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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 424 by mmeineke, Thu Mar 27 20:36:16 2003 UTC vs.
Revision 1116 by tim, Thu Apr 15 22:15:21 2004 UTC

#	Line 1 | Line 1
1	<	#include <cstdlib>
1	>	#include <algorithm>
2	>	#include <stdlib.h>
3		#include <iostream>
4	<	#include <cmath>
5	<
4	>	#include <math.h>
5	>	#include <string>
6	>	#include <sprng.h>
7		#include "SimSetup.hpp"
8	+	#include "ReadWrite.hpp"
9		#include "parse_me.h"
10		#include "Integrator.hpp"
11		#include "simError.h"
12	+	#include "RigidBody.hpp"
13	+	//#include "ConjugateMinimizer.hpp"
14	+	#include "OOPSEMinimizer.hpp"
15
16		#ifdef IS_MPI
17		#include "mpiBASS.h"
18		#include "mpiSimulation.hpp"
19		#endif
20
21	+	// some defines for ensemble and Forcefield  cases
22	+
23	+	#define NVE_ENS        0
24	+	#define NVT_ENS        1
25	+	#define NPTi_ENS       2
26	+	#define NPTf_ENS       3
27	+	#define NPTxyz_ENS     4
28	+
29	+
30	+	#define FF_DUFF  0
31	+	#define FF_LJ    1
32	+	#define FF_EAM   2
33	+	#define FF_H2O   3
34	+
35	+	using namespace std;
36	+
37	+	/**
38	+	* Check whether dividend is divisble by divisor or not
39	+	*/
40	+	bool isDivisible(double dividend, double divisor){
41	+	double tolerance = 0.000001;
42	+	double quotient;
43	+	double diff;
44	+	int intQuotient;
45	+
46	+	quotient = dividend / divisor;
47	+
48	+	if (quotient < 0)
49	+	quotient = -quotient;
50	+
51	+	intQuotient = int (quotient + tolerance);
52	+
53	+	diff = fabs(fabs(dividend) - intQuotient  * fabs(divisor));
54	+
55	+	if (diff <= tolerance)
56	+	return true;
57	+	else
58	+	return false;
59	+	}
60	+
61		SimSetup::SimSetup(){
62	+
63	+	initSuspend = false;
64	+	isInfoArray = 0;
65	+	nInfo = 1;
66	+
67		stamps = new MakeStamps();
68		globals = new Globals();
69	<
69	>
70	>
71		#ifdef IS_MPI
72	<	strcpy( checkPointMsg, "SimSetup creation successful" );
72	>	strcpy(checkPointMsg, "SimSetup creation successful");
73		MPIcheckPoint();
74		#endif // IS_MPI
75		}
#	Line 27 | Line 79 | SimSetup::~SimSetup(){
79		delete globals;
80		}
81
82	<	void SimSetup::parseFile( char* fileName ){
82	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
83	>	info = the_info;
84	>	nInfo = theNinfo;
85	>	isInfoArray = 1;
86	>	initSuspend = true;
87	>	}
88
89	+
90	+	void SimSetup::parseFile(char* fileName){
91		#ifdef IS_MPI
92	<	if( worldRank == 0 ){
92	>	if (worldRank == 0){
93		#endif // is_mpi
94	<
94	>
95		inFileName = fileName;
96	<	set_interface_stamps( stamps, globals );
97	<
96	>	set_interface_stamps(stamps, globals);
97	>
98		#ifdef IS_MPI
99		mpiEventInit();
100		#endif
101
102	<	yacc_BASS( fileName );
102	>	yacc_BASS(fileName);
103
104		#ifdef IS_MPI
105		throwMPIEvent(NULL);
106		}
107	<	else receiveParse();
107	>	else{
108	>	receiveParse();
109	>	}
110		#endif
111
112		}
113
114		#ifdef IS_MPI
115		void SimSetup::receiveParse(void){
116	<
117	<	set_interface_stamps( stamps, globals );
118	<	mpiEventInit();
119	<	MPIcheckPoint();
59	<	mpiEventLoop();
60	<
116	>	set_interface_stamps(stamps, globals);
117	>	mpiEventInit();
118	>	MPIcheckPoint();
119	>	mpiEventLoop();
120		}
121
122		#endif // is_mpi
123
124	<	void SimSetup::createSim( void ){
124	>	void SimSetup::createSim(void){
125
126	<	MakeStamps *the_stamps;
68	<	Globals* the_globals;
69	<	int i, j;
126	>	// gather all of the information from the Bass file
127
128	<	// get the stamps and globals;
72	<	the_stamps = stamps;
73	<	the_globals = globals;
128	>	gatherInfo();
129
130	<	// 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();
130	>	// creation of complex system objects
131
132	<	// 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 );
132	>	sysObjectsCreation();
133
134	<	strcpy( simnfo->mixingRule, the_globals->getMixingRule() );
87	<	simnfo->usePBC = the_globals->getPBC();
88	<
134	>	// check on the post processing info
135
136	+	finalInfoCheck();
137
138	<	if( !strcmp( force_field, "TraPPE_Ex" ) ) the_ff = new TraPPE_ExFF();
92	<	else if( !strcmp( force_field, "LJ" ) ) the_ff = new LJ_FF();
93	<	else{
94	<	sprintf( painCave.errMsg,
95	<	"SimSetup Error. Unrecognized force field -> %s\n",
96	<	force_field );
97	<	painCave.isFatal = 1;
98	<	simError();
99	<	}
138	>	// initialize the system coordinates
139
140	<	#ifdef IS_MPI
141	<	strcpy( checkPointMsg, "ForceField creation successful" );
103	<	MPIcheckPoint();
104	<	#endif // is_mpi
140	>	if ( !initSuspend ){
141	>	initSystemCoords();
142
143	+	if( !(globals->getUseInitTime()) )
144	+	info[0].currentTime = 0.0;
145	+	}
146	+
147	+	// make the output filenames
148	+
149	+	makeOutNames();
150
151	+	#ifdef IS_MPI
152	+	mpiSim->mpiRefresh();
153	+	#endif
154
155	<	// get the components and calculate the tot_nMol and indvidual n_mol
109	<	the_components = the_globals->getComponents();
110	<	components_nmol = new int[n_components];
111	<	comp_stamps = new MoleculeStamp*[n_components];
155	>	// initialize the Fortran
156
157	<	if( !the_globals->haveNMol() ){
114	<	// we don't have the total number of molecules, so we assume it is
115	<	// given in each component
157	>	initFortran();
158
159	<	tot_nmol = 0;
160	<	for( i=0; i<n_components; i++ ){
159	>	if (globals->haveMinimizer())
160	>	// make minimizer
161	>	makeMinimizer();
162	>	else
163	>	// make the integrator
164	>	makeIntegrator();
165
166	<	if( !the_components[i]->haveNMol() ){
121	<	// we have a problem
122	<	sprintf( painCave.errMsg,
123	<	"SimSetup Error. No global NMol or component NMol"
124	<	" given. Cannot calculate the number of atoms.\n" );
125	<	painCave.isFatal = 1;
126	<	simError();
127	<	}
166	>	}
167
129	–	tot_nmol += the_components[i]->getNMol();
130	–	components_nmol[i] = the_components[i]->getNMol();
131	–	}
132	–	}
133	–	else{
134	–	sprintf( painCave.errMsg,
135	–	"SimSetup error.\n"
136	–	"\tSorry, the ability to specify total"
137	–	" nMols and then give molfractions in the components\n"
138	–	"\tis not currently supported."
139	–	" Please give nMol in the components.\n" );
140	–	painCave.isFatal = 1;
141	–	simError();
142	–
143	–
144	–	//     tot_nmol = the_globals->getNMol();
145	–
146	–	//   //we have the total number of molecules, now we check for molfractions
147	–	//     for( i=0; i<n_components; i++ ){
148	–
149	–	//       if( !the_components[i]->haveMolFraction() ){
150	–
151	–	//  if( !the_components[i]->haveNMol() ){
152	–	//    //we have a problem
153	–	//    std::cerr << "SimSetup error. Neither molFraction nor "
154	–	//              << " nMol was given in component
155	–
156	–	}
168
169	<	#ifdef IS_MPI
170	<	strcpy( checkPointMsg, "Have the number of components" );
171	<	MPIcheckPoint();
172	<	#endif // is_mpi
169	>	void SimSetup::makeMolecules(void){
170	>	int i, j, k;
171	>	int exI, exJ, exK, exL, slI, slJ;
172	>	int tempI, tempJ, tempK, tempL;
173	>	int molI;
174	>	int stampID, atomOffset, rbOffset;
175	>	molInit molInfo;
176	>	DirectionalAtom* dAtom;
177	>	RigidBody* myRB;
178	>	StuntDouble* mySD;
179	>	LinkedAssign* extras;
180	>	LinkedAssign* current_extra;
181	>	AtomStamp* currentAtom;
182	>	BondStamp* currentBond;
183	>	BendStamp* currentBend;
184	>	TorsionStamp* currentTorsion;
185	>	RigidBodyStamp* currentRigidBody;
186
187	<	// make an array of molecule stamps that match the components used.
188	<	// also extract the used stamps out into a separate linked list
187	>	bond_pair* theBonds;
188	>	bend_set* theBends;
189	>	torsion_set* theTorsions;
190
191	<	simnfo->nComponents = n_components;
167	<	simnfo->componentsNmol = components_nmol;
168	<	simnfo->compStamps = comp_stamps;
169	<	simnfo->headStamp = new LinkedMolStamp();
170	<
171	<	char* id;
172	<	LinkedMolStamp* headStamp = simnfo->headStamp;
173	<	LinkedMolStamp* currentStamp = NULL;
174	<	for( i=0; i<n_components; i++ ){
191	>	set<int> skipList;
192
193	<	id = the_components[i]->getType();
194	<	comp_stamps[i] = NULL;
195	<
179	<	// check to make sure the component isn't already in the list
193	>	double phi, theta, psi;
194	>	char* molName;
195	>	char rbName[100];
196
197	<	comp_stamps[i] = headStamp->match( id );
182	<	if( comp_stamps[i] == NULL ){
183	<
184	<	// extract the component from the list;
185	<
186	<	currentStamp = the_stamps->extractMolStamp( id );
187	<	if( currentStamp == NULL ){
188	<	sprintf( painCave.errMsg,
189	<	"SimSetup error: Component \"%s\" was not found in the "
190	<	"list of declared molecules\n",
191	<	id );
192	<	painCave.isFatal = 1;
193	<	simError();
194	<	}
195	<
196	<	headStamp->add( currentStamp );
197	<	comp_stamps[i] = headStamp->match( id );
198	<	}
199	<	}
197	>	//init the forceField paramters
198
199	<	#ifdef IS_MPI
202	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
203	<	MPIcheckPoint();
204	<	#endif // is_mpi
205	<
199	>	the_ff->readParams();
200
201	+	// init the atoms
202
203	+	int nMembers, nNew, rb1, rb2;
204
205	<	// caclulate the number of atoms, bonds, bends and torsions
205	>	for (k = 0; k < nInfo; k++){
206	>	the_ff->setSimInfo(&(info[k]));
207
208	<	tot_atoms = 0;
212	<	tot_bonds = 0;
213	<	tot_bends = 0;
214	<	tot_torsions = 0;
215	<	for( i=0; i<n_components; i++ ){
216	<
217	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
218	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
219	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
220	<	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
221	<	}
208	>	atomOffset = 0;
209
210	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
210	>	for (i = 0; i < info[k].n_mol; i++){
211	>	stampID = info[k].molecules[i].getStampID();
212	>	molName = comp_stamps[stampID]->getID();
213
214	<	simnfo->n_atoms = tot_atoms;
215	<	simnfo->n_bonds = tot_bonds;
216	<	simnfo->n_bends = tot_bends;
217	<	simnfo->n_torsions = tot_torsions;
218	<	simnfo->n_SRI = tot_SRI;
219	<	simnfo->n_mol = tot_nmol;
214	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
215	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
216	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
217	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
218	>	molInfo.nRigidBodies = comp_stamps[stampID]->getNRigidBodies();
219	>
220	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
221
222	<
223	<	#ifdef IS_MPI
222	>	if (molInfo.nBonds > 0)
223	>	molInfo.myBonds = new (Bond *) [molInfo.nBonds];
224	>	else
225	>	molInfo.myBonds = NULL;
226
227	<	// divide the molecules among processors here.
228	<
229	<	mpiSim = new mpiSimulation( simnfo );
230	<
239	<
227	>	if (molInfo.nBends > 0)
228	>	molInfo.myBends = new (Bend *) [molInfo.nBends];
229	>	else
230	>	molInfo.myBends = NULL;
231
232	<	globalIndex = mpiSim->divideLabor();
232	>	if (molInfo.nTorsions > 0)
233	>	molInfo.myTorsions = new (Torsion *) [molInfo.nTorsions];
234	>	else
235	>	molInfo.myTorsions = NULL;
236
237	<
238	<
239	<	// set up the local variables
246	<
247	<	int localMol, allMol;
248	<	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
249	<
250	<	int* mol2proc = mpiSim->getMolToProcMap();
251	<	int* molCompType = mpiSim->getMolComponentType();
252	<
253	<	allMol = 0;
254	<	localMol = 0;
255	<	local_atoms = 0;
256	<	local_bonds = 0;
257	<	local_bends = 0;
258	<	local_torsions = 0;
259	<	for( i=0; i<n_components; i++ ){
260	<
261	<	for( j=0; j<components_nmol[i]; j++ ){
237	>	theBonds = new bond_pair[molInfo.nBonds];
238	>	theBends = new bend_set[molInfo.nBends];
239	>	theTorsions = new torsion_set[molInfo.nTorsions];
240
241	<	if( mol2proc[j] == worldRank ){
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	<
241	>	// make the Atoms
242
243	<	simnfo->n_atoms = mpiSim->getMyNlocal();
244	<
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 not equal.\n",
283	<	simnfo->n_atoms,
284	<	local_atoms );
285	<	painCave.isFatal = 1;
286	<	simError();
287	<	}
243	>	for (j = 0; j < molInfo.nAtoms; j++){
244	>	currentAtom = comp_stamps[stampID]->getAtom(j);
245
246	<	simnfo->n_bonds = local_bonds;
247	<	simnfo->n_bends = local_bends;
248	<	simnfo->n_torsions = local_torsions;
249	<	simnfo->n_SRI = local_SRI;
250	<	simnfo->n_mol = localMol;
246	>	if (currentAtom->haveOrientation()){
247	>	dAtom = new DirectionalAtom((j + atomOffset),
248	>	info[k].getConfiguration());
249	>	info[k].n_oriented++;
250	>	molInfo.myAtoms[j] = dAtom;
251
252	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
253	<	MPIcheckPoint();
254	<
298	<
299	<	#endif // is_mpi
300	<
252	>	// Directional Atoms have standard unit vectors which are oriented
253	>	// in space using the three Euler angles.  We assume the standard
254	>	// unit vector was originally along the z axis below.
255
256	<	// create the atom and short range interaction arrays
256	>	phi = currentAtom->getEulerPhi() * M_PI / 180.0;
257	>	theta = currentAtom->getEulerTheta() * M_PI / 180.0;
258	>	psi = currentAtom->getEulerPsi()* M_PI / 180.0;
259
260	<	Atom::createArrays(simnfo->n_atoms);
261	<	the_atoms = new Atom*[simnfo->n_atoms];
262	<	the_molecules = new Molecule[simnfo->n_mol];
263	<	int molIndex;
260	>	dAtom->setUnitFrameFromEuler(phi, theta, psi);
261	>
262	>	}
263	>	else{
264
265	<	// initialize the molecule's stampID's
265	>	molInfo.myAtoms[j] = new Atom((j + atomOffset), info[k].getConfiguration());
266
267	+	}
268	+
269	+	molInfo.myAtoms[j]->setType(currentAtom->getType());
270		#ifdef IS_MPI
312	–
271
272	<	molIndex = 0;
315	<	for(i=0; i<mpiSim->getTotNmol(); i++){
316	<
317	<	if(mol2proc[i] == worldRank ){
318	<	the_molecules[molIndex].setStampID( molCompType[i] );
319	<	molIndex++;
320	<	}
321	<	}
272	>	molInfo.myAtoms[j]->setGlobalIndex(globalAtomIndex[j + atomOffset]);
273
323	–	#else // is_mpi
324	–
325	–	molIndex = 0;
326	–	for(i=0; i<n_components; i++){
327	–	for(j=0; j<components_nmol[i]; j++ ){
328	–	the_molecules[molIndex].setStampID( i );
329	–	molIndex++;
330	–	}
331	–	}
332	–
333	–
274		#endif // is_mpi
275	+	}
276
277	+	// make the bonds
278	+	for (j = 0; j < molInfo.nBonds; j++){
279	+	currentBond = comp_stamps[stampID]->getBond(j);
280	+	theBonds[j].a = currentBond->getA() + atomOffset;
281	+	theBonds[j].b = currentBond->getB() + atomOffset;
282
283	<	if( simnfo->n_SRI ){
284	<	Exclude::createArray(simnfo->n_SRI);
339	<	the_excludes = new Exclude*[simnfo->n_SRI];
340	<	simnfo->globalExcludes = new int;
341	<	simnfo->n_exclude = tot_SRI;
342	<	}
343	<	else{
344	<
345	<	Exclude::createArray( 1 );
346	<	the_excludes = new Exclude*;
347	<	the_excludes[0] = new Exclude(0);
348	<	the_excludes[0]->setPair( 0,0 );
349	<	simnfo->globalExcludes = new int;
350	<	simnfo->globalExcludes[0] = 0;
351	<	simnfo->n_exclude = 0;
352	<	}
283	>	tempI = theBonds[j].a;
284	>	tempJ = theBonds[j].b;
285
286	<	// set the arrays into the SimInfo object
286	>	#ifdef IS_MPI
287	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
288	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
289	>	#else
290	>	exI = tempI + 1;
291	>	exJ = tempJ + 1;
292	>	#endif
293
294	<	simnfo->atoms = the_atoms;
295	<	simnfo->nGlobalExcludes = 0;
358	<	simnfo->excludes = the_excludes;
294	>	info[k].excludes->addPair(exI, exJ);
295	>	}
296
297	+	//make the bends
298	+	for (j = 0; j < molInfo.nBends; j++){
299	+	currentBend = comp_stamps[stampID]->getBend(j);
300	+	theBends[j].a = currentBend->getA() + atomOffset;
301	+	theBends[j].b = currentBend->getB() + atomOffset;
302	+	theBends[j].c = currentBend->getC() + atomOffset;
303
304	<	// get some of the tricky things that may still be in the globals
304	>	if (currentBend->haveExtras()){
305	>	extras = currentBend->getExtras();
306	>	current_extra = extras;
307
308	<
309	<	if( the_globals->haveBox() ){
310	<	simnfo->box_x = the_globals->getBox();
311	<	simnfo->box_y = the_globals->getBox();
312	<	simnfo->box_z = the_globals->getBox();
313	<	}
314	<	else if( the_globals->haveDensity() ){
308	>	while (current_extra != NULL){
309	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
310	>	switch (current_extra->getType()){
311	>	case 0:
312	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
313	>	theBends[j].isGhost = 1;
314	>	break;
315
316	<	double vol;
317	<	vol = (double)tot_nmol / the_globals->getDensity();
318	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
319	<	simnfo->box_y = simnfo->box_x;
320	<	simnfo->box_z = simnfo->box_x;
376	<	}
377	<	else{
378	<	if( !the_globals->haveBoxX() ){
379	<	sprintf( painCave.errMsg,
380	<	"SimSetup error, no periodic BoxX size given.\n" );
381	<	painCave.isFatal = 1;
382	<	simError();
383	<	}
384	<	simnfo->box_x = the_globals->getBoxX();
316	>	case 1:
317	>	theBends[j].ghost = (int) current_extra->getDouble() +
318	>	atomOffset;
319	>	theBends[j].isGhost = 1;
320	>	break;
321
322	<	if( !the_globals->haveBoxY() ){
323	<	sprintf( painCave.errMsg,
324	<	"SimSetup error, no periodic BoxY size given.\n" );
325	<	painCave.isFatal = 1;
326	<	simError();
327	<	}
328	<	simnfo->box_y = the_globals->getBoxY();
322	>	default:
323	>	sprintf(painCave.errMsg,
324	>	"SimSetup Error: ghostVectorSource was neither a "
325	>	"double nor an int.\n"
326	>	"-->Bend[%d] in %s\n",
327	>	j, comp_stamps[stampID]->getID());
328	>	painCave.isFatal = 1;
329	>	simError();
330	>	}
331	>	}
332	>	else{
333	>	sprintf(painCave.errMsg,
334	>	"SimSetup Error: unhandled bend assignment:\n"
335	>	"    -->%s in Bend[%d] in %s\n",
336	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
337	>	painCave.isFatal = 1;
338	>	simError();
339	>	}
340
341	<	if( !the_globals->haveBoxZ() ){
342	<	sprintf( painCave.errMsg,
343	<	"SimSetup error, no periodic BoxZ size given.\n" );
397	<	painCave.isFatal = 1;
398	<	simError();
399	<	}
400	<	simnfo->box_z = the_globals->getBoxZ();
401	<	}
341	>	current_extra = current_extra->getNext();
342	>	}
343	>	}
344
345	+	if (theBends[j].isGhost) {
346	+
347	+	tempI = theBends[j].a;
348	+	tempJ = theBends[j].b;
349	+
350		#ifdef IS_MPI
351	<	strcpy( checkPointMsg, "Box size set up" );
352	<	MPIcheckPoint();
353	<	#endif // is_mpi
351	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
352	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
353	>	#else
354	>	exI = tempI + 1;
355	>	exJ = tempJ + 1;
356	>	#endif
357	>	info[k].excludes->addPair(exI, exJ);
358
359	+	} else {
360
361	<	// initialize the arrays
361	>	tempI = theBends[j].a;
362	>	tempJ = theBends[j].b;
363	>	tempK = theBends[j].c;
364	>
365	>	#ifdef IS_MPI
366	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
367	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
368	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
369	>	#else
370	>	exI = tempI + 1;
371	>	exJ = tempJ + 1;
372	>	exK = tempK + 1;
373	>	#endif
374	>
375	>	info[k].excludes->addPair(exI, exK);
376	>	info[k].excludes->addPair(exI, exJ);
377	>	info[k].excludes->addPair(exJ, exK);
378	>	}
379	>	}
380
381	<	the_ff->setSimInfo( simnfo );
381	>	for (j = 0; j < molInfo.nTorsions; j++){
382	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
383	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
384	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
385	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
386	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
387
388	<	makeMolecules();
389	<	simnfo->identArray = new int[simnfo->n_atoms];
390	<	for(i=0; i<simnfo->n_atoms; i++){
391	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
417	<	}
418	<
419	<	if (the_globals->getUseRF() ) {
420	<	simnfo->useReactionField = 1;
421	<
422	<	if( !the_globals->haveECR() ){
423	<	sprintf( painCave.errMsg,
424	<	"SimSetup Warning: using default value of 1/2 the smallest "
425	<	"box length for the electrostaticCutoffRadius.\n"
426	<	"I hope you have a very fast processor!\n");
427	<	painCave.isFatal = 0;
428	<	simError();
429	<	double smallest;
430	<	smallest = simnfo->box_x;
431	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
432	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
433	<	simnfo->ecr = 0.5 * smallest;
434	<	} else {
435	<	simnfo->ecr        = the_globals->getECR();
436	<	}
388	>	tempI = theTorsions[j].a;
389	>	tempJ = theTorsions[j].b;
390	>	tempK = theTorsions[j].c;
391	>	tempL = theTorsions[j].d;
392
393	<	if( !the_globals->haveEST() ){
394	<	sprintf( painCave.errMsg,
395	<	"SimSetup Warning: using default value of 0.05 * the "
396	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
397	<	);
398	<	painCave.isFatal = 0;
399	<	simError();
400	<	simnfo->est = 0.05 * simnfo->ecr;
401	<	} else {
402	<	simnfo->est        = the_globals->getEST();
403	<	}
404	<
405	<	if(!the_globals->haveDielectric() ){
406	<	sprintf( painCave.errMsg,
407	<	"SimSetup Error: You are trying to use Reaction Field without"
408	<	"setting a dielectric constant!\n"
409	<	);
410	<	painCave.isFatal = 1;
456	<	simError();
457	<	}
458	<	simnfo->dielectric = the_globals->getDielectric();
459	<	} else {
460	<	if (simnfo->n_dipoles) {
461	<
462	<	if( !the_globals->haveECR() ){
463	<	sprintf( painCave.errMsg,
464	<	"SimSetup Warning: using default value of 1/2 the smallest"
465	<	"box length for the electrostaticCutoffRadius.\n"
466	<	"I hope you have a very fast processor!\n");
467	<	painCave.isFatal = 0;
468	<	simError();
469	<	double smallest;
470	<	smallest = simnfo->box_x;
471	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
472	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
473	<	simnfo->ecr = 0.5 * smallest;
474	<	} else {
475	<	simnfo->ecr        = the_globals->getECR();
393	>	#ifdef IS_MPI
394	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
395	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
396	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
397	>	exL = info[k].atoms[tempL]->getGlobalIndex() + 1;
398	>	#else
399	>	exI = tempI + 1;
400	>	exJ = tempJ + 1;
401	>	exK = tempK + 1;
402	>	exL = tempL + 1;
403	>	#endif
404	>
405	>	info[k].excludes->addPair(exI, exJ);
406	>	info[k].excludes->addPair(exI, exK);
407	>	info[k].excludes->addPair(exI, exL);
408	>	info[k].excludes->addPair(exJ, exK);
409	>	info[k].excludes->addPair(exJ, exL);
410	>	info[k].excludes->addPair(exK, exL);
411		}
412	+
413
414	<	if( !the_globals->haveEST() ){
415	<	sprintf( painCave.errMsg,
416	<	"SimSetup Warning: using default value of 5% of the"
481	<	"electrostaticCutoffRadius for the "
482	<	"electrostaticSkinThickness\n"
483	<	);
484	<	painCave.isFatal = 0;
485	<	simError();
486	<	simnfo->est = 0.05 * simnfo->ecr;
487	<	} else {
488	<	simnfo->est        = the_globals->getEST();
489	<	}
490	<	}
491	<	}
414	>	molInfo.myRigidBodies.clear();
415	>
416	>	for (j = 0; j < molInfo.nRigidBodies; j++){
417
418	<	#ifdef IS_MPI
419	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
495	<	MPIcheckPoint();
496	<	#endif // is_mpi
418	>	currentRigidBody = comp_stamps[stampID]->getRigidBody(j);
419	>	nMembers = currentRigidBody->getNMembers();
420
421	<	if( the_globals->haveInitialConfig() ){
499	<
500	<	InitializeFromFile* fileInit;
501	<	#ifdef IS_MPI // is_mpi
502	<	if( worldRank == 0 ){
503	<	#endif //is_mpi
504	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
505	<	#ifdef IS_MPI
506	<	}else fileInit = new InitializeFromFile( NULL );
507	<	#endif
508	<	fileInit->read_xyz( simnfo ); // default velocities on
421	>	// Create the Rigid Body:
422
423	<	delete fileInit;
511	<	}
512	<	else{
423	>	myRB = new RigidBody();
424
425	<	#ifdef IS_MPI
425	>	sprintf(rbName,"%s_RB_%d", molName, j);
426	>	myRB->setType(rbName);
427	>
428	>	for (rb1 = 0; rb1 < nMembers; rb1++) {
429
430	<	// no init from bass
431	<
518	<	sprintf( painCave.errMsg,
519	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
520	<	painCave.isFatal;
521	<	simError();
522	<
523	<	#else
430	>	// molI is atom numbering inside this molecule
431	>	molI = currentRigidBody->getMember(rb1);
432
433	<	initFromBass();
433	>	// tempI is atom numbering on local processor
434	>	tempI = molI + atomOffset;
435
436	+	// currentAtom is the AtomStamp (which we need for
437	+	// rigid body reference positions)
438	+	currentAtom = comp_stamps[stampID]->getAtom(molI);
439
440	<	#endif
441	<	}
440	>	// When we add to the rigid body, add the atom itself and
441	>	// the stamp info:
442
443	+	myRB->addAtom(info[k].atoms[tempI], currentAtom);
444	+
445	+	// Add this atom to the Skip List for the integrators
446		#ifdef IS_MPI
447	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
448	<	MPIcheckPoint();
449	<	#endif // is_mpi
447	>	slI = info[k].atoms[tempI]->getGlobalIndex();
448	>	#else
449	>	slI = tempI;
450	>	#endif
451	>	skipList.insert(slI);
452	>
453	>	}
454	>
455	>	for(rb1 = 0; rb1 < nMembers - 1; rb1++) {
456	>	for(rb2 = rb1+1; rb2 < nMembers; rb2++) {
457	>
458	>	tempI = currentRigidBody->getMember(rb1);
459	>	tempJ = currentRigidBody->getMember(rb2);
460	>
461	>	// Some explanation is required here.
462	>	// Fortran indexing starts at 1, while c indexing starts at 0
463	>	// Also, in parallel computations, the GlobalIndex is
464	>	// used for the exclude list:
465	>
466	>	#ifdef IS_MPI
467	>	exI = molInfo.myAtoms[tempI]->getGlobalIndex() + 1;
468	>	exJ = molInfo.myAtoms[tempJ]->getGlobalIndex() + 1;
469	>	#else
470	>	exI = molInfo.myAtoms[tempI]->getIndex() + 1;
471	>	exJ = molInfo.myAtoms[tempJ]->getIndex() + 1;
472	>	#endif
473	>
474	>	info[k].excludes->addPair(exI, exJ);
475	>
476	>	}
477	>	}
478
479	+	molInfo.myRigidBodies.push_back(myRB);
480	+	info[k].rigidBodies.push_back(myRB);
481	+	}
482	+
483
484	<
485	<
539	<
484	>	// After this is all set up, scan through the atoms to
485	>	// see if they can be added to the integrableObjects:
486
487	<
487	>	molInfo.myIntegrableObjects.clear();
488	>
489	>
490	>	for (j = 0; j < molInfo.nAtoms; j++){
491	>
492		#ifdef IS_MPI
493	<	if( worldRank == 0 ){
494	<	#endif // is_mpi
495	<
496	<	if( the_globals->haveFinalConfig() ){
497	<	strcpy( simnfo->finalName, the_globals->getFinalConfig() );
498	<	}
499	<	else{
500	<	strcpy( simnfo->finalName, inFileName );
501	<	char* endTest;
502	<	int nameLength = strlen( simnfo->finalName );
503	<	endTest = &(simnfo->finalName[nameLength - 5]);
504	<	if( !strcmp( endTest, ".bass" ) ){
555	<	strcpy( endTest, ".eor" );
493	>	slJ = molInfo.myAtoms[j]->getGlobalIndex();
494	>	#else
495	>	slJ = j+atomOffset;
496	>	#endif
497	>
498	>	// if they aren't on the skip list, then they can be integrated
499	>
500	>	if (skipList.find(slJ) == skipList.end()) {
501	>	mySD = (StuntDouble *) molInfo.myAtoms[j];
502	>	info[k].integrableObjects.push_back(mySD);
503	>	molInfo.myIntegrableObjects.push_back(mySD);
504	>	}
505		}
506	<	else if( !strcmp( endTest, ".BASS" ) ){
507	<	strcpy( endTest, ".eor" );
506	>
507	>	// all rigid bodies are integrated:
508	>
509	>	for (j = 0; j < molInfo.nRigidBodies; j++) {
510	>	mySD = (StuntDouble *) molInfo.myRigidBodies[j];
511	>	info[k].integrableObjects.push_back(mySD);
512	>	molInfo.myIntegrableObjects.push_back(mySD);
513		}
560	–	else{
561	–	endTest = &(simnfo->finalName[nameLength - 4]);
562	–	if( !strcmp( endTest, ".bss" ) ){
563	–	strcpy( endTest, ".eor" );
564	–	}
565	–	else if( !strcmp( endTest, ".mdl" ) ){
566	–	strcpy( endTest, ".eor" );
567	–	}
568	–	else{
569	–	strcat( simnfo->finalName, ".eor" );
570	–	}
571	–	}
572	–	}
514
515	<	// make the sample and status out names
516	<
517	<	strcpy( simnfo->sampleName, inFileName );
518	<	char* endTest;
519	<	int nameLength = strlen( simnfo->sampleName );
520	<	endTest = &(simnfo->sampleName[nameLength - 5]);
521	<	if( !strcmp( endTest, ".bass" ) ){
522	<	strcpy( endTest, ".dump" );
523	<	}
524	<	else if( !strcmp( endTest, ".BASS" ) ){
525	<	strcpy( endTest, ".dump" );
526	<	}
527	<	else{
528	<	endTest = &(simnfo->sampleName[nameLength - 4]);
529	<	if( !strcmp( endTest, ".bss" ) ){
530	<	strcpy( endTest, ".dump" );
531	<	}
591	<	else if( !strcmp( endTest, ".mdl" ) ){
592	<	strcpy( endTest, ".dump" );
593	<	}
594	<	else{
595	<	strcat( simnfo->sampleName, ".dump" );
596	<	}
597	<	}
598	<
599	<	strcpy( simnfo->statusName, inFileName );
600	<	nameLength = strlen( simnfo->statusName );
601	<	endTest = &(simnfo->statusName[nameLength - 5]);
602	<	if( !strcmp( endTest, ".bass" ) ){
603	<	strcpy( endTest, ".stat" );
604	<	}
605	<	else if( !strcmp( endTest, ".BASS" ) ){
606	<	strcpy( endTest, ".stat" );
607	<	}
608	<	else{
609	<	endTest = &(simnfo->statusName[nameLength - 4]);
610	<	if( !strcmp( endTest, ".bss" ) ){
611	<	strcpy( endTest, ".stat" );
612	<	}
613	<	else if( !strcmp( endTest, ".mdl" ) ){
614	<	strcpy( endTest, ".stat" );
615	<	}
616	<	else{
617	<	strcat( simnfo->statusName, ".stat" );
618	<	}
619	<	}
620	<
621	<	#ifdef IS_MPI
515	>
516	>	// send the arrays off to the forceField for init.
517	>
518	>	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
519	>	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
520	>	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
521	>	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
522	>	theTorsions);
523	>
524	>	info[k].molecules[i].initialize(molInfo);
525	>
526	>
527	>	atomOffset += molInfo.nAtoms;
528	>	delete[] theBonds;
529	>	delete[] theBends;
530	>	delete[] theTorsions;
531	>	}
532		}
533	+
534	+	#ifdef IS_MPI
535	+	sprintf(checkPointMsg, "all molecules initialized succesfully");
536	+	MPIcheckPoint();
537		#endif // is_mpi
624	–
625	–	// set the status, sample, and themal kick times
626	–
627	–	if( the_globals->haveSampleTime() ){
628	–	simnfo->sampleTime = the_globals->getSampleTime();
629	–	simnfo->statusTime = simnfo->sampleTime;
630	–	simnfo->thermalTime = simnfo->sampleTime;
631	–	}
632	–	else{
633	–	simnfo->sampleTime = the_globals->getRunTime();
634	–	simnfo->statusTime = simnfo->sampleTime;
635	–	simnfo->thermalTime = simnfo->sampleTime;
636	–	}
538
539	<	if( the_globals->haveStatusTime() ){
639	<	simnfo->statusTime = the_globals->getStatusTime();
640	<	}
539	>	// clean up the forcefield
540
541	<	if( the_globals->haveThermalTime() ){
643	<	simnfo->thermalTime = the_globals->getThermalTime();
644	<	}
541	>	if (!globals->haveLJrcut()){
542
543	<	// check for the temperature set flag
543	>	the_ff->calcRcut();
544
545	<	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
545	>	} else {
546	>
547	>	the_ff->setRcut( globals->getLJrcut() );
548	>	}
549
550	+	the_ff->cleanMe();
551	+	}
552
553	<	//   // make the longe range forces and the integrator
553	>	void SimSetup::initFromBass(void){
554	>	int i, j, k;
555	>	int n_cells;
556	>	double cellx, celly, cellz;
557	>	double temp1, temp2, temp3;
558	>	int n_per_extra;
559	>	int n_extra;
560	>	int have_extra, done;
561
562	<	//   new AllLong( simnfo );
562	>	double vel[3];
563	>	vel[0] = 0.0;
564	>	vel[1] = 0.0;
565	>	vel[2] = 0.0;
566
567	<	if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff );
568	<	if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
567	>	temp1 = (double) tot_nmol / 4.0;
568	>	temp2 = pow(temp1, (1.0 / 3.0));
569	>	temp3 = ceil(temp2);
570
571	+	have_extra = 0;
572	+	if (temp2 < temp3){
573	+	// we have a non-complete lattice
574	+	have_extra = 1;
575
576	+	n_cells = (int) temp3 - 1;
577	+	cellx = info[0].boxL[0] / temp3;
578	+	celly = info[0].boxL[1] / temp3;
579	+	cellz = info[0].boxL[2] / temp3;
580	+	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
581	+	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
582	+	n_per_extra = (int) ceil(temp1);
583
584	<	// initialize the Fortran
585	<
586	<	simnfo->refreshSim();
587	<
588	<	if( !strcmp( simnfo->mixingRule, "standard") ){
589	<	the_ff->initForceField( LB_MIXING_RULE );
584	>	if (n_per_extra > 4){
585	>	sprintf(painCave.errMsg,
586	>	"SimSetup error. There has been an error in constructing"
587	>	" the non-complete lattice.\n");
588	>	painCave.isFatal = 1;
589	>	simError();
590	>	}
591		}
667	–	else if( !strcmp( simnfo->mixingRule, "explicit") ){
668	–	the_ff->initForceField( EXPLICIT_MIXING_RULE );
669	–	}
592		else{
593	<	sprintf( painCave.errMsg,
594	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
595	<	simnfo->mixingRule );
596	<	painCave.isFatal = 1;
675	<	simError();
593	>	n_cells = (int) temp3;
594	>	cellx = info[0].boxL[0] / temp3;
595	>	celly = info[0].boxL[1] / temp3;
596	>	cellz = info[0].boxL[2] / temp3;
597		}
598
599	+	current_mol = 0;
600	+	current_comp_mol = 0;
601	+	current_comp = 0;
602	+	current_atom_ndx = 0;
603
604	<	#ifdef IS_MPI
605	<	strcpy( checkPointMsg,
606	<	"Successfully intialized the mixingRule for Fortran." );
607	<	MPIcheckPoint();
683	<	#endif // is_mpi
684	<	}
604	>	for (i = 0; i < n_cells ; i++){
605	>	for (j = 0; j < n_cells; j++){
606	>	for (k = 0; k < n_cells; k++){
607	>	makeElement(i * cellx, j * celly, k * cellz);
608
609	+	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
610
611	<	void SimSetup::makeMolecules( void ){
611	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
612
613	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
614	<	molInit info;
615	<	DirectionalAtom* dAtom;
616	<	LinkedAssign* extras;
693	<	LinkedAssign* current_extra;
694	<	AtomStamp* currentAtom;
695	<	BondStamp* currentBond;
696	<	BendStamp* currentBend;
697	<	TorsionStamp* currentTorsion;
698	<
699	<	//init the forceField paramters
613	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
614	>	}
615	>	}
616	>	}
617
618	<	the_ff->readParams();
618	>	if (have_extra){
619	>	done = 0;
620
621	<
622	<	// init the molecules
621	>	int start_ndx;
622	>	for (i = 0; i < (n_cells + 1) && !done; i++){
623	>	for (j = 0; j < (n_cells + 1) && !done; j++){
624	>	if (i < n_cells){
625	>	if (j < n_cells){
626	>	start_ndx = n_cells;
627	>	}
628	>	else
629	>	start_ndx = 0;
630	>	}
631	>	else
632	>	start_ndx = 0;
633
634	<	atomOffset = 0;
635	<	excludeOffset = 0;
636	<	for(i=0; i<simnfo->n_mol; i++){
709	<
710	<	stampID = the_molecules[i].getStampID();
634	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
635	>	makeElement(i * cellx, j * celly, k * cellz);
636	>	done = (current_mol >= tot_nmol);
637
638	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
639	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
640	<	info.nBends    = comp_stamps[stampID]->getNBends();
641	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
642	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
638	>	if (!done && n_per_extra > 1){
639	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
640	>	k * cellz);
641	>	done = (current_mol >= tot_nmol);
642	>	}
643
644	<	info.myAtoms = &the_atoms[atomOffset];
645	<	info.myExcludes = &the_excludes[excludeOffset];
646	<	info.myBonds = new Bond*[info.nBonds];
647	<	info.myBends = new Bend*[info.nBends];
648	<	info.myTorsions = new Torsions*[info.nTorsions];
644	>	if (!done && n_per_extra > 2){
645	>	makeElement(i * cellx, j * celly + 0.5 * celly,
646	>	k * cellz + 0.5 * cellz);
647	>	done = (current_mol >= tot_nmol);
648	>	}
649
650	<	theBonds = new bond_pair[info.nBonds];
651	<	theBends = new bend_set[info.nBends];
652	<	theTorsions = new torsion_set[info.nTorsions];
653	<
654	<	// make the Atoms
655	<
730	<	for(j=0; j<info.nAtoms; j++){
731	<
732	<	currentAtom = theComponents[stampID]->getAtom( j );
733	<	if( currentAtom->haveOrientation() ){
734	<
735	<	dAtom = new DirectionalAtom(j + atomOffset);
736	<	simnfo->n_oriented++;
737	<	info.myAtoms[j] = dAtom;
738	<
739	<	ux = currentAtom->getOrntX();
740	<	uy = currentAtom->getOrntY();
741	<	uz = currentAtom->getOrntZ();
742	<
743	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
744	<
745	<	u = sqrt( uSqr );
746	<	ux = ux / u;
747	<	uy = uy / u;
748	<	uz = uz / u;
749	<
750	<	dAtom->setSUx( ux );
751	<	dAtom->setSUy( uy );
752	<	dAtom->setSUz( uz );
650	>	if (!done && n_per_extra > 3){
651	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
652	>	k * cellz + 0.5 * cellz);
653	>	done = (current_mol >= tot_nmol);
654	>	}
655	>	}
656		}
657	<	else{
658	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
756	<	}
757	<	info.myAtoms[j]->setType( currentAtom->getType() );
758	<
759	<	#ifdef IS_MPI
760	<
761	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
762	<
763	<	#endif // is_mpi
764	<	}
765	<
766	<	// make the bonds
767	<	for(j=0; j<info.nBonds; j++){
768	<
769	<	currentBond = comp_stamps[stampID]->getBond( j );
770	<	theBonds[j].a = currentBond->getA() + atomOffset;
771	<	theBonds[j].b = currentBond->getB() + atomOffset;
657	>	}
658	>	}
659
660	<	exI = theBonds[i].a;
661	<	exJ = theBonds[i].b;
660	>	for (i = 0; i < info[0].n_atoms; i++){
661	>	info[0].atoms[i]->setVel(vel);
662	>	}
663	>	}
664
665	<	// exclude_I must always be the smaller of the pair
666	<	if( exI > exJ ){
667	<	tempEx = exI;
668	<	exI = exJ;
669	<	exJ = tempEx;
670	<	}
782	<	#ifdef IS_MPI
783	<	tempEx = exI;
784	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
785	<	tempEx = exJ;
786	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
787	<
788	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
789	<	#else  // isn't MPI
790	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
791	<	#endif  //is_mpi
792	<	}
793	<	excludeOffset += info.nBonds;
665	>	void SimSetup::makeElement(double x, double y, double z){
666	>	int k;
667	>	AtomStamp* current_atom;
668	>	DirectionalAtom* dAtom;
669	>	double rotMat[3][3];
670	>	double pos[3];
671
672	<	//make the bends
673	<	for(j=0; j<info.nBends; j++){
674	<
675	<	currentBend = comp_stamps[stampID]->getBend( j );
676	<	theBends[j].a = currentBend->getA() + atomOffset;
677	<	theBends[j].b = currentBend->getB() + atomOffset;
678	<	theBends[j].c = currentBend->getC() + atomOffset;
679	<
680	<	if( currentBend->haveExtras() ){
681	<
682	<	extras = current_bend->getExtras();
806	<	current_extra = extras;
807	<
808	<	while( current_extra != NULL ){
809	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
810	<
811	<	switch( current_extra->getType() ){
812	<
813	<	case 0:
814	<	theBends[j].ghost =
815	<	current_extra->getInt() + atomOffset;
816	<	theBends[j].isGhost = 1;
817	<	break;
818	<
819	<	case 1:
820	<	theBends[j].ghost =
821	<	(int)current_extra->getDouble() + atomOffset;
822	<	theBends[j].isGhost = 1;
823	<	break;
824	<
825	<	default:
826	<	sprintf( painCave.errMsg,
827	<	"SimSetup Error: ghostVectorSource was neiter a "
828	<	"double nor an int.\n"
829	<	"-->Bend[%d] in %s\n",
830	<	j, comp_stamps[stampID]->getID() );
831	<	painCave.isFatal = 1;
832	<	simError();
833	<	}
834	<	}
835	<
836	<	else{
837	<
838	<	sprintf( painCave.errMsg,
839	<	"SimSetup Error: unhandled bend assignment:\n"
840	<	"    -->%s in Bend[%d] in %s\n",
841	<	current_extra->getlhs(),
842	<	j, comp_stamps[stampID]->getID() );
843	<	painCave.isFatal = 1;
844	<	simError();
845	<	}
846	<
847	<	current_extra = current_extra->getNext();
848	<	}
849	<	}
850	<
851	<	if( !theBends[j].isGhost ){
852	<
853	<	exI = theBends[j].a;
854	<	exJ = theBends[j].c;
855	<	}
856	<	else{
857	<
858	<	exI = theBends[j].a;
859	<	exJ = theBends[j].b;
860	<	}
861	<
862	<	// exclude_I must always be the smaller of the pair
863	<	if( exI > exJ ){
864	<	tempEx = exI;
865	<	exI = exJ;
866	<	exJ = tempEx;
867	<	}
868	<	#ifdef IS_MPI
869	<	tempEx = exI;
870	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
871	<	tempEx = exJ;
872	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
873	<
874	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
875	<	#else  // isn't MPI
876	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
877	<	#endif  //is_mpi
672	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
673	>	current_atom = comp_stamps[current_comp]->getAtom(k);
674	>	if (!current_atom->havePosition()){
675	>	sprintf(painCave.errMsg,
676	>	"SimSetup:initFromBass error.\n"
677	>	"\tComponent %s, atom %s does not have a position specified.\n"
678	>	"\tThe initialization routine is unable to give a start"
679	>	" position.\n",
680	>	comp_stamps[current_comp]->getID(), current_atom->getType());
681	>	painCave.isFatal = 1;
682	>	simError();
683		}
879	–	excludeOffset += info.nBends;
684
685	<	for(j=0; j<info.nTorsions; j++){
686	<
687	<	currentTorsion = comp_stamps[stampID]->getTorsion( j );
884	<	theTorsions[j].a = currentTorsion->getA() + atomOffset;
885	<	theTorsions[j].b = currentTorsion->getB() + atomOffset;
886	<	theTorsions[j].c = currentTorsion->getC() + atomOffset;
887	<	theTorsions[j].d = currentTorsion->getD() + atomOffset;
888	<
889	<	exI = theTorsions[j].a;
890	<	exJ = theTorsions[j].d;
685	>	pos[0] = x + current_atom->getPosX();
686	>	pos[1] = y + current_atom->getPosY();
687	>	pos[2] = z + current_atom->getPosZ();
688
689	<	// exclude_I must always be the smaller of the pair
893	<	if( exI > exJ ){
894	<	tempEx = exI;
895	<	exI = exJ;
896	<	exJ = tempEx;
897	<	}
898	<	#ifdef IS_MPI
899	<	tempEx = exI;
900	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
901	<	tempEx = exJ;
902	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
903	<
904	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
905	<	#else  // isn't MPI
906	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
907	<	#endif  //is_mpi
908	<	}
909	<	excludeOffset += info.nTorsions;
689	>	info[0].atoms[current_atom_ndx]->setPos(pos);
690
691	<
692	<	// send the arrays off to the forceField for init.
691	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
692	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
693
694	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
695	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
696	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
917	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
694	>	rotMat[0][0] = 1.0;
695	>	rotMat[0][1] = 0.0;
696	>	rotMat[0][2] = 0.0;
697
698	+	rotMat[1][0] = 0.0;
699	+	rotMat[1][1] = 1.0;
700	+	rotMat[1][2] = 0.0;
701
702	<	the_molecules[i].initialize( info );
703	<	atomOffset += info.nAtoms;
702	>	rotMat[2][0] = 0.0;
703	>	rotMat[2][1] = 0.0;
704	>	rotMat[2][2] = 1.0;
705	>
706	>	dAtom->setA(rotMat);
707	>	}
708	>
709	>	current_atom_ndx++;
710		}
711
712	<	// clean up the forcefield
713	<	the_ff->calcRcut();
714	<	the_ff->cleanMe();
712	>	current_mol++;
713	>	current_comp_mol++;
714	>
715	>	if (current_comp_mol >= components_nmol[current_comp]){
716	>	current_comp_mol = 0;
717	>	current_comp++;
718	>	}
719		}
720
929	–	void SimSetup::initFromBass( void ){
721
722	<	int i, j, k;
723	<	int n_cells;
933	<	double cellx, celly, cellz;
934	<	double temp1, temp2, temp3;
935	<	int n_per_extra;
936	<	int n_extra;
937	<	int have_extra, done;
722	>	void SimSetup::gatherInfo(void){
723	>	int i;
724
725	<	temp1 = (double)tot_nmol / 4.0;
726	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
941	<	temp3 = ceil( temp2 );
725	>	ensembleCase = -1;
726	>	ffCase = -1;
727
728	<	have_extra =0;
944	<	if( temp2 < temp3 ){ // we have a non-complete lattice
945	<	have_extra =1;
728	>	// set the easy ones first
729
730	<	n_cells = (int)temp3 - 1;
731	<	cellx = simnfo->box_x / temp3;
732	<	celly = simnfo->box_y / temp3;
733	<	cellz = simnfo->box_z / temp3;
734	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
735	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
953	<	n_per_extra = (int)ceil( temp1 );
730	>	for (i = 0; i < nInfo; i++){
731	>	info[i].target_temp = globals->getTargetTemp();
732	>	info[i].dt = globals->getDt();
733	>	info[i].run_time = globals->getRunTime();
734	>	}
735	>	n_components = globals->getNComponents();
736
737	<	if( n_per_extra > 4){
738	<	sprintf( painCave.errMsg,
739	<	"SimSetup error. There has been an error in constructing"
740	<	" the non-complete lattice.\n" );
741	<	painCave.isFatal = 1;
742	<	simError();
743	<	}
737	>
738	>	// get the forceField
739	>
740	>	strcpy(force_field, globals->getForceField());
741	>
742	>	if (!strcasecmp(force_field, "DUFF")){
743	>	ffCase = FF_DUFF;
744		}
745	+	else if (!strcasecmp(force_field, "LJ")){
746	+	ffCase = FF_LJ;
747	+	}
748	+	else if (!strcasecmp(force_field, "EAM")){
749	+	ffCase = FF_EAM;
750	+	}
751	+	else if (!strcasecmp(force_field, "WATER")){
752	+	ffCase = FF_H2O;
753	+	}
754		else{
755	<	n_cells = (int)temp3;
756	<	cellx = simnfo->box_x / temp3;
757	<	celly = simnfo->box_y / temp3;
758	<	cellz = simnfo->box_z / temp3;
755	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
756	>	force_field);
757	>	painCave.isFatal = 1;
758	>	simError();
759		}
760
761	<	current_mol = 0;
971	<	current_comp_mol = 0;
972	<	current_comp = 0;
973	<	current_atom_ndx = 0;
761	>	// get the ensemble
762
763	<	for( i=0; i < n_cells ; i++ ){
976	<	for( j=0; j < n_cells; j++ ){
977	<	for( k=0; k < n_cells; k++ ){
763	>	strcpy(ensemble, globals->getEnsemble());
764
765	<	makeElement( i * cellx,
766	<	j * celly,
767	<	k * cellz );
765	>	if (!strcasecmp(ensemble, "NVE")){
766	>	ensembleCase = NVE_ENS;
767	>	}
768	>	else if (!strcasecmp(ensemble, "NVT")){
769	>	ensembleCase = NVT_ENS;
770	>	}
771	>	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
772	>	ensembleCase = NPTi_ENS;
773	>	}
774	>	else if (!strcasecmp(ensemble, "NPTf")){
775	>	ensembleCase = NPTf_ENS;
776	>	}
777	>	else if (!strcasecmp(ensemble, "NPTxyz")){
778	>	ensembleCase = NPTxyz_ENS;
779	>	}
780	>	else{
781	>	sprintf(painCave.errMsg,
782	>	"SimSetup Warning. Unrecognized Ensemble -> %s \n"
783	>	"\treverting to NVE for this simulation.\n",
784	>	ensemble);
785	>	painCave.isFatal = 0;
786	>	simError();
787	>	strcpy(ensemble, "NVE");
788	>	ensembleCase = NVE_ENS;
789	>	}
790
791	<	makeElement( i * cellx + 0.5 * cellx,
792	<	j * celly + 0.5 * celly,
985	<	k * cellz );
791	>	for (i = 0; i < nInfo; i++){
792	>	strcpy(info[i].ensemble, ensemble);
793
794	<	makeElement( i * cellx,
988	<	j * celly + 0.5 * celly,
989	<	k * cellz + 0.5 * cellz );
794	>	// get the mixing rule
795
796	<	makeElement( i * cellx + 0.5 * cellx,
797	<	j * celly,
993	<	k * cellz + 0.5 * cellz );
994	<	}
995	<	}
796	>	strcpy(info[i].mixingRule, globals->getMixingRule());
797	>	info[i].usePBC = globals->getPBC();
798		}
799
800	<	if( have_extra ){
999	<	done = 0;
800	>	// get the components and calculate the tot_nMol and indvidual n_mol
801
802	<	int start_ndx;
803	<	for( i=0; i < (n_cells+1) && !done; i++ ){
1003	<	for( j=0; j < (n_cells+1) && !done; j++ ){
802	>	the_components = globals->getComponents();
803	>	components_nmol = new int[n_components];
804
1005	–	if( i < n_cells ){
805
806	<	if( j < n_cells ){
807	<	start_ndx = n_cells;
808	<	}
1010	<	else start_ndx = 0;
1011	<	}
1012	<	else start_ndx = 0;
806	>	if (!globals->haveNMol()){
807	>	// we don't have the total number of molecules, so we assume it is
808	>	// given in each component
809
810	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
810	>	tot_nmol = 0;
811	>	for (i = 0; i < n_components; i++){
812	>	if (!the_components[i]->haveNMol()){
813	>	// we have a problem
814	>	sprintf(painCave.errMsg,
815	>	"SimSetup Error. No global NMol or component NMol given.\n"
816	>	"\tCannot calculate the number of atoms.\n");
817	>	painCave.isFatal = 1;
818	>	simError();
819	>	}
820
821	<	makeElement( i * cellx,
822	<	j * celly,
823	<	k * cellz );
824	<	done = ( current_mol >= tot_nmol );
821	>	tot_nmol += the_components[i]->getNMol();
822	>	components_nmol[i] = the_components[i]->getNMol();
823	>	}
824	>	}
825	>	else{
826	>	sprintf(painCave.errMsg,
827	>	"SimSetup error.\n"
828	>	"\tSorry, the ability to specify total"
829	>	" nMols and then give molfractions in the components\n"
830	>	"\tis not currently supported."
831	>	" Please give nMol in the components.\n");
832	>	painCave.isFatal = 1;
833	>	simError();
834	>	}
835
836	<	if( !done && n_per_extra > 1 ){
837	<	makeElement( i * cellx + 0.5 * cellx,
838	<	j * celly + 0.5 * celly,
839	<	k * cellz );
840	<	done = ( current_mol >= tot_nmol );
841	<	}
836	>	//check whether sample time, status time, thermal time and reset time are divisble by dt
837	>	if (!isDivisible(globals->getSampleTime(), globals->getDt())){
838	>	sprintf(painCave.errMsg,
839	>	"Sample time is not divisible by dt.\n"
840	>	"\tThis will result in samples that are not uniformly\n"
841	>	"\tdistributed in time.  If this is a problem, change\n"
842	>	"\tyour sampleTime variable.\n");
843	>	painCave.isFatal = 0;
844	>	simError();
845	>	}
846
847	<	if( !done && n_per_extra > 2){
848	<	makeElement( i * cellx,
849	<	j * celly + 0.5 * celly,
850	<	k * cellz + 0.5 * cellz );
851	<	done = ( current_mol >= tot_nmol );
852	<	}
847	>	if (globals->haveStatusTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
848	>	sprintf(painCave.errMsg,
849	>	"Status time is not divisible by dt.\n"
850	>	"\tThis will result in status reports that are not uniformly\n"
851	>	"\tdistributed in time.  If this is a problem, change \n"
852	>	"\tyour statusTime variable.\n");
853	>	painCave.isFatal = 0;
854	>	simError();
855	>	}
856
857	<	if( !done && n_per_extra > 3){
858	<	makeElement( i * cellx + 0.5 * cellx,
859	<	j * celly,
860	<	k * cellz + 0.5 * cellz );
861	<	done = ( current_mol >= tot_nmol );
862	<	}
863	<	}
864	<	}
857	>	if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
858	>	sprintf(painCave.errMsg,
859	>	"Thermal time is not divisible by dt.\n"
860	>	"\tThis will result in thermalizations that are not uniformly\n"
861	>	"\tdistributed in time.  If this is a problem, change \n"
862	>	"\tyour thermalTime variable.\n");
863	>	painCave.isFatal = 0;
864	>	simError();
865	>	}
866	>
867	>	if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
868	>	sprintf(painCave.errMsg,
869	>	"Reset time is not divisible by dt.\n"
870	>	"\tThis will result in integrator resets that are not uniformly\n"
871	>	"\tdistributed in time.  If this is a problem, change\n"
872	>	"\tyour resetTime variable.\n");
873	>	painCave.isFatal = 0;
874	>	simError();
875	>	}
876	>
877	>	// set the status, sample, and thermal kick times
878	>
879	>	for (i = 0; i < nInfo; i++){
880	>	if (globals->haveSampleTime()){
881	>	info[i].sampleTime = globals->getSampleTime();
882	>	info[i].statusTime = info[i].sampleTime;
883	>	info[i].thermalTime = info[i].sampleTime;
884		}
885	+	else{
886	+	info[i].sampleTime = globals->getRunTime();
887	+	info[i].statusTime = info[i].sampleTime;
888	+	info[i].thermalTime = info[i].sampleTime;
889	+	}
890	+
891	+	if (globals->haveStatusTime()){
892	+	info[i].statusTime = globals->getStatusTime();
893	+	}
894	+
895	+	if (globals->haveThermalTime()){
896	+	info[i].thermalTime = globals->getThermalTime();
897	+	}
898	+
899	+	info[i].resetIntegrator = 0;
900	+	if( globals->haveResetTime() ){
901	+	info[i].resetTime = globals->getResetTime();
902	+	info[i].resetIntegrator = 1;
903	+	}
904	+
905	+	// check for the temperature set flag
906	+
907	+	if (globals->haveTempSet())
908	+	info[i].setTemp = globals->getTempSet();
909	+
910	+	// check for the extended State init
911	+
912	+	info[i].useInitXSstate = globals->getUseInitXSstate();
913	+	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
914	+
915		}
916	+
917	+	//setup seed for random number generator
918	+	int seedValue;
919
920	+	if (globals->haveSeed()){
921	+	seedValue = globals->getSeed();
922
923	<	for( i=0; i<simnfo->n_atoms; i++ ){
924	<	simnfo->atoms[i]->set_vx( 0.0 );
925	<	simnfo->atoms[i]->set_vy( 0.0 );
926	<	simnfo->atoms[i]->set_vz( 0.0 );
923	>	if(seedValue / 1E9 == 0){
924	>	sprintf(painCave.errMsg,
925	>	"Seed for sprng library should contain at least 9 digits\n"
926	>	"OOPSE will generate a seed for user\n");
927	>	painCave.isFatal = 0;
928	>	simError();
929	>
930	>	//using seed generated by system instead of invalid seed set by user
931	>	#ifndef IS_MPI
932	>	seedValue = make_sprng_seed();
933	>	#else
934	>	if (worldRank == 0){
935	>	seedValue = make_sprng_seed();
936	>	}
937	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
938	>	#endif
939	>	}
940	>	}//end of if branch of globals->haveSeed()
941	>	else{
942	>
943	>	#ifndef IS_MPI
944	>	seedValue = make_sprng_seed();
945	>	#else
946	>	if (worldRank == 0){
947	>	seedValue = make_sprng_seed();
948	>	}
949	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
950	>	#endif
951	>	}//end of globals->haveSeed()
952	>
953	>	for (int i = 0; i < nInfo; i++){
954	>	info[i].setSeed(seedValue);
955		}
956	+
957	+	#ifdef IS_MPI
958	+	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
959	+	MPIcheckPoint();
960	+	#endif // is_mpi
961		}
962
1054	–	void SimSetup::makeElement( double x, double y, double z ){
963
964	<	int k;
965	<	AtomStamp* current_atom;
966	<	DirectionalAtom* dAtom;
967	<	double rotMat[3][3];
964	>	void SimSetup::finalInfoCheck(void){
965	>	int index;
966	>	int usesDipoles;
967	>	int usesCharges;
968	>	int i;
969
970	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
970	>	for (i = 0; i < nInfo; i++){
971	>	// check electrostatic parameters
972
973	<	current_atom = comp_stamps[current_comp]->getAtom( k );
974	<	if( !current_atom->havePosition() ){
975	<	sprintf( painCave.errMsg,
976	<	"SimSetup:initFromBass error.\n"
977	<	"\tComponent %s, atom %s does not have a position specified.\n"
1068	<	"\tThe initialization routine is unable to give a start"
1069	<	" position.\n",
1070	<	comp_stamps[current_comp]->getID(),
1071	<	current_atom->getType() );
1072	<	painCave.isFatal = 1;
1073	<	simError();
973	>	index = 0;
974	>	usesDipoles = 0;
975	>	while ((index < info[i].n_atoms) && !usesDipoles){
976	>	usesDipoles = (info[i].atoms[index])->hasDipole();
977	>	index++;
978		}
979	+	index = 0;
980	+	usesCharges = 0;
981	+	while ((index < info[i].n_atoms) && !usesCharges){
982	+	usesCharges= (info[i].atoms[index])->hasCharge();
983	+	index++;
984	+	}
985	+	#ifdef IS_MPI
986	+	int myUse = usesDipoles;
987	+	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
988	+	#endif //is_mpi
989
990	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
1077	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
1078	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
990	>	double theEcr, theEst;
991
992	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
992	>	if (globals->getUseRF()){
993	>	info[i].useReactionField = 1;
994
995	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
995	>	if (!globals->haveECR()){
996	>	sprintf(painCave.errMsg,
997	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
998	>	"\tOOPSE will use a default value of 15.0 angstroms"
999	>	"\tfor the electrostaticCutoffRadius.\n");
1000	>	painCave.isFatal = 0;
1001	>	simError();
1002	>	theEcr = 15.0;
1003	>	}
1004	>	else{
1005	>	theEcr = globals->getECR();
1006	>	}
1007
1008	<	rotMat[0][0] = 1.0;
1009	<	rotMat[0][1] = 0.0;
1010	<	rotMat[0][2] = 0.0;
1008	>	if (!globals->haveEST()){
1009	>	sprintf(painCave.errMsg,
1010	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
1011	>	"\tOOPSE will use a default value of\n"
1012	>	"\t0.05 * electrostaticCutoffRadius\n"
1013	>	"\tfor the electrostaticSkinThickness\n");
1014	>	painCave.isFatal = 0;
1015	>	simError();
1016	>	theEst = 0.05 * theEcr;
1017	>	}
1018	>	else{
1019	>	theEst = globals->getEST();
1020	>	}
1021
1022	<	rotMat[1][0] = 0.0;
1089	<	rotMat[1][1] = 1.0;
1090	<	rotMat[1][2] = 0.0;
1022	>	info[i].setDefaultEcr(theEcr, theEst);
1023
1024	<	rotMat[2][0] = 0.0;
1025	<	rotMat[2][1] = 0.0;
1026	<	rotMat[2][2] = 1.0;
1024	>	if (!globals->haveDielectric()){
1025	>	sprintf(painCave.errMsg,
1026	>	"SimSetup Error: No Dielectric constant was set.\n"
1027	>	"\tYou are trying to use Reaction Field without"
1028	>	"\tsetting a dielectric constant!\n");
1029	>	painCave.isFatal = 1;
1030	>	simError();
1031	>	}
1032	>	info[i].dielectric = globals->getDielectric();
1033	>	}
1034	>	else{
1035	>	if (usesDipoles || usesCharges){
1036	>	if (!globals->haveECR()){
1037	>	sprintf(painCave.errMsg,
1038	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
1039	>	"\tOOPSE will use a default value of 15.0 angstroms"
1040	>	"\tfor the electrostaticCutoffRadius.\n");
1041	>	painCave.isFatal = 0;
1042	>	simError();
1043	>	theEcr = 15.0;
1044	>	}
1045	>	else{
1046	>	theEcr = globals->getECR();
1047	>	}
1048	>
1049	>	if (!globals->haveEST()){
1050	>	sprintf(painCave.errMsg,
1051	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
1052	>	"\tOOPSE will use a default value of\n"
1053	>	"\t0.05 * electrostaticCutoffRadius\n"
1054	>	"\tfor the electrostaticSkinThickness\n");
1055	>	painCave.isFatal = 0;
1056	>	simError();
1057	>	theEst = 0.05 * theEcr;
1058	>	}
1059	>	else{
1060	>	theEst = globals->getEST();
1061	>	}
1062	>
1063	>	info[i].setDefaultEcr(theEcr, theEst);
1064	>	}
1065	>	}
1066	>	}
1067	>	#ifdef IS_MPI
1068	>	strcpy(checkPointMsg, "post processing checks out");
1069	>	MPIcheckPoint();
1070	>	#endif // is_mpi
1071	>	}
1072	>
1073	>	void SimSetup::initSystemCoords(void){
1074	>	int i;
1075
1076	<	dAtom->setA( rotMat );
1076	>	char* inName;
1077	>
1078	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
1079	>
1080	>	for (i = 0; i < info[0].n_atoms; i++)
1081	>	info[0].atoms[i]->setCoords();
1082	>
1083	>	if (globals->haveInitialConfig()){
1084	>	InitializeFromFile* fileInit;
1085	>	#ifdef IS_MPI // is_mpi
1086	>	if (worldRank == 0){
1087	>	#endif //is_mpi
1088	>	inName = globals->getInitialConfig();
1089	>	fileInit = new InitializeFromFile(inName);
1090	>	#ifdef IS_MPI
1091		}
1092	+	else
1093	+	fileInit = new InitializeFromFile(NULL);
1094	+	#endif
1095	+	fileInit->readInit(info); // default velocities on
1096
1097	<	current_atom_ndx++;
1097	>	delete fileInit;
1098		}
1099	+	else{
1100	+
1101	+	// no init from bass
1102	+
1103	+	sprintf(painCave.errMsg,
1104	+	"Cannot intialize a simulation without an initial configuration file.\n");
1105	+	painCave.isFatal = 1;;
1106	+	simError();
1107	+
1108	+	}
1109
1110	<	current_mol++;
1111	<	current_comp_mol++;
1110	>	#ifdef IS_MPI
1111	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
1112	>	MPIcheckPoint();
1113	>	#endif // is_mpi
1114	>	}
1115
1105	–	if( current_comp_mol >= components_nmol[current_comp] ){
1116
1117	<	current_comp_mol = 0;
1118	<	current_comp++;
1117	>	void SimSetup::makeOutNames(void){
1118	>	int k;
1119	>
1120	>
1121	>	for (k = 0; k < nInfo; k++){
1122	>	#ifdef IS_MPI
1123	>	if (worldRank == 0){
1124	>	#endif // is_mpi
1125	>
1126	>	if (globals->haveFinalConfig()){
1127	>	strcpy(info[k].finalName, globals->getFinalConfig());
1128	>	}
1129	>	else{
1130	>	strcpy(info[k].finalName, inFileName);
1131	>	char* endTest;
1132	>	int nameLength = strlen(info[k].finalName);
1133	>	endTest = &(info[k].finalName[nameLength - 5]);
1134	>	if (!strcmp(endTest, ".bass")){
1135	>	strcpy(endTest, ".eor");
1136	>	}
1137	>	else if (!strcmp(endTest, ".BASS")){
1138	>	strcpy(endTest, ".eor");
1139	>	}
1140	>	else{
1141	>	endTest = &(info[k].finalName[nameLength - 4]);
1142	>	if (!strcmp(endTest, ".bss")){
1143	>	strcpy(endTest, ".eor");
1144	>	}
1145	>	else if (!strcmp(endTest, ".mdl")){
1146	>	strcpy(endTest, ".eor");
1147	>	}
1148	>	else{
1149	>	strcat(info[k].finalName, ".eor");
1150	>	}
1151	>	}
1152	>	}
1153	>
1154	>	// make the sample and status out names
1155	>
1156	>	strcpy(info[k].sampleName, inFileName);
1157	>	char* endTest;
1158	>	int nameLength = strlen(info[k].sampleName);
1159	>	endTest = &(info[k].sampleName[nameLength - 5]);
1160	>	if (!strcmp(endTest, ".bass")){
1161	>	strcpy(endTest, ".dump");
1162	>	}
1163	>	else if (!strcmp(endTest, ".BASS")){
1164	>	strcpy(endTest, ".dump");
1165	>	}
1166	>	else{
1167	>	endTest = &(info[k].sampleName[nameLength - 4]);
1168	>	if (!strcmp(endTest, ".bss")){
1169	>	strcpy(endTest, ".dump");
1170	>	}
1171	>	else if (!strcmp(endTest, ".mdl")){
1172	>	strcpy(endTest, ".dump");
1173	>	}
1174	>	else{
1175	>	strcat(info[k].sampleName, ".dump");
1176	>	}
1177	>	}
1178	>
1179	>	strcpy(info[k].statusName, inFileName);
1180	>	nameLength = strlen(info[k].statusName);
1181	>	endTest = &(info[k].statusName[nameLength - 5]);
1182	>	if (!strcmp(endTest, ".bass")){
1183	>	strcpy(endTest, ".stat");
1184	>	}
1185	>	else if (!strcmp(endTest, ".BASS")){
1186	>	strcpy(endTest, ".stat");
1187	>	}
1188	>	else{
1189	>	endTest = &(info[k].statusName[nameLength - 4]);
1190	>	if (!strcmp(endTest, ".bss")){
1191	>	strcpy(endTest, ".stat");
1192	>	}
1193	>	else if (!strcmp(endTest, ".mdl")){
1194	>	strcpy(endTest, ".stat");
1195	>	}
1196	>	else{
1197	>	strcat(info[k].statusName, ".stat");
1198	>	}
1199	>	}
1200	>
1201	>	#ifdef IS_MPI
1202	>
1203	>	}
1204	>	#endif // is_mpi
1205	>	}
1206	>	}
1207	>
1208	>
1209	>	void SimSetup::sysObjectsCreation(void){
1210	>	int i, k;
1211	>
1212	>	// create the forceField
1213	>
1214	>	createFF();
1215	>
1216	>	// extract componentList
1217	>
1218	>	compList();
1219	>
1220	>	// calc the number of atoms, bond, bends, and torsions
1221	>
1222	>	calcSysValues();
1223	>
1224	>	#ifdef IS_MPI
1225	>	// divide the molecules among the processors
1226	>
1227	>	mpiMolDivide();
1228	>	#endif //is_mpi
1229	>
1230	>	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1231	>
1232	>	makeSysArrays();
1233	>
1234	>	// make and initialize the molecules (all but atomic coordinates)
1235	>
1236	>	makeMolecules();
1237	>
1238	>	for (k = 0; k < nInfo; k++){
1239	>	info[k].identArray = new int[info[k].n_atoms];
1240	>	for (i = 0; i < info[k].n_atoms; i++){
1241	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1242	>	}
1243	>	}
1244	>	}
1245	>
1246	>
1247	>	void SimSetup::createFF(void){
1248	>	switch (ffCase){
1249	>	case FF_DUFF:
1250	>	the_ff = new DUFF();
1251	>	break;
1252	>
1253	>	case FF_LJ:
1254	>	the_ff = new LJFF();
1255	>	break;
1256	>
1257	>	case FF_EAM:
1258	>	the_ff = new EAM_FF();
1259	>	break;
1260	>
1261	>	case FF_H2O:
1262	>	the_ff = new WATER();
1263	>	break;
1264	>
1265	>	default:
1266	>	sprintf(painCave.errMsg,
1267	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1268	>	painCave.isFatal = 1;
1269	>	simError();
1270	>	}
1271	>
1272	>	#ifdef IS_MPI
1273	>	strcpy(checkPointMsg, "ForceField creation successful");
1274	>	MPIcheckPoint();
1275	>	#endif // is_mpi
1276	>	}
1277	>
1278	>
1279	>	void SimSetup::compList(void){
1280	>	int i;
1281	>	char* id;
1282	>	LinkedMolStamp* headStamp = new LinkedMolStamp();
1283	>	LinkedMolStamp* currentStamp = NULL;
1284	>	comp_stamps = new MoleculeStamp * [n_components];
1285	>
1286	>	// make an array of molecule stamps that match the components used.
1287	>	// also extract the used stamps out into a separate linked list
1288	>
1289	>	for (i = 0; i < nInfo; i++){
1290	>	info[i].nComponents = n_components;
1291	>	info[i].componentsNmol = components_nmol;
1292	>	info[i].compStamps = comp_stamps;
1293	>	info[i].headStamp = headStamp;
1294	>	}
1295	>
1296	>
1297	>	for (i = 0; i < n_components; i++){
1298	>	id = the_components[i]->getType();
1299	>	comp_stamps[i] = NULL;
1300	>
1301	>	// check to make sure the component isn't already in the list
1302	>
1303	>	comp_stamps[i] = headStamp->match(id);
1304	>	if (comp_stamps[i] == NULL){
1305	>	// extract the component from the list;
1306	>
1307	>	currentStamp = stamps->extractMolStamp(id);
1308	>	if (currentStamp == NULL){
1309	>	sprintf(painCave.errMsg,
1310	>	"SimSetup error: Component \"%s\" was not found in the "
1311	>	"list of declared molecules\n",
1312	>	id);
1313	>	painCave.isFatal = 1;
1314	>	simError();
1315	>	}
1316	>
1317	>	headStamp->add(currentStamp);
1318	>	comp_stamps[i] = headStamp->match(id);
1319	>	}
1320	>	}
1321	>
1322	>	#ifdef IS_MPI
1323	>	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1324	>	MPIcheckPoint();
1325	>	#endif // is_mpi
1326	>	}
1327	>
1328	>	void SimSetup::calcSysValues(void){
1329	>	int i;
1330	>
1331	>	int* molMembershipArray;
1332	>
1333	>	tot_atoms = 0;
1334	>	tot_bonds = 0;
1335	>	tot_bends = 0;
1336	>	tot_torsions = 0;
1337	>	tot_rigid = 0;
1338	>	for (i = 0; i < n_components; i++){
1339	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1340	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1341	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1342	>	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1343	>	tot_rigid += components_nmol[i] * comp_stamps[i]->getNRigidBodies();
1344	>	}
1345	>
1346	>	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1347	>	molMembershipArray = new int[tot_atoms];
1348	>
1349	>	for (i = 0; i < nInfo; i++){
1350	>	info[i].n_atoms = tot_atoms;
1351	>	info[i].n_bonds = tot_bonds;
1352	>	info[i].n_bends = tot_bends;
1353	>	info[i].n_torsions = tot_torsions;
1354	>	info[i].n_SRI = tot_SRI;
1355	>	info[i].n_mol = tot_nmol;
1356	>
1357	>	info[i].molMembershipArray = molMembershipArray;
1358	>	}
1359	>	}
1360	>
1361	>	#ifdef IS_MPI
1362	>
1363	>	void SimSetup::mpiMolDivide(void){
1364	>	int i, j, k;
1365	>	int localMol, allMol;
1366	>	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1367	>	int local_rigid;
1368	>	vector<int> globalAtomIndex;
1369	>	vector<int> globalMolIndex;
1370	>
1371	>	mpiSim = new mpiSimulation(info);
1372	>
1373	>	mpiSim->divideLabor();
1374	>	globalAtomIndex = mpiSim->getGlobalAtomIndex();
1375	>	globalMolIndex = mpiSim->getGlobalMolIndex();
1376	>
1377	>	// set up the local variables
1378	>
1379	>	mol2proc = mpiSim->getMolToProcMap();
1380	>	molCompType = mpiSim->getMolComponentType();
1381	>
1382	>	allMol = 0;
1383	>	localMol = 0;
1384	>	local_atoms = 0;
1385	>	local_bonds = 0;
1386	>	local_bends = 0;
1387	>	local_torsions = 0;
1388	>	local_rigid = 0;
1389	>	globalAtomCounter = 0;
1390	>
1391	>	for (i = 0; i < n_components; i++){
1392	>	for (j = 0; j < components_nmol[i]; j++){
1393	>	if (mol2proc[allMol] == worldRank){
1394	>	local_atoms += comp_stamps[i]->getNAtoms();
1395	>	local_bonds += comp_stamps[i]->getNBonds();
1396	>	local_bends += comp_stamps[i]->getNBends();
1397	>	local_torsions += comp_stamps[i]->getNTorsions();
1398	>	local_rigid += comp_stamps[i]->getNRigidBodies();
1399	>	localMol++;
1400	>	}
1401	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1402	>	info[0].molMembershipArray[globalAtomCounter] = allMol;
1403	>	globalAtomCounter++;
1404	>	}
1405	>
1406	>	allMol++;
1407	>	}
1408	>	}
1409	>	local_SRI = local_bonds + local_bends + local_torsions;
1410	>
1411	>	info[0].n_atoms = mpiSim->getMyNlocal();
1412	>
1413	>
1414	>	if (local_atoms != info[0].n_atoms){
1415	>	sprintf(painCave.errMsg,
1416	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1417	>	"\tlocalAtom (%d) are not equal.\n",
1418	>	info[0].n_atoms, local_atoms);
1419	>	painCave.isFatal = 1;
1420	>	simError();
1421	>	}
1422	>
1423	>	info[0].n_bonds = local_bonds;
1424	>	info[0].n_bends = local_bends;
1425	>	info[0].n_torsions = local_torsions;
1426	>	info[0].n_SRI = local_SRI;
1427	>	info[0].n_mol = localMol;
1428	>
1429	>	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1430	>	MPIcheckPoint();
1431	>	}
1432	>
1433	>	#endif // is_mpi
1434	>
1435	>
1436	>	void SimSetup::makeSysArrays(void){
1437	>
1438	>	#ifndef IS_MPI
1439	>	int k, j;
1440	>	#endif // is_mpi
1441	>	int i, l;
1442	>
1443	>	Atom** the_atoms;
1444	>	Molecule* the_molecules;
1445	>
1446	>	for (l = 0; l < nInfo; l++){
1447	>	// create the atom and short range interaction arrays
1448	>
1449	>	the_atoms = new Atom * [info[l].n_atoms];
1450	>	the_molecules = new Molecule[info[l].n_mol];
1451	>	int molIndex;
1452	>
1453	>	// initialize the molecule's stampID's
1454	>
1455	>	#ifdef IS_MPI
1456	>
1457	>
1458	>	molIndex = 0;
1459	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1460	>	if (mol2proc[i] == worldRank){
1461	>	the_molecules[molIndex].setStampID(molCompType[i]);
1462	>	the_molecules[molIndex].setMyIndex(molIndex);
1463	>	the_molecules[molIndex].setGlobalIndex(i);
1464	>	molIndex++;
1465	>	}
1466	>	}
1467	>
1468	>	#else // is_mpi
1469	>
1470	>	molIndex = 0;
1471	>	globalAtomCounter = 0;
1472	>	for (i = 0; i < n_components; i++){
1473	>	for (j = 0; j < components_nmol[i]; j++){
1474	>	the_molecules[molIndex].setStampID(i);
1475	>	the_molecules[molIndex].setMyIndex(molIndex);
1476	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1477	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1478	>	info[l].molMembershipArray[globalAtomCounter] = molIndex;
1479	>	globalAtomCounter++;
1480	>	}
1481	>	molIndex++;
1482	>	}
1483	>	}
1484	>
1485	>
1486	>	#endif // is_mpi
1487	>
1488	>	info[l].globalExcludes = new int;
1489	>	info[l].globalExcludes[0] = 0;
1490	>
1491	>	// set the arrays into the SimInfo object
1492	>
1493	>	info[l].atoms = the_atoms;
1494	>	info[l].molecules = the_molecules;
1495	>	info[l].nGlobalExcludes = 0;
1496	>
1497	>	the_ff->setSimInfo(info);
1498	>	}
1499	>	}
1500	>
1501	>	void SimSetup::makeIntegrator(void){
1502	>	int k;
1503	>
1504	>	NVE<RealIntegrator>* myNVE = NULL;
1505	>	NVT<RealIntegrator>* myNVT = NULL;
1506	>	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1507	>	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1508	>	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1509	>
1510	>	for (k = 0; k < nInfo; k++){
1511	>	switch (ensembleCase){
1512	>	case NVE_ENS:
1513	>	if (globals->haveZconstraints()){
1514	>	setupZConstraint(info[k]);
1515	>	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1516	>	}
1517	>	else{
1518	>	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1519	>	}
1520	>
1521	>	info->the_integrator = myNVE;
1522	>	break;
1523	>
1524	>	case NVT_ENS:
1525	>	if (globals->haveZconstraints()){
1526	>	setupZConstraint(info[k]);
1527	>	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1528	>	}
1529	>	else
1530	>	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1531	>
1532	>	myNVT->setTargetTemp(globals->getTargetTemp());
1533	>
1534	>	if (globals->haveTauThermostat())
1535	>	myNVT->setTauThermostat(globals->getTauThermostat());
1536	>	else{
1537	>	sprintf(painCave.errMsg,
1538	>	"SimSetup error: If you use the NVT\n"
1539	>	"\tensemble, you must set tauThermostat.\n");
1540	>	painCave.isFatal = 1;
1541	>	simError();
1542	>	}
1543	>
1544	>	info->the_integrator = myNVT;
1545	>	break;
1546	>
1547	>	case NPTi_ENS:
1548	>	if (globals->haveZconstraints()){
1549	>	setupZConstraint(info[k]);
1550	>	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1551	>	}
1552	>	else
1553	>	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1554	>
1555	>	myNPTi->setTargetTemp(globals->getTargetTemp());
1556	>
1557	>	if (globals->haveTargetPressure())
1558	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1559	>	else{
1560	>	sprintf(painCave.errMsg,
1561	>	"SimSetup error: If you use a constant pressure\n"
1562	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1563	>	painCave.isFatal = 1;
1564	>	simError();
1565	>	}
1566	>
1567	>	if (globals->haveTauThermostat())
1568	>	myNPTi->setTauThermostat(globals->getTauThermostat());
1569	>	else{
1570	>	sprintf(painCave.errMsg,
1571	>	"SimSetup error: If you use an NPT\n"
1572	>	"\tensemble, you must set tauThermostat.\n");
1573	>	painCave.isFatal = 1;
1574	>	simError();
1575	>	}
1576	>
1577	>	if (globals->haveTauBarostat())
1578	>	myNPTi->setTauBarostat(globals->getTauBarostat());
1579	>	else{
1580	>	sprintf(painCave.errMsg,
1581	>	"SimSetup error: If you use an NPT\n"
1582	>	"\tensemble, you must set tauBarostat.\n");
1583	>	painCave.isFatal = 1;
1584	>	simError();
1585	>	}
1586	>
1587	>	info->the_integrator = myNPTi;
1588	>	break;
1589	>
1590	>	case NPTf_ENS:
1591	>	if (globals->haveZconstraints()){
1592	>	setupZConstraint(info[k]);
1593	>	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1594	>	}
1595	>	else
1596	>	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1597	>
1598	>	myNPTf->setTargetTemp(globals->getTargetTemp());
1599	>
1600	>	if (globals->haveTargetPressure())
1601	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1602	>	else{
1603	>	sprintf(painCave.errMsg,
1604	>	"SimSetup error: If you use a constant pressure\n"
1605	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1606	>	painCave.isFatal = 1;
1607	>	simError();
1608	>	}
1609	>
1610	>	if (globals->haveTauThermostat())
1611	>	myNPTf->setTauThermostat(globals->getTauThermostat());
1612	>
1613	>	else{
1614	>	sprintf(painCave.errMsg,
1615	>	"SimSetup error: If you use an NPT\n"
1616	>	"\tensemble, you must set tauThermostat.\n");
1617	>	painCave.isFatal = 1;
1618	>	simError();
1619	>	}
1620	>
1621	>	if (globals->haveTauBarostat())
1622	>	myNPTf->setTauBarostat(globals->getTauBarostat());
1623	>
1624	>	else{
1625	>	sprintf(painCave.errMsg,
1626	>	"SimSetup error: If you use an NPT\n"
1627	>	"\tensemble, you must set tauBarostat.\n");
1628	>	painCave.isFatal = 1;
1629	>	simError();
1630	>	}
1631	>
1632	>	info->the_integrator = myNPTf;
1633	>	break;
1634	>
1635	>	case NPTxyz_ENS:
1636	>	if (globals->haveZconstraints()){
1637	>	setupZConstraint(info[k]);
1638	>	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1639	>	}
1640	>	else
1641	>	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1642	>
1643	>	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1644	>
1645	>	if (globals->haveTargetPressure())
1646	>	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1647	>	else{
1648	>	sprintf(painCave.errMsg,
1649	>	"SimSetup error: If you use a constant pressure\n"
1650	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1651	>	painCave.isFatal = 1;
1652	>	simError();
1653	>	}
1654	>
1655	>	if (globals->haveTauThermostat())
1656	>	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1657	>	else{
1658	>	sprintf(painCave.errMsg,
1659	>	"SimSetup error: If you use an NPT\n"
1660	>	"\tensemble, you must set tauThermostat.\n");
1661	>	painCave.isFatal = 1;
1662	>	simError();
1663	>	}
1664	>
1665	>	if (globals->haveTauBarostat())
1666	>	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1667	>	else{
1668	>	sprintf(painCave.errMsg,
1669	>	"SimSetup error: If you use an NPT\n"
1670	>	"\tensemble, you must set tauBarostat.\n");
1671	>	painCave.isFatal = 1;
1672	>	simError();
1673	>	}
1674	>
1675	>	info->the_integrator = myNPTxyz;
1676	>	break;
1677	>
1678	>	default:
1679	>	sprintf(painCave.errMsg,
1680	>	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1681	>	painCave.isFatal = 1;
1682	>	simError();
1683	>	}
1684		}
1685		}
1686	+
1687	+	void SimSetup::initFortran(void){
1688	+	info[0].refreshSim();
1689	+
1690	+	if (!strcmp(info[0].mixingRule, "standard")){
1691	+	the_ff->initForceField(LB_MIXING_RULE);
1692	+	}
1693	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1694	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1695	+	}
1696	+	else{
1697	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1698	+	info[0].mixingRule);
1699	+	painCave.isFatal = 1;
1700	+	simError();
1701	+	}
1702	+
1703	+
1704	+	#ifdef IS_MPI
1705	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1706	+	MPIcheckPoint();
1707	+	#endif // is_mpi
1708	+	}
1709	+
1710	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1711	+	int nZConstraints;
1712	+	ZconStamp** zconStamp;
1713	+
1714	+	if (globals->haveZconstraintTime()){
1715	+	//add sample time of z-constraint  into SimInfo's property list
1716	+	DoubleData* zconsTimeProp = new DoubleData();
1717	+	zconsTimeProp->setID(ZCONSTIME_ID);
1718	+	zconsTimeProp->setData(globals->getZconsTime());
1719	+	theInfo.addProperty(zconsTimeProp);
1720	+	}
1721	+	else{
1722	+	sprintf(painCave.errMsg,
1723	+	"ZConstraint error: If you use a ZConstraint,\n"
1724	+	"\tyou must set zconsTime.\n");
1725	+	painCave.isFatal = 1;
1726	+	simError();
1727	+	}
1728	+
1729	+	//push zconsTol into siminfo, if user does not specify
1730	+	//value for zconsTol, a default value will be used
1731	+	DoubleData* zconsTol = new DoubleData();
1732	+	zconsTol->setID(ZCONSTOL_ID);
1733	+	if (globals->haveZconsTol()){
1734	+	zconsTol->setData(globals->getZconsTol());
1735	+	}
1736	+	else{
1737	+	double defaultZConsTol = 0.01;
1738	+	sprintf(painCave.errMsg,
1739	+	"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1740	+	"\tOOPSE will use a default value of %f.\n"
1741	+	"\tTo set the tolerance, use the zconsTol variable.\n",
1742	+	defaultZConsTol);
1743	+	painCave.isFatal = 0;
1744	+	simError();
1745	+
1746	+	zconsTol->setData(defaultZConsTol);
1747	+	}
1748	+	theInfo.addProperty(zconsTol);
1749	+
1750	+	//set Force Subtraction Policy
1751	+	StringData* zconsForcePolicy = new StringData();
1752	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1753	+
1754	+	if (globals->haveZconsForcePolicy()){
1755	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1756	+	}
1757	+	else{
1758	+	sprintf(painCave.errMsg,
1759	+	"ZConstraint Warning: No force subtraction policy was set.\n"
1760	+	"\tOOPSE will use PolicyByMass.\n"
1761	+	"\tTo set the policy, use the zconsForcePolicy variable.\n");
1762	+	painCave.isFatal = 0;
1763	+	simError();
1764	+	zconsForcePolicy->setData("BYMASS");
1765	+	}
1766	+
1767	+	theInfo.addProperty(zconsForcePolicy);
1768	+
1769	+	//set zcons gap
1770	+	DoubleData* zconsGap = new DoubleData();
1771	+	zconsGap->setID(ZCONSGAP_ID);
1772	+
1773	+	if (globals->haveZConsGap()){
1774	+	zconsGap->setData(globals->getZconsGap());
1775	+	theInfo.addProperty(zconsGap);
1776	+	}
1777	+
1778	+	//set zcons fixtime
1779	+	DoubleData* zconsFixtime = new DoubleData();
1780	+	zconsFixtime->setID(ZCONSFIXTIME_ID);
1781	+
1782	+	if (globals->haveZConsFixTime()){
1783	+	zconsFixtime->setData(globals->getZconsFixtime());
1784	+	theInfo.addProperty(zconsFixtime);
1785	+	}
1786	+
1787	+	//set zconsUsingSMD
1788	+	IntData* zconsUsingSMD = new IntData();
1789	+	zconsUsingSMD->setID(ZCONSUSINGSMD_ID);
1790	+
1791	+	if (globals->haveZConsUsingSMD()){
1792	+	zconsUsingSMD->setData(globals->getZconsUsingSMD());
1793	+	theInfo.addProperty(zconsUsingSMD);
1794	+	}
1795	+
1796	+	//Determine the name of ouput file and add it into SimInfo's property list
1797	+	//Be careful, do not use inFileName, since it is a pointer which
1798	+	//point to a string at master node, and slave nodes do not contain that string
1799	+
1800	+	string zconsOutput(theInfo.finalName);
1801	+
1802	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1803	+
1804	+	StringData* zconsFilename = new StringData();
1805	+	zconsFilename->setID(ZCONSFILENAME_ID);
1806	+	zconsFilename->setData(zconsOutput);
1807	+
1808	+	theInfo.addProperty(zconsFilename);
1809	+
1810	+	//setup index, pos and other parameters of z-constraint molecules
1811	+	nZConstraints = globals->getNzConstraints();
1812	+	theInfo.nZconstraints = nZConstraints;
1813	+
1814	+	zconStamp = globals->getZconStamp();
1815	+	ZConsParaItem tempParaItem;
1816	+
1817	+	ZConsParaData* zconsParaData = new ZConsParaData();
1818	+	zconsParaData->setID(ZCONSPARADATA_ID);
1819	+
1820	+	for (int i = 0; i < nZConstraints; i++){
1821	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1822	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1823	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1824	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1825	+	tempParaItem.havingCantVel = zconStamp[i]->haveCantVel();
1826	+	tempParaItem.cantVel = zconStamp[i]->getCantVel();
1827	+	zconsParaData->addItem(tempParaItem);
1828	+	}
1829	+
1830	+	//check the uniqueness of index
1831	+	if(!zconsParaData->isIndexUnique()){
1832	+	sprintf(painCave.errMsg,
1833	+	"ZConstraint Error: molIndex is not unique!\n");
1834	+	painCave.isFatal = 1;
1835	+	simError();
1836	+	}
1837	+
1838	+	//sort the parameters by index of molecules
1839	+	zconsParaData->sortByIndex();
1840	+
1841	+	//push data into siminfo, therefore, we can retrieve later
1842	+	theInfo.addProperty(zconsParaData);
1843	+	}
1844	+
1845	+	void SimSetup::makeMinimizer(){
1846	+
1847	+	OOPSEMinimizer* myOOPSEMinimizer;
1848	+	MinimizerParameterSet* param;
1849	+	char minimizerName[100];
1850	+
1851	+	for (int i = 0; i < nInfo; i++){
1852	+
1853	+	//prepare parameter set for minimizer
1854	+	param = new MinimizerParameterSet();
1855	+	param->setDefaultParameter();
1856	+
1857	+	if (globals->haveMinimizer()){
1858	+	param->setFTol(globals->getMinFTol());
1859	+	}
1860	+
1861	+	if (globals->haveMinGTol()){
1862	+	param->setGTol(globals->getMinGTol());
1863	+	}
1864	+
1865	+	if (globals->haveMinMaxIter()){
1866	+	param->setMaxIteration(globals->getMinMaxIter());
1867	+	}
1868	+
1869	+	if (globals->haveMinWriteFrq()){
1870	+	param->setMaxIteration(globals->getMinMaxIter());
1871	+	}
1872	+
1873	+	if (globals->haveMinWriteFrq()){
1874	+	param->setWriteFrq(globals->getMinWriteFrq());
1875	+	}
1876	+
1877	+	if (globals->haveMinStepSize()){
1878	+	param->setStepSize(globals->getMinStepSize());
1879	+	}
1880	+
1881	+	if (globals->haveMinLSMaxIter()){
1882	+	param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
1883	+	}
1884	+
1885	+	if (globals->haveMinLSTol()){
1886	+	param->setLineSearchTol(globals->getMinLSTol());
1887	+	}
1888	+
1889	+	strcpy(minimizerName, globals->getMinimizer());
1890	+
1891	+	if (!strcasecmp(minimizerName, "CG")){
1892	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
1893	+	}
1894	+	else if (!strcasecmp(minimizerName, "SD")){
1895	+	//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param);
1896	+	myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param);
1897	+	}
1898	+	else{
1899	+	sprintf(painCave.errMsg,
1900	+	"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n");
1901	+	painCave.isFatal = 0;
1902	+	simError();
1903	+
1904	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
1905	+	}
1906	+	info[i].the_integrator = myOOPSEMinimizer;
1907	+
1908	+	//store the minimizer into simInfo
1909	+	info[i].the_minimizer = myOOPSEMinimizer;
1910	+	info[i].has_minimizer = true;
1911	+	}
1912	+
1913	+	}

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