682	>	}
683
684	<	int i, j, k, index;
685	<	double ux, uy, uz, uSqr, u;
627	<	AtomStamp* current_atom;
684	>	for (i = 0; i < nInfo; i++){
685	>	strcpy(info[i].ensemble, ensemble);
686
687	<	DirectionalAtom* dAtom;
630	<	int molIndex, molStart, molEnd, nMemb, lMolIndex;
687	>	// get the mixing rule
688
689	<	lMolIndex = 0;
690	<	molIndex = 0;
691	<	index = 0;
635	<	for( i=0; i<n_components; i++ ){
689	>	strcpy(info[i].mixingRule, globals->getMixingRule());
690	>	info[i].usePBC = globals->getPBC();
691	>	}
692
693	<	for( j=0; j<components_nmol[i]; j++ ){
693	>	// get the components and calculate the tot_nMol and indvidual n_mol
694
695	<	#ifdef IS_MPI
696	<	if( mpiSim->getMyMolStart() <= molIndex &&
641	<	molIndex <= mpiSim->getMyMolEnd() ){
642	<	#endif // is_mpi
695	>	the_components = globals->getComponents();
696	>	components_nmol = new int[n_components];
697
644	–	molStart = index;
645	–	nMemb = comp_stamps[i]->getNAtoms();
646	–	for( k=0; k<comp_stamps[i]->getNAtoms(); k++ ){
647	–
648	–	current_atom = comp_stamps[i]->getAtom( k );
649	–	if( current_atom->haveOrientation() ){
650	–
651	–	dAtom = new DirectionalAtom(index);
652	–	simnfo->n_oriented++;
653	–	the_atoms[index] = dAtom;
654	–
655	–	ux = current_atom->getOrntX();
656	–	uy = current_atom->getOrntY();
657	–	uz = current_atom->getOrntZ();
658	–
659	–	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
660	–
661	–	u = sqrt( uSqr );
662	–	ux = ux / u;
663	–	uy = uy / u;
664	–	uz = uz / u;
665	–
666	–	dAtom->setSUx( ux );
667	–	dAtom->setSUy( uy );
668	–	dAtom->setSUz( uz );
669	–	}
670	–	else{
671	–	the_atoms[index] = new GeneralAtom(index);
672	–	}
673	–	the_atoms[index]->setType( current_atom->getType() );
674	–	the_atoms[index]->setIndex( index );
675	–
676	–	// increment the index and repeat;
677	–	index++;
678	–	}
679	–
680	–	molEnd = index -1;
681	–	the_molecules[lMolIndex].setNMembers( nMemb );
682	–	the_molecules[lMolIndex].setStartAtom( molStart );
683	–	the_molecules[lMolIndex].setEndAtom( molEnd );
684	–	the_molecules[lMolIndex].setStampID( i );
685	–	lMolIndex++;
698
699	<	#ifdef IS_MPI
699	>	if (!globals->haveNMol()){
700	>	// we don't have the total number of molecules, so we assume it is
701	>	// given in each component
702	>
703	>	tot_nmol = 0;
704	>	for (i = 0; i < n_components; i++){
705	>	if (!the_components[i]->haveNMol()){
706	>	// we have a problem
707	>	sprintf(painCave.errMsg,
708	>	"SimSetup Error. No global NMol or component NMol given.\n"
709	>	"\tCannot calculate the number of atoms.\n");
710	>	painCave.isFatal = 1;
711	>	simError();
712		}
713	<	#endif //is_mpi
714	<
715	<	molIndex++;
713	>
714	>	tot_nmol += the_components[i]->getNMol();
715	>	components_nmol[i] = the_components[i]->getNMol();
716		}
717		}
718	+	else{
719	+	sprintf(painCave.errMsg,
720	+	"SimSetup error.\n"
721	+	"\tSorry, the ability to specify total"
722	+	" nMols and then give molfractions in the components\n"
723	+	"\tis not currently supported."
724	+	" Please give nMol in the components.\n");
725	+	painCave.isFatal = 1;
726	+	simError();
727	+	}
728
729	<	#ifdef IS_MPI
730	<	for( i=0; i<mpiSim->getMyNlocal(); i++ ) the_atoms[i]->setGlobalIndex( globalIndex[i] );
731	<
732	<	delete[] globalIndex;
729	>	//check whether sample time, status time, thermal time and reset time are divisble by dt
730	>	if (!isDivisible(globals->getSampleTime(), globals->getDt())){
731	>	sprintf(painCave.errMsg,
732	>	"Sample time is not divisible by dt.\n"
733	>	"\tThis will result in samples that are not uniformly\n"
734	>	"\tdistributed in time.  If this is a problem, change\n"
735	>	"\tyour sampleTime variable.\n");
736	>	painCave.isFatal = 0;
737	>	simError();
738	>	}
739
740	<	mpiSim->mpiRefresh();
741	<	#endif //IS_MPI
742	<
743	<	the_ff->initializeAtoms();
744	<	}
740	>	if (globals->haveStatusTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
741	>	sprintf(painCave.errMsg,
742	>	"Status time is not divisible by dt.\n"
743	>	"\tThis will result in status reports that are not uniformly\n"
744	>	"\tdistributed in time.  If this is a problem, change \n"
745	>	"\tyour statusTime variable.\n");
746	>	painCave.isFatal = 0;
747	>	simError();
748	>	}
749
750	<	void SimSetup::makeBonds( void ){
750	>	if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
751	>	sprintf(painCave.errMsg,
752	>	"Thermal time is not divisible by dt.\n"
753	>	"\tThis will result in thermalizations that are not uniformly\n"
754	>	"\tdistributed in time.  If this is a problem, change \n"
755	>	"\tyour thermalTime variable.\n");
756	>	painCave.isFatal = 0;
757	>	simError();
758	>	}
759
760	<	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
761	<	bond_pair* the_bonds;
762	<	BondStamp* current_bond;
760	>	if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
761	>	sprintf(painCave.errMsg,
762	>	"Reset time is not divisible by dt.\n"
763	>	"\tThis will result in integrator resets that are not uniformly\n"
764	>	"\tdistributed in time.  If this is a problem, change\n"
765	>	"\tyour resetTime variable.\n");
766	>	painCave.isFatal = 0;
767	>	simError();
768	>	}
769
770	<	the_bonds = new bond_pair[tot_bonds];
713	<	index = 0;
714	<	offset = 0;
715	<	molIndex = 0;
770	>	// set the status, sample, and thermal kick times
771
772	<	for( i=0; i<n_components; i++ ){
772	>	for (i = 0; i < nInfo; i++){
773	>	if (globals->haveSampleTime()){
774	>	info[i].sampleTime = globals->getSampleTime();
775	>	info[i].statusTime = info[i].sampleTime;
776	>	info[i].thermalTime = info[i].sampleTime;
777	>	}
778	>	else{
779	>	info[i].sampleTime = globals->getRunTime();
780	>	info[i].statusTime = info[i].sampleTime;
781	>	info[i].thermalTime = info[i].sampleTime;
782	>	}
783
784	<	for( j=0; j<components_nmol[i]; j++ ){
784	>	if (globals->haveStatusTime()){
785	>	info[i].statusTime = globals->getStatusTime();
786	>	}
787
788	<	#ifdef IS_MPI
789	<	if( mpiSim->getMyMolStart() <= molIndex &&
790	<	molIndex <= mpiSim->getMyMolEnd() ){
724	<	#endif // is_mpi
725	<
726	<	for( k=0; k<comp_stamps[i]->getNBonds(); k++ ){
727	<
728	<	current_bond = comp_stamps[i]->getBond( k );
729	<	the_bonds[index].a = current_bond->getA() + offset;
730	<	the_bonds[index].b = current_bond->getB() + offset;
788	>	if (globals->haveThermalTime()){
789	>	info[i].thermalTime = globals->getThermalTime();
790	>	}
791
792	<	exI = the_bonds[index].a;
793	<	exJ = the_bonds[index].b;
792	>	info[i].resetIntegrator = 0;
793	>	if( globals->haveResetTime() ){
794	>	info[i].resetTime = globals->getResetTime();
795	>	info[i].resetIntegrator = 1;
796	>	}
797
798	<	// exclude_I must always be the smaller of the pair
799	<	if( exI > exJ ){
800	<	tempEx = exI;
801	<	exI = exJ;
739	<	exJ = tempEx;
740	<	}
798	>	// check for the temperature set flag
799	>
800	>	if (globals->haveTempSet())
801	>	info[i].setTemp = globals->getTempSet();
802
803	<
743	<	#ifdef IS_MPI
803	>	// check for the extended State init
804
805	<	the_excludes[index*2] =
806	<	the_atoms[exI]->getGlobalIndex() + 1;
807	<	the_excludes[index*2 + 1] =
748	<	the_atoms[exJ]->getGlobalIndex() + 1;
749	<
750	<	#else  // isn't MPI
751	<
752	<	the_excludes[index*2] =     exI + 1;
753	<	the_excludes[index*2 + 1] = exJ + 1;
754	<	// fortran index from 1 (hence the +1 in the indexing)
755	<	#endif  //is_mpi
756	<
757	<	// increment the index and repeat;
758	<	index++;
759	<	}
760	<	offset += comp_stamps[i]->getNAtoms();
761	<
762	<	#ifdef IS_MPI
763	<	}
764	<	#endif //is_mpi
765	<
766	<	molIndex++;
767	<	}
805	>	info[i].useInitXSstate = globals->getUseInitXSstate();
806	>	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
807	>
808		}
769	–
770	–	the_ff->initializeBonds( the_bonds );
771	–	}
772	–
773	–	void SimSetup::makeBends( void ){
774	–
775	–	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
776	–	bend_set* the_bends;
777	–	BendStamp* current_bend;
778	–	LinkedAssign* extras;
779	–	LinkedAssign* current_extra;
809
810	+	//setup seed for random number generator
811	+	int seedValue;
812
813	<	the_bends = new bend_set[tot_bends];
814	<	index = 0;
784	<	offset = 0;
785	<	molIndex = 0;
786	<	for( i=0; i<n_components; i++ ){
813	>	if (globals->haveSeed()){
814	>	seedValue = globals->getSeed();
815
816	<	for( j=0; j<components_nmol[i]; j++ ){
816	>	if(seedValue / 1E9 == 0){
817	>	sprintf(painCave.errMsg,
818	>	"Seed for sprng library should contain at least 9 digits\n"
819	>	"OOPSE will generate a seed for user\n");
820	>	painCave.isFatal = 0;
821	>	simError();
822
823	<	#ifdef IS_MPI
824	<	if( mpiSim->getMyMolStart() <= molIndex &&
825	<	molIndex <= mpiSim->getMyMolEnd() ){
826	<	#endif // is_mpi
827	<
828	<	for( k=0; k<comp_stamps[i]->getNBends(); k++ ){
796	<
797	<	current_bend = comp_stamps[i]->getBend( k );
798	<	the_bends[index].a = current_bend->getA() + offset;
799	<	the_bends[index].b = current_bend->getB() + offset;
800	<	the_bends[index].c = current_bend->getC() + offset;
801	<
802	<	if( current_bend->haveExtras() ){
803	<
804	<	extras = current_bend->getExtras();
805	<	current_extra = extras;
806	<
807	<	while( current_extra != NULL ){
808	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
809	<
810	<	switch( current_extra->getType() ){
811	<
812	<	case 0:
813	<	the_bends[index].ghost =
814	<	current_extra->getInt() + offset;
815	<	the_bends[index].isGhost = 1;
816	<	break;
817	<
818	<	case 1:
819	<	the_bends[index].ghost =
820	<	(int)current_extra->getDouble() + offset;
821	<	the_bends[index].isGhost = 1;
822	<	break;
823	<
824	<	default:
825	<	sprintf( painCave.errMsg,
826	<	"SimSetup Error: ghostVectorSource was neiter a "
827	<	"double nor an int.\n"
828	<	"-->Bend[%d] in %s\n",
829	<	k, comp_stamps[i]->getID() );
830	<	painCave.isFatal = 1;
831	<	simError();
832	<	}
833	<	}
834	<
835	<	else{
836	<
837	<	sprintf( painCave.errMsg,
838	<	"SimSetup Error: unhandled bend assignment:\n"
839	<	"    -->%s in Bend[%d] in %s\n",
840	<	current_extra->getlhs(),
841	<	k, comp_stamps[i]->getID() );
842	<	painCave.isFatal = 1;
843	<	simError();
844	<	}
845	<
846	<	current_extra = current_extra->getNext();
847	<	}
848	<	}
849	<
850	<	if( !the_bends[index].isGhost ){
851	<
852	<	exI = the_bends[index].a;
853	<	exJ = the_bends[index].c;
854	<	}
855	<	else{
856	<
857	<	exI = the_bends[index].a;
858	<	exJ = the_bends[index].b;
859	<	}
860	<
861	<	// exclude_I must always be the smaller of the pair
862	<	if( exI > exJ ){
863	<	tempEx = exI;
864	<	exI = exJ;
865	<	exJ = tempEx;
866	<	}
867	<
868	<
869	<	#ifdef IS_MPI
870	<
871	<	the_excludes[(index + tot_bonds)*2] =
872	<	the_atoms[exI]->getGlobalIndex() + 1;
873	<	the_excludes[(index + tot_bonds)*2 + 1] =
874	<	the_atoms[exJ]->getGlobalIndex() + 1;
875	<
876	<	#else  // isn't MPI
877	<
878	<	the_excludes[(index + tot_bonds)*2] =     exI + 1;
879	<	the_excludes[(index + tot_bonds)*2 + 1] = exJ + 1;
880	<	// fortran index from 1 (hence the +1 in the indexing)
881	<	#endif  //is_mpi
882	<
883	<
884	<	// increment the index and repeat;
885	<	index++;
886	<	}
887	<	offset += comp_stamps[i]->getNAtoms();
888	<
889	<	#ifdef IS_MPI
823	>	//using seed generated by system instead of invalid seed set by user
824	>	#ifndef IS_MPI
825	>	seedValue = make_sprng_seed();
826	>	#else
827	>	if (worldRank == 0){
828	>	seedValue = make_sprng_seed();
829		}
830	<	#endif //is_mpi
831	<
893	<	molIndex++;
830	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
831	>	#endif
832		}
833	<	}
833	>	}//end of if branch of globals->haveSeed()
834	>	else{
835	>
836	>	#ifndef IS_MPI
837	>	seedValue = make_sprng_seed();
838	>	#else
839	>	if (worldRank == 0){
840	>	seedValue = make_sprng_seed();
841	>	}
842	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
843	>	#endif
844	>	}//end of globals->haveSeed()
845
846	+	for (int i = 0; i < nInfo; i++){
847	+	info[i].setSeed(seedValue);
848	+	}
849	+
850		#ifdef IS_MPI
851	<	sprintf( checkPointMsg,
899	<	"Successfully created the bends list.\n" );
851	>	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
852		MPIcheckPoint();
853		#endif // is_mpi
902	–
903	–
904	–	the_ff->initializeBends( the_bends );
854		}
855
907	–	void SimSetup::makeTorsions( void ){
856
857	<	int i, j, k, index, offset, molIndex, exI, exJ, tempEx;
858	<	torsion_set* the_torsions;
859	<	TorsionStamp* current_torsion;
857	>	void SimSetup::finalInfoCheck(void){
858	>	int index;
859	>	int usesDipoles;
860	>	int i;
861
862	<	the_torsions = new torsion_set[tot_torsions];
863	<	index = 0;
915	<	offset = 0;
916	<	molIndex = 0;
917	<	for( i=0; i<n_components; i++ ){
862	>	for (i = 0; i < nInfo; i++){
863	>	// check electrostatic parameters
864
865	<	for( j=0; j<components_nmol[i]; j++ ){
865	>	index = 0;
866	>	usesDipoles = 0;
867	>	while ((index < info[i].n_atoms) && !usesDipoles){
868	>	usesDipoles = (info[i].atoms[index])->hasDipole();
869	>	index++;
870	>	}
871
872		#ifdef IS_MPI
873	<	if( mpiSim->getMyMolStart() <= molIndex &&
874	<	molIndex <= mpiSim->getMyMolEnd() ){
875	<	#endif // is_mpi
873	>	int myUse = usesDipoles;
874	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
875	>	#endif //is_mpi
876
877	<	for( k=0; k<comp_stamps[i]->getNTorsions(); k++ ){
877	>	double theEcr, theEst;
878
879	<	current_torsion = comp_stamps[i]->getTorsion( k );
880	<	the_torsions[index].a = current_torsion->getA() + offset;
930	<	the_torsions[index].b = current_torsion->getB() + offset;
931	<	the_torsions[index].c = current_torsion->getC() + offset;
932	<	the_torsions[index].d = current_torsion->getD() + offset;
879	>	if (globals->getUseRF()){
880	>	info[i].useReactionField = 1;
881
882	<	exI = the_torsions[index].a;
883	<	exJ = the_torsions[index].d;
882	>	if (!globals->haveECR()){
883	>	sprintf(painCave.errMsg,
884	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
885	>	"\tOOPSE will use a default value of 15.0 angstroms"
886	>	"\tfor the electrostaticCutoffRadius.\n");
887	>	painCave.isFatal = 0;
888	>	simError();
889	>	theEcr = 15.0;
890	>	}
891	>	else{
892	>	theEcr = globals->getECR();
893	>	}
894
895	<
896	<	// exclude_I must always be the smaller of the pair
897	<	if( exI > exJ ){
898	<	tempEx = exI;
899	<	exI = exJ;
900	<	exJ = tempEx;
901	<	}
895	>	if (!globals->haveEST()){
896	>	sprintf(painCave.errMsg,
897	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
898	>	"\tOOPSE will use a default value of\n"
899	>	"\t0.05 * electrostaticCutoffRadius\n"
900	>	"\tfor the electrostaticSkinThickness\n");
901	>	painCave.isFatal = 0;
902	>	simError();
903	>	theEst = 0.05 * theEcr;
904	>	}
905	>	else{
906	>	theEst = globals->getEST();
907	>	}
908
909	+	info[i].setDefaultEcr(theEcr, theEst);
910
911	<	#ifdef IS_MPI
911	>	if (!globals->haveDielectric()){
912	>	sprintf(painCave.errMsg,
913	>	"SimSetup Error: No Dielectric constant was set.\n"
914	>	"\tYou are trying to use Reaction Field without"
915	>	"\tsetting a dielectric constant!\n");
916	>	painCave.isFatal = 1;
917	>	simError();
918	>	}
919	>	info[i].dielectric = globals->getDielectric();
920	>	}
921	>	else{
922	>	if (usesDipoles){
923	>	if (!globals->haveECR()){
924	>	sprintf(painCave.errMsg,
925	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
926	>	"\tOOPSE will use a default value of 15.0 angstroms"
927	>	"\tfor the electrostaticCutoffRadius.\n");
928	>	painCave.isFatal = 0;
929	>	simError();
930	>	theEcr = 15.0;
931	>	}
932	>	else{
933	>	theEcr = globals->getECR();
934	>	}
935
936	<	the_excludes[(index + tot_bonds + tot_bends)*2] =
937	<	the_atoms[exI]->getGlobalIndex() + 1;
938	<	the_excludes[(index + tot_bonds + tot_bends)*2 + 1] =
939	<	the_atoms[exJ]->getGlobalIndex() + 1;
936	>	if (!globals->haveEST()){
937	>	sprintf(painCave.errMsg,
938	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
939	>	"\tOOPSE will use a default value of\n"
940	>	"\t0.05 * electrostaticCutoffRadius\n"
941	>	"\tfor the electrostaticSkinThickness\n");
942	>	painCave.isFatal = 0;
943	>	simError();
944	>	theEst = 0.05 * theEcr;
945	>	}
946	>	else{
947	>	theEst = globals->getEST();
948	>	}
949
950	<	#else  // isn't MPI
954	<
955	<	the_excludes[(index + tot_bonds + tot_bends)*2] =     exI + 1;
956	<	the_excludes[(index + tot_bonds + tot_bends)*2 + 1] = exJ + 1;
957	<	// fortran indexes from 1 (hence the +1 in the indexing)
958	<	#endif  //is_mpi
959	<
960	<
961	<	// increment the index and repeat;
962	<	index++;
950	>	info[i].setDefaultEcr(theEcr, theEst);
951		}
952	<	offset += comp_stamps[i]->getNAtoms();
953	<
952	>	}
953	>	}
954		#ifdef IS_MPI
955	<	}
956	<	#endif //is_mpi
955	>	strcpy(checkPointMsg, "post processing checks out");
956	>	MPIcheckPoint();
957	>	#endif // is_mpi
958	>	}
959	>
960	>	void SimSetup::initSystemCoords(void){
961	>	int i;
962
963	<	molIndex++;
963	>	char* inName;
964	>
965	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
966	>
967	>	for (i = 0; i < info[0].n_atoms; i++)
968	>	info[0].atoms[i]->setCoords();
969	>
970	>	if (globals->haveInitialConfig()){
971	>	InitializeFromFile* fileInit;
972	>	#ifdef IS_MPI // is_mpi
973	>	if (worldRank == 0){
974	>	#endif //is_mpi
975	>	inName = globals->getInitialConfig();
976	>	fileInit = new InitializeFromFile(inName);
977	>	#ifdef IS_MPI
978		}
979	+	else
980	+	fileInit = new InitializeFromFile(NULL);
981	+	#endif
982	+	fileInit->readInit(info); // default velocities on
983	+
984	+	delete fileInit;
985		}
986	+	else{
987	+
988	+	// no init from bass
989	+
990	+	sprintf(painCave.errMsg,
991	+	"Cannot intialize a simulation without an initial configuration file.\n");
992	+	painCave.isFatal = 1;;
993	+	simError();
994	+
995	+	}
996
997	<	the_ff->initializeTorsions( the_torsions );
997	>	#ifdef IS_MPI
998	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
999	>	MPIcheckPoint();
1000	>	#endif // is_mpi
1001		}
1002
977	–	void SimSetup::initFromBass( void ){
1003
1004	<	int i, j, k;
1005	<	int n_cells;
981	<	double cellx, celly, cellz;
982	<	double temp1, temp2, temp3;
983	<	int n_per_extra;
984	<	int n_extra;
985	<	int have_extra, done;
1004	>	void SimSetup::makeOutNames(void){
1005	>	int k;
1006
987	–	temp1 = (double)tot_nmol / 4.0;
988	–	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
989	–	temp3 = ceil( temp2 );
1007
1008	<	have_extra =0;
1009	<	if( temp2 < temp3 ){ // we have a non-complete lattice
1010	<	have_extra =1;
1008	>	for (k = 0; k < nInfo; k++){
1009	>	#ifdef IS_MPI
1010	>	if (worldRank == 0){
1011	>	#endif // is_mpi
1012
1013	<	n_cells = (int)temp3 - 1;
1014	<	cellx = simnfo->box_x / temp3;
1015	<	celly = simnfo->box_y / temp3;
1016	<	cellz = simnfo->box_z / temp3;
1017	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
1018	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
1019	<	n_per_extra = (int)ceil( temp1 );
1013	>	if (globals->haveFinalConfig()){
1014	>	strcpy(info[k].finalName, globals->getFinalConfig());
1015	>	}
1016	>	else{
1017	>	strcpy(info[k].finalName, inFileName);
1018	>	char* endTest;
1019	>	int nameLength = strlen(info[k].finalName);
1020	>	endTest = &(info[k].finalName[nameLength - 5]);
1021	>	if (!strcmp(endTest, ".bass")){
1022	>	strcpy(endTest, ".eor");
1023	>	}
1024	>	else if (!strcmp(endTest, ".BASS")){
1025	>	strcpy(endTest, ".eor");
1026	>	}
1027	>	else{
1028	>	endTest = &(info[k].finalName[nameLength - 4]);
1029	>	if (!strcmp(endTest, ".bss")){
1030	>	strcpy(endTest, ".eor");
1031	>	}
1032	>	else if (!strcmp(endTest, ".mdl")){
1033	>	strcpy(endTest, ".eor");
1034	>	}
1035	>	else{
1036	>	strcat(info[k].finalName, ".eor");
1037	>	}
1038	>	}
1039	>	}
1040
1041	<	if( n_per_extra > 4){
1042	<	sprintf( painCave.errMsg,
1043	<	"SimSetup error. There has been an error in constructing"
1044	<	" the non-complete lattice.\n" );
1045	<	painCave.isFatal = 1;
1046	<	simError();
1041	>	// make the sample and status out names
1042	>
1043	>	strcpy(info[k].sampleName, inFileName);
1044	>	char* endTest;
1045	>	int nameLength = strlen(info[k].sampleName);
1046	>	endTest = &(info[k].sampleName[nameLength - 5]);
1047	>	if (!strcmp(endTest, ".bass")){
1048	>	strcpy(endTest, ".dump");
1049	>	}
1050	>	else if (!strcmp(endTest, ".BASS")){
1051	>	strcpy(endTest, ".dump");
1052	>	}
1053	>	else{
1054	>	endTest = &(info[k].sampleName[nameLength - 4]);
1055	>	if (!strcmp(endTest, ".bss")){
1056	>	strcpy(endTest, ".dump");
1057	>	}
1058	>	else if (!strcmp(endTest, ".mdl")){
1059	>	strcpy(endTest, ".dump");
1060	>	}
1061	>	else{
1062	>	strcat(info[k].sampleName, ".dump");
1063	>	}
1064	>	}
1065	>
1066	>	strcpy(info[k].statusName, inFileName);
1067	>	nameLength = strlen(info[k].statusName);
1068	>	endTest = &(info[k].statusName[nameLength - 5]);
1069	>	if (!strcmp(endTest, ".bass")){
1070	>	strcpy(endTest, ".stat");
1071	>	}
1072	>	else if (!strcmp(endTest, ".BASS")){
1073	>	strcpy(endTest, ".stat");
1074	>	}
1075	>	else{
1076	>	endTest = &(info[k].statusName[nameLength - 4]);
1077	>	if (!strcmp(endTest, ".bss")){
1078	>	strcpy(endTest, ".stat");
1079	>	}
1080	>	else if (!strcmp(endTest, ".mdl")){
1081	>	strcpy(endTest, ".stat");
1082	>	}
1083	>	else{
1084	>	strcat(info[k].statusName, ".stat");
1085	>	}
1086	>	}
1087	>
1088	>	#ifdef IS_MPI
1089	>
1090		}
1091	+	#endif // is_mpi
1092		}
1093	<	else{
1012	<	n_cells = (int)temp3;
1013	<	cellx = simnfo->box_x / temp3;
1014	<	celly = simnfo->box_y / temp3;
1015	<	cellz = simnfo->box_z / temp3;
1016	<	}
1093	>	}
1094
1018	–	current_mol = 0;
1019	–	current_comp_mol = 0;
1020	–	current_comp = 0;
1021	–	current_atom_ndx = 0;
1095
1096	<	for( i=0; i < n_cells ; i++ ){
1097	<	for( j=0; j < n_cells; j++ ){
1025	<	for( k=0; k < n_cells; k++ ){
1096	>	void SimSetup::sysObjectsCreation(void){
1097	>	int i, k;
1098
1099	<	makeElement( i * cellx,
1028	<	j * celly,
1029	<	k * cellz );
1099	>	// create the forceField
1100
1101	<	makeElement( i * cellx + 0.5 * cellx,
1032	<	j * celly + 0.5 * celly,
1033	<	k * cellz );
1101	>	createFF();
1102
1103	<	makeElement( i * cellx,
1036	<	j * celly + 0.5 * celly,
1037	<	k * cellz + 0.5 * cellz );
1103	>	// extract componentList
1104
1105	<	makeElement( i * cellx + 0.5 * cellx,
1106	<	j * celly,
1107	<	k * cellz + 0.5 * cellz );
1108	<	}
1105	>	compList();
1106	>
1107	>	// calc the number of atoms, bond, bends, and torsions
1108	>
1109	>	calcSysValues();
1110	>
1111	>	#ifdef IS_MPI
1112	>	// divide the molecules among the processors
1113	>
1114	>	mpiMolDivide();
1115	>	#endif //is_mpi
1116	>
1117	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1118	>
1119	>	makeSysArrays();
1120	>
1121	>	// make and initialize the molecules (all but atomic coordinates)
1122	>
1123	>	makeMolecules();
1124	>
1125	>	for (k = 0; k < nInfo; k++){
1126	>	info[k].identArray = new int[info[k].n_atoms];
1127	>	for (i = 0; i < info[k].n_atoms; i++){
1128	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1129		}
1130		}
1131	+	}
1132
1046	–	if( have_extra ){
1047	–	done = 0;
1133
1134	<	int start_ndx;
1135	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1136	<	for( j=0; j < (n_cells+1) && !done; j++ ){
1134	>	void SimSetup::createFF(void){
1135	>	switch (ffCase){
1136	>	case FF_DUFF:
1137	>	the_ff = new DUFF();
1138	>	break;
1139
1140	<	if( i < n_cells ){
1140	>	case FF_LJ:
1141	>	the_ff = new LJFF();
1142	>	break;
1143
1144	<	if( j < n_cells ){
1145	<	start_ndx = n_cells;
1146	<	}
1058	<	else start_ndx = 0;
1059	<	}
1060	<	else start_ndx = 0;
1144	>	case FF_EAM:
1145	>	the_ff = new EAM_FF();
1146	>	break;
1147
1148	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
1148	>	case FF_H2O:
1149	>	the_ff = new WATER();
1150	>	break;
1151
1152	<	makeElement( i * cellx,
1153	<	j * celly,
1154	<	k * cellz );
1155	<	done = ( current_mol >= tot_nmol );
1152	>	default:
1153	>	sprintf(painCave.errMsg,
1154	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1155	>	painCave.isFatal = 1;
1156	>	simError();
1157	>	}
1158
1159	<	if( !done && n_per_extra > 1 ){
1160	<	makeElement( i * cellx + 0.5 * cellx,
1161	<	j * celly + 0.5 * celly,
1162	<	k * cellz );
1163	<	done = ( current_mol >= tot_nmol );
1074	<	}
1159	>	#ifdef IS_MPI
1160	>	strcpy(checkPointMsg, "ForceField creation successful");
1161	>	MPIcheckPoint();
1162	>	#endif // is_mpi
1163	>	}
1164
1076	–	if( !done && n_per_extra > 2){
1077	–	makeElement( i * cellx,
1078	–	j * celly + 0.5 * celly,
1079	–	k * cellz + 0.5 * cellz );
1080	–	done = ( current_mol >= tot_nmol );
1081	–	}
1165
1166	<	if( !done && n_per_extra > 3){
1167	<	makeElement( i * cellx + 0.5 * cellx,
1168	<	j * celly,
1169	<	k * cellz + 0.5 * cellz );
1170	<	done = ( current_mol >= tot_nmol );
1171	<	}
1172	<	}
1166	>	void SimSetup::compList(void){
1167	>	int i;
1168	>	char* id;
1169	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1170	>	LinkedMolStamp* currentStamp = NULL;
1171	>	comp_stamps = new MoleculeStamp * [n_components];
1172	>
1173	>	// make an array of molecule stamps that match the components used.
1174	>	// also extract the used stamps out into a separate linked list
1175	>
1176	>	for (i = 0; i < nInfo; i++){
1177	>	info[i].nComponents = n_components;
1178	>	info[i].componentsNmol = components_nmol;
1179	>	info[i].compStamps = comp_stamps;
1180	>	info[i].headStamp = headStamp;
1181	>	}
1182	>
1183	>
1184	>	for (i = 0; i < n_components; i++){
1185	>	id = the_components[i]->getType();
1186	>	comp_stamps[i] = NULL;
1187	>
1188	>	// check to make sure the component isn't already in the list
1189	>
1190	>	comp_stamps[i] = headStamp->match(id);
1191	>	if (comp_stamps[i] == NULL){
1192	>	// extract the component from the list;
1193	>
1194	>	currentStamp = stamps->extractMolStamp(id);
1195	>	if (currentStamp == NULL){
1196	>	sprintf(painCave.errMsg,
1197	>	"SimSetup error: Component \"%s\" was not found in the "
1198	>	"list of declared molecules\n",
1199	>	id);
1200	>	painCave.isFatal = 1;
1201	>	simError();
1202		}
1203	+
1204	+	headStamp->add(currentStamp);
1205	+	comp_stamps[i] = headStamp->match(id);
1206		}
1207		}
1208
1209	+	#ifdef IS_MPI
1210	+	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1211	+	MPIcheckPoint();
1212	+	#endif // is_mpi
1213	+	}
1214
1215	<	for( i=0; i<simnfo->n_atoms; i++ ){
1216	<	simnfo->atoms[i]->set_vx( 0.0 );
1217	<	simnfo->atoms[i]->set_vy( 0.0 );
1218	<	simnfo->atoms[i]->set_vz( 0.0 );
1215	>	void SimSetup::calcSysValues(void){
1216	>	int i;
1217	>
1218	>	int* molMembershipArray;
1219	>
1220	>	tot_atoms = 0;
1221	>	tot_bonds = 0;
1222	>	tot_bends = 0;
1223	>	tot_torsions = 0;
1224	>	for (i = 0; i < n_components; i++){
1225	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1226	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1227	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1228	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1229		}
1230	+
1231	+	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1232	+	molMembershipArray = new int[tot_atoms];
1233	+
1234	+	for (i = 0; i < nInfo; i++){
1235	+	info[i].n_atoms = tot_atoms;
1236	+	info[i].n_bonds = tot_bonds;
1237	+	info[i].n_bends = tot_bends;
1238	+	info[i].n_torsions = tot_torsions;
1239	+	info[i].n_SRI = tot_SRI;
1240	+	info[i].n_mol = tot_nmol;
1241	+
1242	+	info[i].molMembershipArray = molMembershipArray;
1243	+	}
1244		}
1245
1246	<	void SimSetup::makeElement( double x, double y, double z ){
1246	>	#ifdef IS_MPI
1247
1248	<	int k;
1249	<	AtomStamp* current_atom;
1250	<	DirectionalAtom* dAtom;
1251	<	double rotMat[3][3];
1248	>	void SimSetup::mpiMolDivide(void){
1249	>	int i, j, k;
1250	>	int localMol, allMol;
1251	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1252
1253	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
1253	>	mpiSim = new mpiSimulation(info);
1254
1255	<	current_atom = comp_stamps[current_comp]->getAtom( k );
1256	<	if( !current_atom->havePosition() ){
1257	<	sprintf( painCave.errMsg,
1258	<	"SimSetup:initFromBass error.\n"
1259	<	"\tComponent %s, atom %s does not have a position specified.\n"
1260	<	"\tThe initialization routine is unable to give a start"
1261	<	" position.\n",
1262	<	comp_stamps[current_comp]->getID(),
1263	<	current_atom->getType() );
1264	<	painCave.isFatal = 1;
1265	<	simError();
1255	>	globalIndex = mpiSim->divideLabor();
1256	>
1257	>	// set up the local variables
1258	>
1259	>	mol2proc = mpiSim->getMolToProcMap();
1260	>	molCompType = mpiSim->getMolComponentType();
1261	>
1262	>	allMol = 0;
1263	>	localMol = 0;
1264	>	local_atoms = 0;
1265	>	local_bonds = 0;
1266	>	local_bends = 0;
1267	>	local_torsions = 0;
1268	>	globalAtomIndex = 0;
1269	>
1270	>
1271	>	for (i = 0; i < n_components; i++){
1272	>	for (j = 0; j < components_nmol[i]; j++){
1273	>	if (mol2proc[allMol] == worldRank){
1274	>	local_atoms += comp_stamps[i]->getNAtoms();
1275	>	local_bonds += comp_stamps[i]->getNBonds();
1276	>	local_bends += comp_stamps[i]->getNBends();
1277	>	local_torsions += comp_stamps[i]->getNTorsions();
1278	>	localMol++;
1279	>	}
1280	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1281	>	info[0].molMembershipArray[globalAtomIndex] = allMol;
1282	>	globalAtomIndex++;
1283	>	}
1284	>
1285	>	allMol++;
1286		}
1287	+	}
1288	+	local_SRI = local_bonds + local_bends + local_torsions;
1289
1290	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
1125	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
1126	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
1290	>	info[0].n_atoms = mpiSim->getMyNlocal();
1291
1292	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
1292	>	if (local_atoms != info[0].n_atoms){
1293	>	sprintf(painCave.errMsg,
1294	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1295	>	"\tlocalAtom (%d) are not equal.\n",
1296	>	info[0].n_atoms, local_atoms);
1297	>	painCave.isFatal = 1;
1298	>	simError();
1299	>	}
1300
1301	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
1301	>	info[0].n_bonds = local_bonds;
1302	>	info[0].n_bends = local_bends;
1303	>	info[0].n_torsions = local_torsions;
1304	>	info[0].n_SRI = local_SRI;
1305	>	info[0].n_mol = localMol;
1306
1307	<	rotMat[0][0] = 1.0;
1308	<	rotMat[0][1] = 0.0;
1309	<	rotMat[0][2] = 0.0;
1307	>	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1308	>	MPIcheckPoint();
1309	>	}
1310
1311	<	rotMat[1][0] = 0.0;
1137	<	rotMat[1][1] = 1.0;
1138	<	rotMat[1][2] = 0.0;
1311	>	#endif // is_mpi
1312
1140	–	rotMat[2][0] = 0.0;
1141	–	rotMat[2][1] = 0.0;
1142	–	rotMat[2][2] = 1.0;
1313
1314	<	dAtom->setA( rotMat );
1314	>	void SimSetup::makeSysArrays(void){
1315	>
1316	>	#ifndef IS_MPI
1317	>	int k, j;
1318	>	#endif // is_mpi
1319	>	int i, l;
1320	>
1321	>	Atom** the_atoms;
1322	>	Molecule* the_molecules;
1323	>	Exclude** the_excludes;
1324	>
1325	>
1326	>	for (l = 0; l < nInfo; l++){
1327	>	// create the atom and short range interaction arrays
1328	>
1329	>	the_atoms = new Atom * [info[l].n_atoms];
1330	>	the_molecules = new Molecule[info[l].n_mol];
1331	>	int molIndex;
1332	>
1333	>	// initialize the molecule's stampID's
1334	>
1335	>	#ifdef IS_MPI
1336	>
1337	>
1338	>	molIndex = 0;
1339	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1340	>	if (mol2proc[i] == worldRank){
1341	>	the_molecules[molIndex].setStampID(molCompType[i]);
1342	>	the_molecules[molIndex].setMyIndex(molIndex);
1343	>	the_molecules[molIndex].setGlobalIndex(i);
1344	>	molIndex++;
1345	>	}
1346		}
1347
1348	<	current_atom_ndx++;
1348	>	#else // is_mpi
1349	>
1350	>	molIndex = 0;
1351	>	globalAtomIndex = 0;
1352	>	for (i = 0; i < n_components; i++){
1353	>	for (j = 0; j < components_nmol[i]; j++){
1354	>	the_molecules[molIndex].setStampID(i);
1355	>	the_molecules[molIndex].setMyIndex(molIndex);
1356	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1357	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1358	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1359	>	globalAtomIndex++;
1360	>	}
1361	>	molIndex++;
1362	>	}
1363	>	}
1364	>
1365	>
1366	>	#endif // is_mpi
1367	>
1368	>
1369	>	if (info[l].n_SRI){
1370	>	Exclude::createArray(info[l].n_SRI);
1371	>	the_excludes = new Exclude * [info[l].n_SRI];
1372	>	for (int ex = 0; ex < info[l].n_SRI; ex++){
1373	>	the_excludes[ex] = new Exclude(ex);
1374	>	}
1375	>	info[l].globalExcludes = new int;
1376	>	info[l].n_exclude = info[l].n_SRI;
1377	>	}
1378	>	else{
1379	>	Exclude::createArray(1);
1380	>	the_excludes = new Exclude * ;
1381	>	the_excludes[0] = new Exclude(0);
1382	>	the_excludes[0]->setPair(0, 0);
1383	>	info[l].globalExcludes = new int;
1384	>	info[l].globalExcludes[0] = 0;
1385	>	info[l].n_exclude = 0;
1386	>	}
1387	>
1388	>	// set the arrays into the SimInfo object
1389	>
1390	>	info[l].atoms = the_atoms;
1391	>	info[l].molecules = the_molecules;
1392	>	info[l].nGlobalExcludes = 0;
1393	>	info[l].excludes = the_excludes;
1394	>
1395	>	the_ff->setSimInfo(info);
1396		}
1397	+	}
1398
1399	<	current_mol++;
1400	<	current_comp_mol++;
1399	>	void SimSetup::makeIntegrator(void){
1400	>	int k;
1401
1402	<	if( current_comp_mol >= components_nmol[current_comp] ){
1402	>	NVE<RealIntegrator>* myNVE = NULL;
1403	>	NVT<RealIntegrator>* myNVT = NULL;
1404	>	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1405	>	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1406	>	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1407	>
1408	>	for (k = 0; k < nInfo; k++){
1409	>	switch (ensembleCase){
1410	>	case NVE_ENS:
1411	>	if (globals->haveZconstraints()){
1412	>	setupZConstraint(info[k]);
1413	>	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1414	>	}
1415	>	else{
1416	>	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1417	>	}
1418	>
1419	>	info->the_integrator = myNVE;
1420	>	break;
1421
1422	<	current_comp_mol = 0;
1423	<	current_comp++;
1422	>	case NVT_ENS:
1423	>	if (globals->haveZconstraints()){
1424	>	setupZConstraint(info[k]);
1425	>	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1426	>	}
1427	>	else
1428	>	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1429	>
1430	>	myNVT->setTargetTemp(globals->getTargetTemp());
1431	>
1432	>	if (globals->haveTauThermostat())
1433	>	myNVT->setTauThermostat(globals->getTauThermostat());
1434	>	else{
1435	>	sprintf(painCave.errMsg,
1436	>	"SimSetup error: If you use the NVT\n"
1437	>	"\tensemble, you must set tauThermostat.\n");
1438	>	painCave.isFatal = 1;
1439	>	simError();
1440	>	}
1441	>
1442	>	info->the_integrator = myNVT;
1443	>	break;
1444	>
1445	>	case NPTi_ENS:
1446	>	if (globals->haveZconstraints()){
1447	>	setupZConstraint(info[k]);
1448	>	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1449	>	}
1450	>	else
1451	>	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1452	>
1453	>	myNPTi->setTargetTemp(globals->getTargetTemp());
1454	>
1455	>	if (globals->haveTargetPressure())
1456	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1457	>	else{
1458	>	sprintf(painCave.errMsg,
1459	>	"SimSetup error: If you use a constant pressure\n"
1460	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1461	>	painCave.isFatal = 1;
1462	>	simError();
1463	>	}
1464	>
1465	>	if (globals->haveTauThermostat())
1466	>	myNPTi->setTauThermostat(globals->getTauThermostat());
1467	>	else{
1468	>	sprintf(painCave.errMsg,
1469	>	"SimSetup error: If you use an NPT\n"
1470	>	"\tensemble, you must set tauThermostat.\n");
1471	>	painCave.isFatal = 1;
1472	>	simError();
1473	>	}
1474	>
1475	>	if (globals->haveTauBarostat())
1476	>	myNPTi->setTauBarostat(globals->getTauBarostat());
1477	>	else{
1478	>	sprintf(painCave.errMsg,
1479	>	"SimSetup error: If you use an NPT\n"
1480	>	"\tensemble, you must set tauBarostat.\n");
1481	>	painCave.isFatal = 1;
1482	>	simError();
1483	>	}
1484	>
1485	>	info->the_integrator = myNPTi;
1486	>	break;
1487	>
1488	>	case NPTf_ENS:
1489	>	if (globals->haveZconstraints()){
1490	>	setupZConstraint(info[k]);
1491	>	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1492	>	}
1493	>	else
1494	>	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1495	>
1496	>	myNPTf->setTargetTemp(globals->getTargetTemp());
1497	>
1498	>	if (globals->haveTargetPressure())
1499	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1500	>	else{
1501	>	sprintf(painCave.errMsg,
1502	>	"SimSetup error: If you use a constant pressure\n"
1503	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1504	>	painCave.isFatal = 1;
1505	>	simError();
1506	>	}
1507	>
1508	>	if (globals->haveTauThermostat())
1509	>	myNPTf->setTauThermostat(globals->getTauThermostat());
1510	>
1511	>	else{
1512	>	sprintf(painCave.errMsg,
1513	>	"SimSetup error: If you use an NPT\n"
1514	>	"\tensemble, you must set tauThermostat.\n");
1515	>	painCave.isFatal = 1;
1516	>	simError();
1517	>	}
1518	>
1519	>	if (globals->haveTauBarostat())
1520	>	myNPTf->setTauBarostat(globals->getTauBarostat());
1521	>
1522	>	else{
1523	>	sprintf(painCave.errMsg,
1524	>	"SimSetup error: If you use an NPT\n"
1525	>	"\tensemble, you must set tauBarostat.\n");
1526	>	painCave.isFatal = 1;
1527	>	simError();
1528	>	}
1529	>
1530	>	info->the_integrator = myNPTf;
1531	>	break;
1532	>
1533	>	case NPTxyz_ENS:
1534	>	if (globals->haveZconstraints()){
1535	>	setupZConstraint(info[k]);
1536	>	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1537	>	}
1538	>	else
1539	>	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1540	>
1541	>	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1542	>
1543	>	if (globals->haveTargetPressure())
1544	>	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1545	>	else{
1546	>	sprintf(painCave.errMsg,
1547	>	"SimSetup error: If you use a constant pressure\n"
1548	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1549	>	painCave.isFatal = 1;
1550	>	simError();
1551	>	}
1552	>
1553	>	if (globals->haveTauThermostat())
1554	>	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1555	>	else{
1556	>	sprintf(painCave.errMsg,
1557	>	"SimSetup error: If you use an NPT\n"
1558	>	"\tensemble, you must set tauThermostat.\n");
1559	>	painCave.isFatal = 1;
1560	>	simError();
1561	>	}
1562	>
1563	>	if (globals->haveTauBarostat())
1564	>	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1565	>	else{
1566	>	sprintf(painCave.errMsg,
1567	>	"SimSetup error: If you use an NPT\n"
1568	>	"\tensemble, you must set tauBarostat.\n");
1569	>	painCave.isFatal = 1;
1570	>	simError();
1571	>	}
1572	>
1573	>	info->the_integrator = myNPTxyz;
1574	>	break;
1575	>
1576	>	default:
1577	>	sprintf(painCave.errMsg,
1578	>	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1579	>	painCave.isFatal = 1;
1580	>	simError();
1581	>	}
1582		}
1583		}
1584	+
1585	+	void SimSetup::initFortran(void){
1586	+	info[0].refreshSim();
1587	+
1588	+	if (!strcmp(info[0].mixingRule, "standard")){
1589	+	the_ff->initForceField(LB_MIXING_RULE);
1590	+	}
1591	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1592	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1593	+	}
1594	+	else{
1595	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1596	+	info[0].mixingRule);
1597	+	painCave.isFatal = 1;
1598	+	simError();
1599	+	}
1600	+
1601	+
1602	+	#ifdef IS_MPI
1603	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1604	+	MPIcheckPoint();
1605	+	#endif // is_mpi
1606	+	}
1607	+
1608	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1609	+	int nZConstraints;
1610	+	ZconStamp** zconStamp;
1611	+
1612	+	if (globals->haveZconstraintTime()){
1613	+	//add sample time of z-constraint  into SimInfo's property list
1614	+	DoubleData* zconsTimeProp = new DoubleData();
1615	+	zconsTimeProp->setID(ZCONSTIME_ID);
1616	+	zconsTimeProp->setData(globals->getZconsTime());
1617	+	theInfo.addProperty(zconsTimeProp);
1618	+	}
1619	+	else{
1620	+	sprintf(painCave.errMsg,
1621	+	"ZConstraint error: If you use a ZConstraint,\n"
1622	+	"\tyou must set zconsTime.\n");
1623	+	painCave.isFatal = 1;
1624	+	simError();
1625	+	}
1626	+
1627	+	//push zconsTol into siminfo, if user does not specify
1628	+	//value for zconsTol, a default value will be used
1629	+	DoubleData* zconsTol = new DoubleData();
1630	+	zconsTol->setID(ZCONSTOL_ID);
1631	+	if (globals->haveZconsTol()){
1632	+	zconsTol->setData(globals->getZconsTol());
1633	+	}
1634	+	else{
1635	+	double defaultZConsTol = 0.01;
1636	+	sprintf(painCave.errMsg,
1637	+	"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1638	+	"\tOOPSE will use a default value of %f.\n"
1639	+	"\tTo set the tolerance, use the zconsTol variable.\n",
1640	+	defaultZConsTol);
1641	+	painCave.isFatal = 0;
1642	+	simError();
1643	+
1644	+	zconsTol->setData(defaultZConsTol);
1645	+	}
1646	+	theInfo.addProperty(zconsTol);
1647	+
1648	+	//set Force Subtraction Policy
1649	+	StringData* zconsForcePolicy = new StringData();
1650	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1651	+
1652	+	if (globals->haveZconsForcePolicy()){
1653	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1654	+	}
1655	+	else{
1656	+	sprintf(painCave.errMsg,
1657	+	"ZConstraint Warning: No force subtraction policy was set.\n"
1658	+	"\tOOPSE will use PolicyByMass.\n"
1659	+	"\tTo set the policy, use the zconsForcePolicy variable.\n");
1660	+	painCave.isFatal = 0;
1661	+	simError();
1662	+	zconsForcePolicy->setData("BYMASS");
1663	+	}
1664	+
1665	+	theInfo.addProperty(zconsForcePolicy);
1666	+
1667	+	//set zcons gap
1668	+	DoubleData* zconsGap = new DoubleData();
1669	+	zconsGap->setID(ZCONSGAP_ID);
1670	+
1671	+	if (globals->haveZConsGap()){
1672	+	zconsGap->setData(globals->getZconsGap());
1673	+	theInfo.addProperty(zconsGap);
1674	+	}
1675	+
1676	+	//set zcons fixtime
1677	+	DoubleData* zconsFixtime = new DoubleData();
1678	+	zconsFixtime->setID(ZCONSFIXTIME_ID);
1679	+
1680	+	if (globals->haveZConsFixTime()){
1681	+	zconsFixtime->setData(globals->getZconsFixtime());
1682	+	theInfo.addProperty(zconsFixtime);
1683	+	}
1684	+
1685	+
1686	+	//Determine the name of ouput file and add it into SimInfo's property list
1687	+	//Be careful, do not use inFileName, since it is a pointer which
1688	+	//point to a string at master node, and slave nodes do not contain that string
1689	+
1690	+	string zconsOutput(theInfo.finalName);
1691	+
1692	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1693	+
1694	+	StringData* zconsFilename = new StringData();
1695	+	zconsFilename->setID(ZCONSFILENAME_ID);
1696	+	zconsFilename->setData(zconsOutput);
1697	+
1698	+	theInfo.addProperty(zconsFilename);
1699	+
1700	+	//setup index, pos and other parameters of z-constraint molecules
1701	+	nZConstraints = globals->getNzConstraints();
1702	+	theInfo.nZconstraints = nZConstraints;
1703	+
1704	+	zconStamp = globals->getZconStamp();
1705	+	ZConsParaItem tempParaItem;
1706	+
1707	+	ZConsParaData* zconsParaData = new ZConsParaData();
1708	+	zconsParaData->setID(ZCONSPARADATA_ID);
1709	+
1710	+	for (int i = 0; i < nZConstraints; i++){
1711	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1712	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1713	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1714	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1715	+
1716	+	zconsParaData->addItem(tempParaItem);
1717	+	}
1718	+
1719	+	//check the uniqueness of index
1720	+	if(!zconsParaData->isIndexUnique()){
1721	+	sprintf(painCave.errMsg,
1722	+	"ZConstraint Error: molIndex is not unique!\n");
1723	+	painCave.isFatal = 1;
1724	+	simError();
1725	+	}
1726	+
1727	+	//sort the parameters by index of molecules
1728	+	zconsParaData->sortByIndex();
1729	+
1730	+	//push data into siminfo, therefore, we can retrieve later
1731	+	theInfo.addProperty(zconsParaData);
1732	+	}
1733	+
1734	+	void SimSetup::makeMinimizer(){
1735	+
1736	+	OOPSEMinimizer* myOOPSEMinimizer;
1737	+	MinimizerParameterSet* param;
1738	+	char minimizerName[100];
1739	+
1740	+	for (int i = 0; i < nInfo; i++){
1741	+
1742	+	//prepare parameter set for minimizer
1743	+	param = new MinimizerParameterSet();
1744	+	param->setDefaultParameter();
1745	+
1746	+	if (globals->haveMinimizer()){
1747	+	param->setFTol(globals->getMinFTol());
1748	+	}
1749	+
1750	+	if (globals->haveMinGTol()){
1751	+	param->setGTol(globals->getMinGTol());
1752	+	}
1753	+
1754	+	if (globals->haveMinMaxIter()){
1755	+	param->setMaxIteration(globals->getMinMaxIter());
1756	+	}
1757	+
1758	+	if (globals->haveMinWriteFrq()){
1759	+	param->setMaxIteration(globals->getMinMaxIter());
1760	+	}
1761	+
1762	+	if (globals->haveMinWriteFrq()){
1763	+	param->setWriteFrq(globals->getMinWriteFrq());
1764	+	}
1765	+
1766	+	if (globals->haveMinStepSize()){
1767	+	param->setStepSize(globals->getMinStepSize());
1768	+	}
1769	+
1770	+	if (globals->haveMinLSMaxIter()){
1771	+	param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
1772	+	}
1773	+
1774	+	if (globals->haveMinLSTol()){
1775	+	param->setLineSearchTol(globals->getMinLSTol());
1776	+	}
1777	+
1778	+	strcpy(minimizerName, globals->getMinimizer());
1779	+
1780	+	if (!strcasecmp(minimizerName, "CG")){
1781	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
1782	+	}
1783	+	else if (!strcasecmp(minimizerName, "SD")){
1784	+	//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param);
1785	+	myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param);
1786	+	}
1787	+	else{
1788	+	sprintf(painCave.errMsg,
1789	+	"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n");
1790	+	painCave.isFatal = 0;
1791	+	simError();
1792	+
1793	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
1794	+	}
1795	+	info[i].the_integrator = myOOPSEMinimizer;
1796	+
1797	+	//store the minimizer into simInfo
1798	+	info[i].the_minimizer = myOOPSEMinimizer;
1799	+	info[i].has_minimizer = true;
1800	+	}
1801	+
1802	+	}

Diff Legend

–	Removed lines
+	Added lines
<	Changed lines
>	Changed lines