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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 431 by mmeineke, Thu Mar 27 22:16:27 2003 UTC vs.
Revision 1157 by tim, Tue May 11 20:33:41 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	<
143	>	if( !(globals->getUseInitTime()) )
144	>	info[0].currentTime = 0.0;
145	>	}
146
147	<	// 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];
147	>	// make the output filenames
148
149	<	if( !the_globals->haveNMol() ){
150	<	// we don't have the total number of molecules, so we assume it is
151	<	// given in each component
149	>	makeOutNames();
150	>
151	>	#ifdef IS_MPI
152	>	mpiSim->mpiRefresh();
153	>	#endif
154
155	<	tot_nmol = 0;
118	<	for( i=0; i<n_components; i++ ){
155	>	// initialize the Fortran
156
157	<	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	<	}
157	>	initFortran();
158
159	<	tot_nmol += the_components[i]->getNMol();
160	<	components_nmol[i] = the_components[i]->getNMol();
161	<	}
162	<	}
163	<	else{
164	<	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	<	}
159	>	if (globals->haveMinimizer())
160	>	// make minimizer
161	>	makeMinimizer();
162	>	else
163	>	// make the integrator
164	>	makeIntegrator();
165
166	<	#ifdef IS_MPI
159	<	strcpy( checkPointMsg, "Have the number of components" );
160	<	MPIcheckPoint();
161	<	#endif // is_mpi
166	>	}
167
163	–	// make an array of molecule stamps that match the components used.
164	–	// also extract the used stamps out into a separate linked list
168
169	<	simnfo->nComponents = n_components;
170	<	simnfo->componentsNmol = components_nmol;
171	<	simnfo->compStamps = comp_stamps;
172	<	simnfo->headStamp = new LinkedMolStamp();
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	>	CutoffGroupStamp* currentCutoffGroup;
187	>	CutoffGroup* myCutoffGroup;
188
189	<	char* id;
190	<	LinkedMolStamp* headStamp = simnfo->headStamp;
191	<	LinkedMolStamp* currentStamp = NULL;
174	<	for( i=0; i<n_components; i++ ){
189	>	bond_pair* theBonds;
190	>	bend_set* theBends;
191	>	torsion_set* theTorsions;
192
193	<	id = the_components[i]->getType();
177	<	comp_stamps[i] = NULL;
178	<
179	<	// check to make sure the component isn't already in the list
193	>	set<int> skipList;
194
195	<	comp_stamps[i] = headStamp->match( id );
196	<	if( comp_stamps[i] == NULL ){
197	<
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	<	}
195	>	double phi, theta, psi;
196	>	char* molName;
197	>	char rbName[100];
198
199	<	#ifdef IS_MPI
202	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
203	<	MPIcheckPoint();
204	<	#endif // is_mpi
205	<
199	>	//init the forceField paramters
200
201	+	the_ff->readParams();
202
203	+	// init the atoms
204
205	<	// caclulate the number of atoms, bonds, bends and torsions
205	>	int nMembers, nNew, rb1, rb2;
206
207	<	tot_atoms = 0;
208	<	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	<	}
207	>	for (k = 0; k < nInfo; k++){
208	>	the_ff->setSimInfo(&(info[k]));
209
210	<	tot_SRI = tot_bonds + tot_bends + tot_torsions;
210	>	atomOffset = 0;
211
212	<	simnfo->n_atoms = tot_atoms;
213	<	simnfo->n_bonds = tot_bonds;
214	<	simnfo->n_bends = tot_bends;
228	<	simnfo->n_torsions = tot_torsions;
229	<	simnfo->n_SRI = tot_SRI;
230	<	simnfo->n_mol = tot_nmol;
212	>	for (i = 0; i < info[k].n_mol; i++){
213	>	stampID = info[k].molecules[i].getStampID();
214	>	molName = comp_stamps[stampID]->getID();
215
216	<
217	<	#ifdef IS_MPI
216	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
217	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
218	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
219	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
220	>	molInfo.nRigidBodies = comp_stamps[stampID]->getNRigidBodies();
221	>	molInfo.nCutoffGroups = comp_stamps[stampID]->getNCutoffGroups();
222	>
223	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
224
225	<	// divide the molecules among processors here.
226	<
227	<	mpiSim = new mpiSimulation( simnfo );
228	<
239	<
225	>	if (molInfo.nBonds > 0)
226	>	molInfo.myBonds = new (Bond *) [molInfo.nBonds];
227	>	else
228	>	molInfo.myBonds = NULL;
229
230	<	globalIndex = mpiSim->divideLabor();
230	>	if (molInfo.nBends > 0)
231	>	molInfo.myBends = new (Bend *) [molInfo.nBends];
232	>	else
233	>	molInfo.myBends = NULL;
234
235	+	if (molInfo.nTorsions > 0)
236	+	molInfo.myTorsions = new (Torsion *) [molInfo.nTorsions];
237	+	else
238	+	molInfo.myTorsions = NULL;
239
240	<
241	<	// set up the local variables
242	<
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++ ){
240	>	theBonds = new bond_pair[molInfo.nBonds];
241	>	theBends = new bend_set[molInfo.nBends];
242	>	theTorsions = new torsion_set[molInfo.nTorsions];
243
244	<	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	<
244	>	// make the Atoms
245
246	<	simnfo->n_atoms = mpiSim->getMyNlocal();
247	<
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	<	}
246	>	for (j = 0; j < molInfo.nAtoms; j++){
247	>	currentAtom = comp_stamps[stampID]->getAtom(j);
248
249	<	simnfo->n_bonds = local_bonds;
250	<	simnfo->n_bends = local_bends;
251	<	simnfo->n_torsions = local_torsions;
252	<	simnfo->n_SRI = local_SRI;
253	<	simnfo->n_mol = localMol;
249	>	if (currentAtom->haveOrientation()){
250	>	dAtom = new DirectionalAtom((j + atomOffset),
251	>	info[k].getConfiguration());
252	>	info[k].n_oriented++;
253	>	molInfo.myAtoms[j] = dAtom;
254
255	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
256	<	MPIcheckPoint();
257	<
298	<
299	<	#endif // is_mpi
300	<
255	>	// Directional Atoms have standard unit vectors which are oriented
256	>	// in space using the three Euler angles.  We assume the standard
257	>	// unit vector was originally along the z axis below.
258
259	<	// create the atom and short range interaction arrays
259	>	phi = currentAtom->getEulerPhi() * M_PI / 180.0;
260	>	theta = currentAtom->getEulerTheta() * M_PI / 180.0;
261	>	psi = currentAtom->getEulerPsi()* M_PI / 180.0;
262
263	<	Atom::createArrays(simnfo->n_atoms);
264	<	the_atoms = new Atom*[simnfo->n_atoms];
265	<	the_molecules = new Molecule[simnfo->n_mol];
266	<	int molIndex;
263	>	dAtom->setUnitFrameFromEuler(phi, theta, psi);
264	>
265	>	}
266	>	else{
267
268	<	// initialize the molecule's stampID's
268	>	molInfo.myAtoms[j] = new Atom((j + atomOffset), info[k].getConfiguration());
269
270	+	}
271	+
272	+	molInfo.myAtoms[j]->setType(currentAtom->getType());
273		#ifdef IS_MPI
312	–
274
275	<	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	<	}
275	>	molInfo.myAtoms[j]->setGlobalIndex(globalAtomIndex[j + atomOffset]);
276
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	–
277		#endif // is_mpi
278	+	}
279
280	+	// make the bonds
281	+	for (j = 0; j < molInfo.nBonds; j++){
282	+	currentBond = comp_stamps[stampID]->getBond(j);
283	+	theBonds[j].a = currentBond->getA() + atomOffset;
284	+	theBonds[j].b = currentBond->getB() + atomOffset;
285
286	<	if( simnfo->n_SRI ){
287	<
339	<	std::cerr << "n_SRI = " << simnfo->n_SRI << "\n";
340	<
341	<	Exclude::createArray(simnfo->n_SRI);
342	<	the_excludes = new Exclude*[simnfo->n_SRI];
343	<	for( int ex=0; ex<simnfo->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
344	<	simnfo->globalExcludes = new int;
345	<	simnfo->n_exclude = tot_SRI;
346	<	}
347	<	else{
348	<
349	<	Exclude::createArray( 1 );
350	<	the_excludes = new Exclude*;
351	<	the_excludes[0] = new Exclude(0);
352	<	the_excludes[0]->setPair( 0,0 );
353	<	simnfo->globalExcludes = new int;
354	<	simnfo->globalExcludes[0] = 0;
355	<	simnfo->n_exclude = 0;
356	<	}
286	>	tempI = theBonds[j].a;
287	>	tempJ = theBonds[j].b;
288
289	<	// set the arrays into the SimInfo object
289	>	#ifdef IS_MPI
290	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
291	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
292	>	#else
293	>	exI = tempI + 1;
294	>	exJ = tempJ + 1;
295	>	#endif
296
297	<	simnfo->atoms = the_atoms;
298	<	simnfo->molecules = the_molecules;
362	<	simnfo->nGlobalExcludes = 0;
363	<	simnfo->excludes = the_excludes;
297	>	info[k].excludes->addPair(exI, exJ);
298	>	}
299
300	+	//make the bends
301	+	for (j = 0; j < molInfo.nBends; j++){
302	+	currentBend = comp_stamps[stampID]->getBend(j);
303	+	theBends[j].a = currentBend->getA() + atomOffset;
304	+	theBends[j].b = currentBend->getB() + atomOffset;
305	+	theBends[j].c = currentBend->getC() + atomOffset;
306
307	<	// get some of the tricky things that may still be in the globals
307	>	if (currentBend->haveExtras()){
308	>	extras = currentBend->getExtras();
309	>	current_extra = extras;
310
311	<
312	<	if( the_globals->haveBox() ){
313	<	simnfo->box_x = the_globals->getBox();
314	<	simnfo->box_y = the_globals->getBox();
315	<	simnfo->box_z = the_globals->getBox();
316	<	}
317	<	else if( the_globals->haveDensity() ){
311	>	while (current_extra != NULL){
312	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
313	>	switch (current_extra->getType()){
314	>	case 0:
315	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
316	>	theBends[j].isGhost = 1;
317	>	break;
318
319	<	double vol;
320	<	vol = (double)tot_nmol / the_globals->getDensity();
321	<	simnfo->box_x = pow( vol, ( 1.0 / 3.0 ) );
322	<	simnfo->box_y = simnfo->box_x;
323	<	simnfo->box_z = simnfo->box_x;
381	<	}
382	<	else{
383	<	if( !the_globals->haveBoxX() ){
384	<	sprintf( painCave.errMsg,
385	<	"SimSetup error, no periodic BoxX size given.\n" );
386	<	painCave.isFatal = 1;
387	<	simError();
388	<	}
389	<	simnfo->box_x = the_globals->getBoxX();
319	>	case 1:
320	>	theBends[j].ghost = (int) current_extra->getDouble() +
321	>	atomOffset;
322	>	theBends[j].isGhost = 1;
323	>	break;
324
325	<	if( !the_globals->haveBoxY() ){
326	<	sprintf( painCave.errMsg,
327	<	"SimSetup error, no periodic BoxY size given.\n" );
328	<	painCave.isFatal = 1;
329	<	simError();
330	<	}
331	<	simnfo->box_y = the_globals->getBoxY();
332	<
333	<	if( !the_globals->haveBoxZ() ){
334	<	sprintf( painCave.errMsg,
335	<	"SimSetup error, no periodic BoxZ size given.\n" );
336	<	painCave.isFatal = 1;
337	<	simError();
338	<	}
339	<	simnfo->box_z = the_globals->getBoxZ();
340	<	}
325	>	default:
326	>	sprintf(painCave.errMsg,
327	>	"SimSetup Error: ghostVectorSource was neither a "
328	>	"double nor an int.\n"
329	>	"-->Bend[%d] in %s\n",
330	>	j, comp_stamps[stampID]->getID());
331	>	painCave.isFatal = 1;
332	>	simError();
333	>	}
334	>	}
335	>	else{
336	>	sprintf(painCave.errMsg,
337	>	"SimSetup Error: unhandled bend assignment:\n"
338	>	"    -->%s in Bend[%d] in %s\n",
339	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
340	>	painCave.isFatal = 1;
341	>	simError();
342	>	}
343
344	+	current_extra = current_extra->getNext();
345	+	}
346	+	}
347	+
348	+	if (theBends[j].isGhost) {
349	+
350	+	tempI = theBends[j].a;
351	+	tempJ = theBends[j].b;
352	+
353		#ifdef IS_MPI
354	<	strcpy( checkPointMsg, "Box size set up" );
355	<	MPIcheckPoint();
356	<	#endif // is_mpi
354	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
355	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
356	>	#else
357	>	exI = tempI + 1;
358	>	exJ = tempJ + 1;
359	>	#endif
360	>	info[k].excludes->addPair(exI, exJ);
361
362	+	} else {
363
364	<	// initialize the arrays
364	>	tempI = theBends[j].a;
365	>	tempJ = theBends[j].b;
366	>	tempK = theBends[j].c;
367	>
368	>	#ifdef IS_MPI
369	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
370	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
371	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
372	>	#else
373	>	exI = tempI + 1;
374	>	exJ = tempJ + 1;
375	>	exK = tempK + 1;
376	>	#endif
377	>
378	>	info[k].excludes->addPair(exI, exK);
379	>	info[k].excludes->addPair(exI, exJ);
380	>	info[k].excludes->addPair(exJ, exK);
381	>	}
382	>	}
383
384	<	the_ff->setSimInfo( simnfo );
384	>	for (j = 0; j < molInfo.nTorsions; j++){
385	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
386	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
387	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
388	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
389	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
390
391	<	makeMolecules();
392	<	simnfo->identArray = new int[simnfo->n_atoms];
393	<	for(i=0; i<simnfo->n_atoms; i++){
394	<	simnfo->identArray[i] = the_atoms[i]->getIdent();
422	<	}
423	<
424	<	if (the_globals->getUseRF() ) {
425	<	simnfo->useReactionField = 1;
426	<
427	<	if( !the_globals->haveECR() ){
428	<	sprintf( painCave.errMsg,
429	<	"SimSetup Warning: using default value of 1/2 the smallest "
430	<	"box length for the electrostaticCutoffRadius.\n"
431	<	"I hope you have a very fast processor!\n");
432	<	painCave.isFatal = 0;
433	<	simError();
434	<	double smallest;
435	<	smallest = simnfo->box_x;
436	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
437	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
438	<	simnfo->ecr = 0.5 * smallest;
439	<	} else {
440	<	simnfo->ecr        = the_globals->getECR();
441	<	}
391	>	tempI = theTorsions[j].a;
392	>	tempJ = theTorsions[j].b;
393	>	tempK = theTorsions[j].c;
394	>	tempL = theTorsions[j].d;
395
396	<	if( !the_globals->haveEST() ){
397	<	sprintf( painCave.errMsg,
398	<	"SimSetup Warning: using default value of 0.05 * the "
399	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
400	<	);
401	<	painCave.isFatal = 0;
402	<	simError();
403	<	simnfo->est = 0.05 * simnfo->ecr;
404	<	} else {
405	<	simnfo->est        = the_globals->getEST();
406	<	}
407	<
408	<	if(!the_globals->haveDielectric() ){
409	<	sprintf( painCave.errMsg,
410	<	"SimSetup Error: You are trying to use Reaction Field without"
411	<	"setting a dielectric constant!\n"
412	<	);
413	<	painCave.isFatal = 1;
461	<	simError();
462	<	}
463	<	simnfo->dielectric = the_globals->getDielectric();
464	<	} else {
465	<	if (simnfo->n_dipoles) {
466	<
467	<	if( !the_globals->haveECR() ){
468	<	sprintf( painCave.errMsg,
469	<	"SimSetup Warning: using default value of 1/2 the smallest"
470	<	"box length for the electrostaticCutoffRadius.\n"
471	<	"I hope you have a very fast processor!\n");
472	<	painCave.isFatal = 0;
473	<	simError();
474	<	double smallest;
475	<	smallest = simnfo->box_x;
476	<	if (simnfo->box_y <= smallest) smallest = simnfo->box_y;
477	<	if (simnfo->box_z <= smallest) smallest = simnfo->box_z;
478	<	simnfo->ecr = 0.5 * smallest;
479	<	} else {
480	<	simnfo->ecr        = the_globals->getECR();
396	>	#ifdef IS_MPI
397	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
398	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
399	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
400	>	exL = info[k].atoms[tempL]->getGlobalIndex() + 1;
401	>	#else
402	>	exI = tempI + 1;
403	>	exJ = tempJ + 1;
404	>	exK = tempK + 1;
405	>	exL = tempL + 1;
406	>	#endif
407	>
408	>	info[k].excludes->addPair(exI, exJ);
409	>	info[k].excludes->addPair(exI, exK);
410	>	info[k].excludes->addPair(exI, exL);
411	>	info[k].excludes->addPair(exJ, exK);
412	>	info[k].excludes->addPair(exJ, exL);
413	>	info[k].excludes->addPair(exK, exL);
414		}
415	+
416
417	<	if( !the_globals->haveEST() ){
418	<	sprintf( painCave.errMsg,
419	<	"SimSetup Warning: using default value of 5% of the"
486	<	"electrostaticCutoffRadius for the "
487	<	"electrostaticSkinThickness\n"
488	<	);
489	<	painCave.isFatal = 0;
490	<	simError();
491	<	simnfo->est = 0.05 * simnfo->ecr;
492	<	} else {
493	<	simnfo->est        = the_globals->getEST();
494	<	}
495	<	}
496	<	}
417	>	molInfo.myRigidBodies.clear();
418	>
419	>	for (j = 0; j < molInfo.nRigidBodies; j++){
420
421	<	#ifdef IS_MPI
422	<	strcpy( checkPointMsg, "electrostatic parameters check out" );
500	<	MPIcheckPoint();
501	<	#endif // is_mpi
421	>	currentRigidBody = comp_stamps[stampID]->getRigidBody(j);
422	>	nMembers = currentRigidBody->getNMembers();
423
424	<	if( the_globals->haveInitialConfig() ){
504	<
505	<	InitializeFromFile* fileInit;
506	<	#ifdef IS_MPI // is_mpi
507	<	if( worldRank == 0 ){
508	<	#endif //is_mpi
509	<	fileInit = new InitializeFromFile( the_globals->getInitialConfig() );
510	<	#ifdef IS_MPI
511	<	}else fileInit = new InitializeFromFile( NULL );
512	<	#endif
513	<	fileInit->read_xyz( simnfo ); // default velocities on
424	>	// Create the Rigid Body:
425
426	<	delete fileInit;
516	<	}
517	<	else{
426	>	myRB = new RigidBody();
427
428	<	#ifdef IS_MPI
428	>	sprintf(rbName,"%s_RB_%d", molName, j);
429	>	myRB->setType(rbName);
430	>
431	>	for (rb1 = 0; rb1 < nMembers; rb1++) {
432
433	<	// no init from bass
434	<
523	<	sprintf( painCave.errMsg,
524	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
525	<	painCave.isFatal;
526	<	simError();
527	<
528	<	#else
433	>	// molI is atom numbering inside this molecule
434	>	molI = currentRigidBody->getMember(rb1);
435
436	<	initFromBass();
436	>	// tempI is atom numbering on local processor
437	>	tempI = molI + atomOffset;
438
439	+	// currentAtom is the AtomStamp (which we need for
440	+	// rigid body reference positions)
441	+	currentAtom = comp_stamps[stampID]->getAtom(molI);
442
443	<	#endif
444	<	}
443	>	// When we add to the rigid body, add the atom itself and
444	>	// the stamp info:
445
446	+	myRB->addAtom(info[k].atoms[tempI], currentAtom);
447	+
448	+	// Add this atom to the Skip List for the integrators
449		#ifdef IS_MPI
450	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
451	<	MPIcheckPoint();
452	<	#endif // is_mpi
450	>	slI = info[k].atoms[tempI]->getGlobalIndex();
451	>	#else
452	>	slI = tempI;
453	>	#endif
454	>	skipList.insert(slI);
455	>
456	>	}
457	>
458	>	for(rb1 = 0; rb1 < nMembers - 1; rb1++) {
459	>	for(rb2 = rb1+1; rb2 < nMembers; rb2++) {
460	>
461	>	tempI = currentRigidBody->getMember(rb1);
462	>	tempJ = currentRigidBody->getMember(rb2);
463	>
464	>	// Some explanation is required here.
465	>	// Fortran indexing starts at 1, while c indexing starts at 0
466	>	// Also, in parallel computations, the GlobalIndex is
467	>	// used for the exclude list:
468	>
469	>	#ifdef IS_MPI
470	>	exI = molInfo.myAtoms[tempI]->getGlobalIndex() + 1;
471	>	exJ = molInfo.myAtoms[tempJ]->getGlobalIndex() + 1;
472	>	#else
473	>	exI = molInfo.myAtoms[tempI]->getIndex() + 1;
474	>	exJ = molInfo.myAtoms[tempJ]->getIndex() + 1;
475	>	#endif
476	>
477	>	info[k].excludes->addPair(exI, exJ);
478	>
479	>	}
480	>	}
481
482	+	molInfo.myRigidBodies.push_back(myRB);
483	+	info[k].rigidBodies.push_back(myRB);
484	+	}
485	+
486
487	<
488	<
489	<
487	>	//creat cutoff group for molecule
488	>	molInfo.myCutoffGroups.clear();
489	>	for (j = 0; j < molInfo.nCutoffGroups; j++){
490
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{
555	<	strcpy( simnfo->finalName, inFileName );
556	<	char* endTest;
557	<	int nameLength = strlen( simnfo->finalName );
558	<	endTest = &(simnfo->finalName[nameLength - 5]);
559	<	if( !strcmp( endTest, ".bass" ) ){
560	<	strcpy( endTest, ".eor" );
561	<	}
562	<	else if( !strcmp( endTest, ".BASS" ) ){
563	<	strcpy( endTest, ".eor" );
564	<	}
565	<	else{
566	<	endTest = &(simnfo->finalName[nameLength - 4]);
567	<	if( !strcmp( endTest, ".bss" ) ){
568	<	strcpy( endTest, ".eor" );
569	<	}
570	<	else if( !strcmp( endTest, ".mdl" ) ){
571	<	strcpy( endTest, ".eor" );
572	<	}
573	<	else{
574	<	strcat( simnfo->finalName, ".eor" );
575	<	}
576	<	}
577	<	}
578	<
579	<	// make the sample and status out names
580	<
581	<	strcpy( simnfo->sampleName, inFileName );
582	<	char* endTest;
583	<	int nameLength = strlen( simnfo->sampleName );
584	<	endTest = &(simnfo->sampleName[nameLength - 5]);
585	<	if( !strcmp( endTest, ".bass" ) ){
586	<	strcpy( endTest, ".dump" );
587	<	}
588	<	else if( !strcmp( endTest, ".BASS" ) ){
589	<	strcpy( endTest, ".dump" );
590	<	}
591	<	else{
592	<	endTest = &(simnfo->sampleName[nameLength - 4]);
593	<	if( !strcmp( endTest, ".bss" ) ){
594	<	strcpy( endTest, ".dump" );
595	<	}
596	<	else if( !strcmp( endTest, ".mdl" ) ){
597	<	strcpy( endTest, ".dump" );
598	<	}
599	<	else{
600	<	strcat( simnfo->sampleName, ".dump" );
601	<	}
602	<	}
603	<
604	<	strcpy( simnfo->statusName, inFileName );
605	<	nameLength = strlen( simnfo->statusName );
606	<	endTest = &(simnfo->statusName[nameLength - 5]);
607	<	if( !strcmp( endTest, ".bass" ) ){
608	<	strcpy( endTest, ".stat" );
609	<	}
610	<	else if( !strcmp( endTest, ".BASS" ) ){
611	<	strcpy( endTest, ".stat" );
612	<	}
613	<	else{
614	<	endTest = &(simnfo->statusName[nameLength - 4]);
615	<	if( !strcmp( endTest, ".bss" ) ){
616	<	strcpy( endTest, ".stat" );
617	<	}
618	<	else if( !strcmp( endTest, ".mdl" ) ){
619	<	strcpy( endTest, ".stat" );
620	<	}
621	<	else{
622	<	strcat( simnfo->statusName, ".stat" );
623	<	}
624	<	}
625	<
626	<	#ifdef IS_MPI
627	<	}
628	<	#endif // is_mpi
629	<
630	<	// set the status, sample, and themal kick times
631	<
632	<	if( the_globals->haveSampleTime() ){
633	<	simnfo->sampleTime = the_globals->getSampleTime();
634	<	simnfo->statusTime = simnfo->sampleTime;
635	<	simnfo->thermalTime = simnfo->sampleTime;
636	<	}
637	<	else{
638	<	simnfo->sampleTime = the_globals->getRunTime();
639	<	simnfo->statusTime = simnfo->sampleTime;
640	<	simnfo->thermalTime = simnfo->sampleTime;
641	<	}
491	>	currentCutoffGroup = comp_stamps[stampID]->getCutoffGroup(j);
492	>	nMembers = currentCutoffGroup->getNMembers();
493	>
494	>	myCutoffGroup = new CutoffGroup();
495	>
496	>	for (int cg = 0; cg < nMembers; cg++) {
497	>
498	>	// molI is atom numbering inside this molecule
499	>	molI = currentCutoffGroup->getMember(cg);
500
501	<	if( the_globals->haveStatusTime() ){
502	<	simnfo->statusTime = the_globals->getStatusTime();
645	<	}
501	>	// tempI is atom numbering on local processor
502	>	tempI = molI + atomOffset;
503
504	<	if( the_globals->haveThermalTime() ){
505	<	simnfo->thermalTime = the_globals->getThermalTime();
649	<	}
504	>	myCutoffGroup->addAtom(info[k].atoms[tempI]);
505	>	}
506
507	<	// check for the temperature set flag
507	>	molInfo.myCutoffGroups.push_back(myCutoffGroup);
508	>	}//end for (j = 0; j < molInfo.nCutoffGroups; j++)
509	>
510
653	–	if( the_globals->haveTempSet() ) simnfo->setTemp = the_globals->getTempSet();
511
512	+	// After this is all set up, scan through the atoms to
513	+	// see if they can be added to the integrableObjects:
514
515	<	//   // make the longe range forces and the integrator
515	>	molInfo.myIntegrableObjects.clear();
516	>
517
518	<	//   new AllLong( simnfo );
518	>	for (j = 0; j < molInfo.nAtoms; j++){
519
520	<	if( !strcmp( force_field, "TraPPE_Ex" ) ) new Symplectic( simnfo, the_ff );
521	<	if( !strcmp( force_field, "LJ" ) ) new Verlet( *simnfo, the_ff );
520	>	#ifdef IS_MPI
521	>	slJ = molInfo.myAtoms[j]->getGlobalIndex();
522	>	#else
523	>	slJ = j+atomOffset;
524	>	#endif
525
526	+	// if they aren't on the skip list, then they can be integrated
527
528	+	if (skipList.find(slJ) == skipList.end()) {
529	+	mySD = (StuntDouble *) molInfo.myAtoms[j];
530	+	info[k].integrableObjects.push_back(mySD);
531	+	molInfo.myIntegrableObjects.push_back(mySD);
532	+	}
533	+	}
534
535	<	// initialize the Fortran
666	<
667	<	simnfo->refreshSim();
668	<
669	<	if( !strcmp( simnfo->mixingRule, "standard") ){
670	<	the_ff->initForceField( LB_MIXING_RULE );
671	<	}
672	<	else if( !strcmp( simnfo->mixingRule, "explicit") ){
673	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
674	<	}
675	<	else{
676	<	sprintf( painCave.errMsg,
677	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
678	<	simnfo->mixingRule );
679	<	painCave.isFatal = 1;
680	<	simError();
681	<	}
535	>	// all rigid bodies are integrated:
536
537	+	for (j = 0; j < molInfo.nRigidBodies; j++) {
538	+	mySD = (StuntDouble *) molInfo.myRigidBodies[j];
539	+	info[k].integrableObjects.push_back(mySD);
540	+	molInfo.myIntegrableObjects.push_back(mySD);
541	+	}
542	+
543	+
544	+	// send the arrays off to the forceField for init.
545	+
546	+	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
547	+	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
548	+	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
549	+	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
550	+	theTorsions);
551
552	+	info[k].molecules[i].initialize(molInfo);
553	+
554	+
555	+	atomOffset += molInfo.nAtoms;
556	+	delete[] theBonds;
557	+	delete[] theBends;
558	+	delete[] theTorsions;
559	+	}
560	+	}
561	+
562		#ifdef IS_MPI
563	<	strcpy( checkPointMsg,
686	<	"Successfully intialized the mixingRule for Fortran." );
563	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
564		MPIcheckPoint();
565		#endif // is_mpi
689	–	}
566
567	+	// clean up the forcefield
568
569	<	void SimSetup::makeMolecules( void ){
569	>	if (!globals->haveRcut()){
570
571	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
695	<	molInit info;
696	<	DirectionalAtom* dAtom;
697	<	LinkedAssign* extras;
698	<	LinkedAssign* current_extra;
699	<	AtomStamp* currentAtom;
700	<	BondStamp* currentBond;
701	<	BendStamp* currentBend;
702	<	TorsionStamp* currentTorsion;
571	>	the_ff->calcRcut();
572
573	<	bond_pair* theBonds;
705	<	bend_set* theBends;
706	<	torsion_set* theTorsions;
707	<
708	<
709	<	//init the forceField paramters
710	<
711	<	the_ff->readParams();
712	<
713	<
714	<	// init the atoms
715	<
716	<	double ux, uy, uz, u, uSqr;
717	<
718	<	atomOffset = 0;
719	<	excludeOffset = 0;
720	<	for(i=0; i<simnfo->n_mol; i++){
573	>	} else {
574
575	<	stampID = the_molecules[i].getStampID();
723	<
724	<	info.nAtoms    = comp_stamps[stampID]->getNAtoms();
725	<	info.nBonds    = comp_stamps[stampID]->getNBonds();
726	<	info.nBends    = comp_stamps[stampID]->getNBends();
727	<	info.nTorsions = comp_stamps[stampID]->getNTorsions();
728	<	info.nExcludes = info.nBonds + info.nBends + info.nTorsions;
729	<
730	<	info.myAtoms = &the_atoms[atomOffset];
731	<	info.myExcludes = &the_excludes[excludeOffset];
732	<	info.myBonds = new Bond*[info.nBonds];
733	<	info.myBends = new Bend*[info.nBends];
734	<	info.myTorsions = new Torsion*[info.nTorsions];
735	<
736	<	theBonds = new bond_pair[info.nBonds];
737	<	theBends = new bend_set[info.nBends];
738	<	theTorsions = new torsion_set[info.nTorsions];
739	<
740	<	// make the Atoms
741	<
742	<	for(j=0; j<info.nAtoms; j++){
743	<
744	<	currentAtom = comp_stamps[stampID]->getAtom( j );
745	<	if( currentAtom->haveOrientation() ){
746	<
747	<	dAtom = new DirectionalAtom(j + atomOffset);
748	<	simnfo->n_oriented++;
749	<	info.myAtoms[j] = dAtom;
750	<
751	<	ux = currentAtom->getOrntX();
752	<	uy = currentAtom->getOrntY();
753	<	uz = currentAtom->getOrntZ();
754	<
755	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
756	<
757	<	u = sqrt( uSqr );
758	<	ux = ux / u;
759	<	uy = uy / u;
760	<	uz = uz / u;
761	<
762	<	dAtom->setSUx( ux );
763	<	dAtom->setSUy( uy );
764	<	dAtom->setSUz( uz );
765	<	}
766	<	else{
767	<	info.myAtoms[j] = new GeneralAtom(j + atomOffset);
768	<	}
769	<	info.myAtoms[j]->setType( currentAtom->getType() );
770	<
771	<	#ifdef IS_MPI
772	<
773	<	info.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
774	<
775	<	#endif // is_mpi
776	<	}
777	<
778	<	// make the bonds
779	<	for(j=0; j<info.nBonds; j++){
780	<
781	<	currentBond = comp_stamps[stampID]->getBond( j );
782	<	theBonds[j].a = currentBond->getA() + atomOffset;
783	<	theBonds[j].b = currentBond->getB() + atomOffset;
784	<
785	<	exI = theBonds[i].a;
786	<	exJ = theBonds[i].b;
787	<
788	<	// exclude_I must always be the smaller of the pair
789	<	if( exI > exJ ){
790	<	tempEx = exI;
791	<	exI = exJ;
792	<	exJ = tempEx;
793	<	}
794	<	#ifdef IS_MPI
795	<	tempEx = exI;
796	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
797	<	tempEx = exJ;
798	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
799	<
800	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
801	<	#else  // isn't MPI
802	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
803	<	#endif  //is_mpi
804	<	}
805	<	excludeOffset += info.nBonds;
806	<
807	<	//make the bends
808	<	for(j=0; j<info.nBends; j++){
809	<
810	<	currentBend = comp_stamps[stampID]->getBend( j );
811	<	theBends[j].a = currentBend->getA() + atomOffset;
812	<	theBends[j].b = currentBend->getB() + atomOffset;
813	<	theBends[j].c = currentBend->getC() + atomOffset;
814	<
815	<	if( currentBend->haveExtras() ){
816	<
817	<	extras = currentBend->getExtras();
818	<	current_extra = extras;
819	<
820	<	while( current_extra != NULL ){
821	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
822	<
823	<	switch( current_extra->getType() ){
824	<
825	<	case 0:
826	<	theBends[j].ghost =
827	<	current_extra->getInt() + atomOffset;
828	<	theBends[j].isGhost = 1;
829	<	break;
830	<
831	<	case 1:
832	<	theBends[j].ghost =
833	<	(int)current_extra->getDouble() + atomOffset;
834	<	theBends[j].isGhost = 1;
835	<	break;
836	<
837	<	default:
838	<	sprintf( painCave.errMsg,
839	<	"SimSetup Error: ghostVectorSource was neiter a "
840	<	"double nor an int.\n"
841	<	"-->Bend[%d] in %s\n",
842	<	j, comp_stamps[stampID]->getID() );
843	<	painCave.isFatal = 1;
844	<	simError();
845	<	}
846	<	}
847	<
848	<	else{
849	<
850	<	sprintf( painCave.errMsg,
851	<	"SimSetup Error: unhandled bend assignment:\n"
852	<	"    -->%s in Bend[%d] in %s\n",
853	<	current_extra->getlhs(),
854	<	j, comp_stamps[stampID]->getID() );
855	<	painCave.isFatal = 1;
856	<	simError();
857	<	}
858	<
859	<	current_extra = current_extra->getNext();
860	<	}
861	<	}
862	<
863	<	if( !theBends[j].isGhost ){
864	<
865	<	exI = theBends[j].a;
866	<	exJ = theBends[j].c;
867	<	}
868	<	else{
869	<
870	<	exI = theBends[j].a;
871	<	exJ = theBends[j].b;
872	<	}
873	<
874	<	// exclude_I must always be the smaller of the pair
875	<	if( exI > exJ ){
876	<	tempEx = exI;
877	<	exI = exJ;
878	<	exJ = tempEx;
879	<	}
880	<	#ifdef IS_MPI
881	<	tempEx = exI;
882	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
883	<	tempEx = exJ;
884	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
885	<
886	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
887	<	#else  // isn't MPI
888	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
889	<	#endif  //is_mpi
890	<	}
891	<	excludeOffset += info.nBends;
892	<
893	<	for(j=0; j<info.nTorsions; j++){
894	<
895	<	currentTorsion = comp_stamps[stampID]->getTorsion( j );
896	<	theTorsions[j].a = currentTorsion->getA() + atomOffset;
897	<	theTorsions[j].b = currentTorsion->getB() + atomOffset;
898	<	theTorsions[j].c = currentTorsion->getC() + atomOffset;
899	<	theTorsions[j].d = currentTorsion->getD() + atomOffset;
900	<
901	<	exI = theTorsions[j].a;
902	<	exJ = theTorsions[j].d;
903	<
904	<	// exclude_I must always be the smaller of the pair
905	<	if( exI > exJ ){
906	<	tempEx = exI;
907	<	exI = exJ;
908	<	exJ = tempEx;
909	<	}
910	<	#ifdef IS_MPI
911	<	tempEx = exI;
912	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
913	<	tempEx = exJ;
914	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
915	<
916	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
917	<	#else  // isn't MPI
918	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
919	<	#endif  //is_mpi
920	<	}
921	<	excludeOffset += info.nTorsions;
922	<
923	<
924	<	// send the arrays off to the forceField for init.
925	<
926	<	the_ff->initializeAtoms( info.nAtoms, info.myAtoms );
927	<	the_ff->initializeBonds( info.nBonds, info.myBonds, theBonds );
928	<	the_ff->initializeBends( info.nBends, info.myBends, theBends );
929	<	the_ff->initializeTorsions( info.nTorsions, info.myTorsions, theTorsions );
930	<
931	<
932	<	the_molecules[i].initialize( info );
933	<	atomOffset += info.nAtoms;
934	<	delete[] theBonds;
935	<	delete[] theBends;
936	<	delete[] theTorsions;
575	>	the_ff->setRcut( globals->getRcut() );
576		}
577
939	–	// clean up the forcefield
940	–	the_ff->calcRcut();
578		the_ff->cleanMe();
579		}
580
581	<	void SimSetup::initFromBass( void ){
945	<
581	>	void SimSetup::initFromBass(void){
582		int i, j, k;
583		int n_cells;
584		double cellx, celly, cellz;
#	Line 951 | Line 587 | void SimSetup::initFromBass( void ){
587		int n_extra;
588		int have_extra, done;
589
590	<	temp1 = (double)tot_nmol / 4.0;
591	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
592	<	temp3 = ceil( temp2 );
590	>	double vel[3];
591	>	vel[0] = 0.0;
592	>	vel[1] = 0.0;
593	>	vel[2] = 0.0;
594
595	<	have_extra =0;
596	<	if( temp2 < temp3 ){ // we have a non-complete lattice
597	<	have_extra =1;
595	>	temp1 = (double) tot_nmol / 4.0;
596	>	temp2 = pow(temp1, (1.0 / 3.0));
597	>	temp3 = ceil(temp2);
598	>
599	>	have_extra = 0;
600	>	if (temp2 < temp3){
601	>	// we have a non-complete lattice
602	>	have_extra = 1;
603
604	<	n_cells = (int)temp3 - 1;
605	<	cellx = simnfo->box_x / temp3;
606	<	celly = simnfo->box_y / temp3;
607	<	cellz = simnfo->box_z / temp3;
608	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
609	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
610	<	n_per_extra = (int)ceil( temp1 );
604	>	n_cells = (int) temp3 - 1;
605	>	cellx = info[0].boxL[0] / temp3;
606	>	celly = info[0].boxL[1] / temp3;
607	>	cellz = info[0].boxL[2] / temp3;
608	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
609	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
610	>	n_per_extra = (int) ceil(temp1);
611
612	<	if( n_per_extra > 4){
613	<	sprintf( painCave.errMsg,
614	<	"SimSetup error. There has been an error in constructing"
615	<	" the non-complete lattice.\n" );
612	>	if (n_per_extra > 4){
613	>	sprintf(painCave.errMsg,
614	>	"SimSetup error. There has been an error in constructing"
615	>	" the non-complete lattice.\n");
616		painCave.isFatal = 1;
617		simError();
618		}
619		}
620		else{
621	<	n_cells = (int)temp3;
622	<	cellx = simnfo->box_x / temp3;
623	<	celly = simnfo->box_y / temp3;
624	<	cellz = simnfo->box_z / temp3;
621	>	n_cells = (int) temp3;
622	>	cellx = info[0].boxL[0] / temp3;
623	>	celly = info[0].boxL[1] / temp3;
624	>	cellz = info[0].boxL[2] / temp3;
625		}
626
627		current_mol = 0;
#	Line 987 | Line 629 | void SimSetup::initFromBass( void ){
629		current_comp = 0;
630		current_atom_ndx = 0;
631
632	<	for( i=0; i < n_cells ; i++ ){
633	<	for( j=0; j < n_cells; j++ ){
634	<	for( k=0; k < n_cells; k++ ){
632	>	for (i = 0; i < n_cells ; i++){
633	>	for (j = 0; j < n_cells; j++){
634	>	for (k = 0; k < n_cells; k++){
635	>	makeElement(i * cellx, j * celly, k * cellz);
636
637	<	makeElement( i * cellx,
995	<	j * celly,
996	<	k * cellz );
637	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
638
639	<	makeElement( i * cellx + 0.5 * cellx,
999	<	j * celly + 0.5 * celly,
1000	<	k * cellz );
639	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
640
641	<	makeElement( i * cellx,
1003	<	j * celly + 0.5 * celly,
1004	<	k * cellz + 0.5 * cellz );
1005	<
1006	<	makeElement( i * cellx + 0.5 * cellx,
1007	<	j * celly,
1008	<	k * cellz + 0.5 * cellz );
641	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
642		}
643		}
644		}
645
646	<	if( have_extra ){
646	>	if (have_extra){
647		done = 0;
648
649		int start_ndx;
650	<	for( i=0; i < (n_cells+1) && !done; i++ ){
651	<	for( j=0; j < (n_cells+1) && !done; j++ ){
650	>	for (i = 0; i < (n_cells + 1) && !done; i++){
651	>	for (j = 0; j < (n_cells + 1) && !done; j++){
652	>	if (i < n_cells){
653	>	if (j < n_cells){
654	>	start_ndx = n_cells;
655	>	}
656	>	else
657	>	start_ndx = 0;
658	>	}
659	>	else
660	>	start_ndx = 0;
661
662	<	if( i < n_cells ){
662	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
663	>	makeElement(i * cellx, j * celly, k * cellz);
664	>	done = (current_mol >= tot_nmol);
665
666	<	if( j < n_cells ){
667	<	start_ndx = n_cells;
668	<	}
669	<	else start_ndx = 0;
670	<	}
1027	<	else start_ndx = 0;
666	>	if (!done && n_per_extra > 1){
667	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
668	>	k * cellz);
669	>	done = (current_mol >= tot_nmol);
670	>	}
671
672	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
672	>	if (!done && n_per_extra > 2){
673	>	makeElement(i * cellx, j * celly + 0.5 * celly,
674	>	k * cellz + 0.5 * cellz);
675	>	done = (current_mol >= tot_nmol);
676	>	}
677
678	<	makeElement( i * cellx,
679	<	j * celly,
680	<	k * cellz );
681	<	done = ( current_mol >= tot_nmol );
682	<
683	<	if( !done && n_per_extra > 1 ){
1037	<	makeElement( i * cellx + 0.5 * cellx,
1038	<	j * celly + 0.5 * celly,
1039	<	k * cellz );
1040	<	done = ( current_mol >= tot_nmol );
1041	<	}
1042	<
1043	<	if( !done && n_per_extra > 2){
1044	<	makeElement( i * cellx,
1045	<	j * celly + 0.5 * celly,
1046	<	k * cellz + 0.5 * cellz );
1047	<	done = ( current_mol >= tot_nmol );
1048	<	}
1049	<
1050	<	if( !done && n_per_extra > 3){
1051	<	makeElement( i * cellx + 0.5 * cellx,
1052	<	j * celly,
1053	<	k * cellz + 0.5 * cellz );
1054	<	done = ( current_mol >= tot_nmol );
1055	<	}
1056	<	}
678	>	if (!done && n_per_extra > 3){
679	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
680	>	k * cellz + 0.5 * cellz);
681	>	done = (current_mol >= tot_nmol);
682	>	}
683	>	}
684		}
685		}
686		}
687
688	<
689	<	for( i=0; i<simnfo->n_atoms; i++ ){
1063	<	simnfo->atoms[i]->set_vx( 0.0 );
1064	<	simnfo->atoms[i]->set_vy( 0.0 );
1065	<	simnfo->atoms[i]->set_vz( 0.0 );
688	>	for (i = 0; i < info[0].n_atoms; i++){
689	>	info[0].atoms[i]->setVel(vel);
690		}
691		}
692
693	<	void SimSetup::makeElement( double x, double y, double z ){
1070	<
693	>	void SimSetup::makeElement(double x, double y, double z){
694		int k;
695		AtomStamp* current_atom;
696		DirectionalAtom* dAtom;
697		double rotMat[3][3];
698	+	double pos[3];
699
700	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
701	<
702	<	current_atom = comp_stamps[current_comp]->getAtom( k );
703	<	if( !current_atom->havePosition() ){
704	<	sprintf( painCave.errMsg,
705	<	"SimSetup:initFromBass error.\n"
706	<	"\tComponent %s, atom %s does not have a position specified.\n"
707	<	"\tThe initialization routine is unable to give a start"
708	<	" position.\n",
1085	<	comp_stamps[current_comp]->getID(),
1086	<	current_atom->getType() );
700	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
701	>	current_atom = comp_stamps[current_comp]->getAtom(k);
702	>	if (!current_atom->havePosition()){
703	>	sprintf(painCave.errMsg,
704	>	"SimSetup:initFromBass error.\n"
705	>	"\tComponent %s, atom %s does not have a position specified.\n"
706	>	"\tThe initialization routine is unable to give a start"
707	>	" position.\n",
708	>	comp_stamps[current_comp]->getID(), current_atom->getType());
709		painCave.isFatal = 1;
710		simError();
711		}
712
713	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
714	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
715	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
713	>	pos[0] = x + current_atom->getPosX();
714	>	pos[1] = y + current_atom->getPosY();
715	>	pos[2] = z + current_atom->getPosZ();
716
717	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
717	>	info[0].atoms[current_atom_ndx]->setPos(pos);
718
719	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
719	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
720	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
721
722		rotMat[0][0] = 1.0;
723		rotMat[0][1] = 0.0;
#	Line 1108 | Line 731 | void SimSetup::makeElement( double x, double y, double
731		rotMat[2][1] = 0.0;
732		rotMat[2][2] = 1.0;
733
734	<	dAtom->setA( rotMat );
734	>	dAtom->setA(rotMat);
735		}
736
737		current_atom_ndx++;
#	Line 1117 | Line 740 | void SimSetup::makeElement( double x, double y, double
740		current_mol++;
741		current_comp_mol++;
742
743	<	if( current_comp_mol >= components_nmol[current_comp] ){
1121	<
743	>	if (current_comp_mol >= components_nmol[current_comp]){
744		current_comp_mol = 0;
745		current_comp++;
746	+	}
747	+	}
748	+
749	+
750	+	void SimSetup::gatherInfo(void){
751	+	int i;
752	+
753	+	ensembleCase = -1;
754	+	ffCase = -1;
755	+
756	+	// set the easy ones first
757	+
758	+	for (i = 0; i < nInfo; i++){
759	+	info[i].target_temp = globals->getTargetTemp();
760	+	info[i].dt = globals->getDt();
761	+	info[i].run_time = globals->getRunTime();
762		}
763	+	n_components = globals->getNComponents();
764	+
765	+
766	+	// get the forceField
767	+
768	+	strcpy(force_field, globals->getForceField());
769	+
770	+	if (!strcasecmp(force_field, "DUFF")){
771	+	ffCase = FF_DUFF;
772	+	}
773	+	else if (!strcasecmp(force_field, "LJ")){
774	+	ffCase = FF_LJ;
775	+	}
776	+	else if (!strcasecmp(force_field, "EAM")){
777	+	ffCase = FF_EAM;
778	+	}
779	+	else if (!strcasecmp(force_field, "WATER")){
780	+	ffCase = FF_H2O;
781	+	}
782	+	else{
783	+	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
784	+	force_field);
785	+	painCave.isFatal = 1;
786	+	simError();
787	+	}
788	+
789	+	// get the ensemble
790	+
791	+	strcpy(ensemble, globals->getEnsemble());
792	+
793	+	if (!strcasecmp(ensemble, "NVE")){
794	+	ensembleCase = NVE_ENS;
795	+	}
796	+	else if (!strcasecmp(ensemble, "NVT")){
797	+	ensembleCase = NVT_ENS;
798	+	}
799	+	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
800	+	ensembleCase = NPTi_ENS;
801	+	}
802	+	else if (!strcasecmp(ensemble, "NPTf")){
803	+	ensembleCase = NPTf_ENS;
804	+	}
805	+	else if (!strcasecmp(ensemble, "NPTxyz")){
806	+	ensembleCase = NPTxyz_ENS;
807	+	}
808	+	else{
809	+	sprintf(painCave.errMsg,
810	+	"SimSetup Warning. Unrecognized Ensemble -> %s \n"
811	+	"\treverting to NVE for this simulation.\n",
812	+	ensemble);
813	+	painCave.isFatal = 0;
814	+	simError();
815	+	strcpy(ensemble, "NVE");
816	+	ensembleCase = NVE_ENS;
817	+	}
818	+
819	+	for (i = 0; i < nInfo; i++){
820	+	strcpy(info[i].ensemble, ensemble);
821	+
822	+	// get the mixing rule
823	+
824	+	strcpy(info[i].mixingRule, globals->getMixingRule());
825	+	info[i].usePBC = globals->getPBC();
826	+	}
827	+
828	+	// get the components and calculate the tot_nMol and indvidual n_mol
829	+
830	+	the_components = globals->getComponents();
831	+	components_nmol = new int[n_components];
832	+
833	+
834	+	if (!globals->haveNMol()){
835	+	// we don't have the total number of molecules, so we assume it is
836	+	// given in each component
837	+
838	+	tot_nmol = 0;
839	+	for (i = 0; i < n_components; i++){
840	+	if (!the_components[i]->haveNMol()){
841	+	// we have a problem
842	+	sprintf(painCave.errMsg,
843	+	"SimSetup Error. No global NMol or component NMol given.\n"
844	+	"\tCannot calculate the number of atoms.\n");
845	+	painCave.isFatal = 1;
846	+	simError();
847	+	}
848	+
849	+	tot_nmol += the_components[i]->getNMol();
850	+	components_nmol[i] = the_components[i]->getNMol();
851	+	}
852	+	}
853	+	else{
854	+	sprintf(painCave.errMsg,
855	+	"SimSetup error.\n"
856	+	"\tSorry, the ability to specify total"
857	+	" nMols and then give molfractions in the components\n"
858	+	"\tis not currently supported."
859	+	" Please give nMol in the components.\n");
860	+	painCave.isFatal = 1;
861	+	simError();
862	+	}
863	+
864	+	//check whether sample time, status time, thermal time and reset time are divisble by dt
865	+	if (globals->haveSampleTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
866	+	sprintf(painCave.errMsg,
867	+	"Sample time is not divisible by dt.\n"
868	+	"\tThis will result in samples that are not uniformly\n"
869	+	"\tdistributed in time.  If this is a problem, change\n"
870	+	"\tyour sampleTime variable.\n");
871	+	painCave.isFatal = 0;
872	+	simError();
873	+	}
874	+
875	+	if (globals->haveStatusTime() && !isDivisible(globals->getStatusTime(), globals->getDt())){
876	+	sprintf(painCave.errMsg,
877	+	"Status time is not divisible by dt.\n"
878	+	"\tThis will result in status reports that are not uniformly\n"
879	+	"\tdistributed in time.  If this is a problem, change \n"
880	+	"\tyour statusTime variable.\n");
881	+	painCave.isFatal = 0;
882	+	simError();
883	+	}
884	+
885	+	if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
886	+	sprintf(painCave.errMsg,
887	+	"Thermal time is not divisible by dt.\n"
888	+	"\tThis will result in thermalizations that are not uniformly\n"
889	+	"\tdistributed in time.  If this is a problem, change \n"
890	+	"\tyour thermalTime variable.\n");
891	+	painCave.isFatal = 0;
892	+	simError();
893	+	}
894	+
895	+	if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
896	+	sprintf(painCave.errMsg,
897	+	"Reset time is not divisible by dt.\n"
898	+	"\tThis will result in integrator resets that are not uniformly\n"
899	+	"\tdistributed in time.  If this is a problem, change\n"
900	+	"\tyour resetTime variable.\n");
901	+	painCave.isFatal = 0;
902	+	simError();
903	+	}
904	+
905	+	// set the status, sample, and thermal kick times
906	+
907	+	for (i = 0; i < nInfo; i++){
908	+	if (globals->haveSampleTime()){
909	+	info[i].sampleTime = globals->getSampleTime();
910	+	info[i].statusTime = info[i].sampleTime;
911	+	}
912	+	else{
913	+	info[i].sampleTime = globals->getRunTime();
914	+	info[i].statusTime = info[i].sampleTime;
915	+	}
916	+
917	+	if (globals->haveStatusTime()){
918	+	info[i].statusTime = globals->getStatusTime();
919	+	}
920	+
921	+	if (globals->haveThermalTime()){
922	+	info[i].thermalTime = globals->getThermalTime();
923	+	} else {
924	+	info[i].thermalTime = globals->getRunTime();
925	+	}
926	+
927	+	info[i].resetIntegrator = 0;
928	+	if( globals->haveResetTime() ){
929	+	info[i].resetTime = globals->getResetTime();
930	+	info[i].resetIntegrator = 1;
931	+	}
932	+
933	+	// check for the temperature set flag
934	+
935	+	if (globals->haveTempSet())
936	+	info[i].setTemp = globals->getTempSet();
937	+
938	+	// check for the extended State init
939	+
940	+	info[i].useInitXSstate = globals->getUseInitXSstate();
941	+	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
942	+
943	+	}
944	+
945	+	//setup seed for random number generator
946	+	int seedValue;
947	+
948	+	if (globals->haveSeed()){
949	+	seedValue = globals->getSeed();
950	+
951	+	if(seedValue / 1E9 == 0){
952	+	sprintf(painCave.errMsg,
953	+	"Seed for sprng library should contain at least 9 digits\n"
954	+	"OOPSE will generate a seed for user\n");
955	+	painCave.isFatal = 0;
956	+	simError();
957	+
958	+	//using seed generated by system instead of invalid seed set by user
959	+	#ifndef IS_MPI
960	+	seedValue = make_sprng_seed();
961	+	#else
962	+	if (worldRank == 0){
963	+	seedValue = make_sprng_seed();
964	+	}
965	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
966	+	#endif
967	+	}
968	+	}//end of if branch of globals->haveSeed()
969	+	else{
970	+
971	+	#ifndef IS_MPI
972	+	seedValue = make_sprng_seed();
973	+	#else
974	+	if (worldRank == 0){
975	+	seedValue = make_sprng_seed();
976	+	}
977	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
978	+	#endif
979	+	}//end of globals->haveSeed()
980	+
981	+	for (int i = 0; i < nInfo; i++){
982	+	info[i].setSeed(seedValue);
983	+	}
984	+
985	+	#ifdef IS_MPI
986	+	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
987	+	MPIcheckPoint();
988	+	#endif // is_mpi
989		}
990	+
991	+
992	+	void SimSetup::finalInfoCheck(void){
993	+	int index;
994	+	int usesDipoles;
995	+	int usesCharges;
996	+	int i;
997	+
998	+	for (i = 0; i < nInfo; i++){
999	+	// check electrostatic parameters
1000	+
1001	+	index = 0;
1002	+	usesDipoles = 0;
1003	+	while ((index < info[i].n_atoms) && !usesDipoles){
1004	+	usesDipoles = (info[i].atoms[index])->hasDipole();
1005	+	index++;
1006	+	}
1007	+	index = 0;
1008	+	usesCharges = 0;
1009	+	while ((index < info[i].n_atoms) && !usesCharges){
1010	+	usesCharges= (info[i].atoms[index])->hasCharge();
1011	+	index++;
1012	+	}
1013	+	#ifdef IS_MPI
1014	+	int myUse = usesDipoles;
1015	+	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
1016	+	#endif //is_mpi
1017	+
1018	+	double theRcut, theRsw;
1019	+
1020	+	if (globals->getUseRF()){
1021	+	info[i].useReactionField = 1;
1022	+
1023	+	if (!globals->haveRcut()){
1024	+	sprintf(painCave.errMsg,
1025	+	"SimSetup Warning: No value was set for the cutoffRadius.\n"
1026	+	"\tOOPSE will use a default value of 15.0 angstroms"
1027	+	"\tfor the cutoffRadius.\n");
1028	+	painCave.isFatal = 0;
1029	+	simError();
1030	+	theRcut = 15.0;
1031	+	}
1032	+	else{
1033	+	theRcut = globals->getRcut();
1034	+	}
1035	+
1036	+	if (!globals->haveRsw()){
1037	+	sprintf(painCave.errMsg,
1038	+	"SimSetup Warning: No value was set for switchingRadius.\n"
1039	+	"\tOOPSE will use a default value of\n"
1040	+	"\t0.95 * cutoffRadius for the switchingRadius\n");
1041	+	painCave.isFatal = 0;
1042	+	simError();
1043	+	theRsw = 0.95 * theRcut;
1044	+	}
1045	+	else{
1046	+	theRsw = globals->getRsw();
1047	+	}
1048	+
1049	+	info[i].setDefaultRcut(theRcut, theRsw);
1050	+
1051	+	if (!globals->haveDielectric()){
1052	+	sprintf(painCave.errMsg,
1053	+	"SimSetup Error: No Dielectric constant was set.\n"
1054	+	"\tYou are trying to use Reaction Field without"
1055	+	"\tsetting a dielectric constant!\n");
1056	+	painCave.isFatal = 1;
1057	+	simError();
1058	+	}
1059	+	info[i].dielectric = globals->getDielectric();
1060	+	}
1061	+	else{
1062	+	if (usesDipoles || usesCharges){
1063	+
1064	+	if (!globals->haveRcut()){
1065	+	sprintf(painCave.errMsg,
1066	+	"SimSetup Warning: No value was set for the cutoffRadius.\n"
1067	+	"\tOOPSE will use a default value of 15.0 angstroms"
1068	+	"\tfor the cutoffRadius.\n");
1069	+	painCave.isFatal = 0;
1070	+	simError();
1071	+	theRcut = 15.0;
1072	+	}
1073	+	else{
1074	+	theRcut = globals->getRcut();
1075	+	}
1076	+
1077	+	if (!globals->haveRsw()){
1078	+	sprintf(painCave.errMsg,
1079	+	"SimSetup Warning: No value was set for switchingRadius.\n"
1080	+	"\tOOPSE will use a default value of\n"
1081	+	"\t0.95 * cutoffRadius for the switchingRadius\n");
1082	+	painCave.isFatal = 0;
1083	+	simError();
1084	+	theRsw = 0.95 * theRcut;
1085	+	}
1086	+	else{
1087	+	theRsw = globals->getRsw();
1088	+	}
1089	+
1090	+	info[i].setDefaultRcut(theRcut, theRsw);
1091	+
1092	+	}
1093	+	}
1094	+	}
1095	+	#ifdef IS_MPI
1096	+	strcpy(checkPointMsg, "post processing checks out");
1097	+	MPIcheckPoint();
1098	+	#endif // is_mpi
1099	+	}
1100	+
1101	+	void SimSetup::initSystemCoords(void){
1102	+	int i;
1103	+
1104	+	char* inName;
1105	+
1106	+	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
1107	+
1108	+	for (i = 0; i < info[0].n_atoms; i++)
1109	+	info[0].atoms[i]->setCoords();
1110	+
1111	+	if (globals->haveInitialConfig()){
1112	+	InitializeFromFile* fileInit;
1113	+	#ifdef IS_MPI // is_mpi
1114	+	if (worldRank == 0){
1115	+	#endif //is_mpi
1116	+	inName = globals->getInitialConfig();
1117	+	fileInit = new InitializeFromFile(inName);
1118	+	#ifdef IS_MPI
1119	+	}
1120	+	else
1121	+	fileInit = new InitializeFromFile(NULL);
1122	+	#endif
1123	+	fileInit->readInit(info); // default velocities on
1124	+
1125	+	delete fileInit;
1126	+	}
1127	+	else{
1128	+
1129	+	// no init from bass
1130	+
1131	+	sprintf(painCave.errMsg,
1132	+	"Cannot intialize a simulation without an initial configuration file.\n");
1133	+	painCave.isFatal = 1;;
1134	+	simError();
1135	+
1136	+	}
1137	+
1138	+	#ifdef IS_MPI
1139	+	strcpy(checkPointMsg, "Successfully read in the initial configuration");
1140	+	MPIcheckPoint();
1141	+	#endif // is_mpi
1142	+	}
1143	+
1144	+
1145	+	void SimSetup::makeOutNames(void){
1146	+	int k;
1147	+
1148	+
1149	+	for (k = 0; k < nInfo; k++){
1150	+	#ifdef IS_MPI
1151	+	if (worldRank == 0){
1152	+	#endif // is_mpi
1153	+
1154	+	if (globals->haveFinalConfig()){
1155	+	strcpy(info[k].finalName, globals->getFinalConfig());
1156	+	}
1157	+	else{
1158	+	strcpy(info[k].finalName, inFileName);
1159	+	char* endTest;
1160	+	int nameLength = strlen(info[k].finalName);
1161	+	endTest = &(info[k].finalName[nameLength - 5]);
1162	+	if (!strcmp(endTest, ".bass")){
1163	+	strcpy(endTest, ".eor");
1164	+	}
1165	+	else if (!strcmp(endTest, ".BASS")){
1166	+	strcpy(endTest, ".eor");
1167	+	}
1168	+	else{
1169	+	endTest = &(info[k].finalName[nameLength - 4]);
1170	+	if (!strcmp(endTest, ".bss")){
1171	+	strcpy(endTest, ".eor");
1172	+	}
1173	+	else if (!strcmp(endTest, ".mdl")){
1174	+	strcpy(endTest, ".eor");
1175	+	}
1176	+	else{
1177	+	strcat(info[k].finalName, ".eor");
1178	+	}
1179	+	}
1180	+	}
1181	+
1182	+	// make the sample and status out names
1183	+
1184	+	strcpy(info[k].sampleName, inFileName);
1185	+	char* endTest;
1186	+	int nameLength = strlen(info[k].sampleName);
1187	+	endTest = &(info[k].sampleName[nameLength - 5]);
1188	+	if (!strcmp(endTest, ".bass")){
1189	+	strcpy(endTest, ".dump");
1190	+	}
1191	+	else if (!strcmp(endTest, ".BASS")){
1192	+	strcpy(endTest, ".dump");
1193	+	}
1194	+	else{
1195	+	endTest = &(info[k].sampleName[nameLength - 4]);
1196	+	if (!strcmp(endTest, ".bss")){
1197	+	strcpy(endTest, ".dump");
1198	+	}
1199	+	else if (!strcmp(endTest, ".mdl")){
1200	+	strcpy(endTest, ".dump");
1201	+	}
1202	+	else{
1203	+	strcat(info[k].sampleName, ".dump");
1204	+	}
1205	+	}
1206	+
1207	+	strcpy(info[k].statusName, inFileName);
1208	+	nameLength = strlen(info[k].statusName);
1209	+	endTest = &(info[k].statusName[nameLength - 5]);
1210	+	if (!strcmp(endTest, ".bass")){
1211	+	strcpy(endTest, ".stat");
1212	+	}
1213	+	else if (!strcmp(endTest, ".BASS")){
1214	+	strcpy(endTest, ".stat");
1215	+	}
1216	+	else{
1217	+	endTest = &(info[k].statusName[nameLength - 4]);
1218	+	if (!strcmp(endTest, ".bss")){
1219	+	strcpy(endTest, ".stat");
1220	+	}
1221	+	else if (!strcmp(endTest, ".mdl")){
1222	+	strcpy(endTest, ".stat");
1223	+	}
1224	+	else{
1225	+	strcat(info[k].statusName, ".stat");
1226	+	}
1227	+	}
1228	+
1229	+	#ifdef IS_MPI
1230	+
1231	+	}
1232	+	#endif // is_mpi
1233	+	}
1234	+	}
1235	+
1236	+
1237	+	void SimSetup::sysObjectsCreation(void){
1238	+	int i, k;
1239	+
1240	+	// create the forceField
1241	+
1242	+	createFF();
1243	+
1244	+	// extract componentList
1245	+
1246	+	compList();
1247	+
1248	+	// calc the number of atoms, bond, bends, and torsions
1249	+
1250	+	calcSysValues();
1251	+
1252	+	#ifdef IS_MPI
1253	+	// divide the molecules among the processors
1254	+
1255	+	mpiMolDivide();
1256	+	#endif //is_mpi
1257	+
1258	+	// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1259	+
1260	+	makeSysArrays();
1261	+
1262	+	// make and initialize the molecules (all but atomic coordinates)
1263	+
1264	+	makeMolecules();
1265	+
1266	+	for (k = 0; k < nInfo; k++){
1267	+	info[k].identArray = new int[info[k].n_atoms];
1268	+	for (i = 0; i < info[k].n_atoms; i++){
1269	+	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1270	+	}
1271	+	}
1272	+	}
1273	+
1274	+
1275	+	void SimSetup::createFF(void){
1276	+	switch (ffCase){
1277	+	case FF_DUFF:
1278	+	the_ff = new DUFF();
1279	+	break;
1280	+
1281	+	case FF_LJ:
1282	+	the_ff = new LJFF();
1283	+	break;
1284	+
1285	+	case FF_EAM:
1286	+	the_ff = new EAM_FF();
1287	+	break;
1288	+
1289	+	case FF_H2O:
1290	+	the_ff = new WATER();
1291	+	break;
1292	+
1293	+	default:
1294	+	sprintf(painCave.errMsg,
1295	+	"SimSetup Error. Unrecognized force field in case statement.\n");
1296	+	painCave.isFatal = 1;
1297	+	simError();
1298	+	}
1299	+
1300	+	#ifdef IS_MPI
1301	+	strcpy(checkPointMsg, "ForceField creation successful");
1302	+	MPIcheckPoint();
1303	+	#endif // is_mpi
1304	+	}
1305	+
1306	+
1307	+	void SimSetup::compList(void){
1308	+	int i;
1309	+	char* id;
1310	+	LinkedMolStamp* headStamp = new LinkedMolStamp();
1311	+	LinkedMolStamp* currentStamp = NULL;
1312	+	comp_stamps = new MoleculeStamp * [n_components];
1313	+	bool haveCutoffGroups;
1314	+
1315	+	haveCutoffGroups = false;
1316	+
1317	+	// make an array of molecule stamps that match the components used.
1318	+	// also extract the used stamps out into a separate linked list
1319	+
1320	+	for (i = 0; i < nInfo; i++){
1321	+	info[i].nComponents = n_components;
1322	+	info[i].componentsNmol = components_nmol;
1323	+	info[i].compStamps = comp_stamps;
1324	+	info[i].headStamp = headStamp;
1325	+	}
1326	+
1327	+
1328	+	for (i = 0; i < n_components; i++){
1329	+	id = the_components[i]->getType();
1330	+	comp_stamps[i] = NULL;
1331	+
1332	+	// check to make sure the component isn't already in the list
1333	+
1334	+	comp_stamps[i] = headStamp->match(id);
1335	+	if (comp_stamps[i] == NULL){
1336	+	// extract the component from the list;
1337	+
1338	+	currentStamp = stamps->extractMolStamp(id);
1339	+	if (currentStamp == NULL){
1340	+	sprintf(painCave.errMsg,
1341	+	"SimSetup error: Component \"%s\" was not found in the "
1342	+	"list of declared molecules\n",
1343	+	id);
1344	+	painCave.isFatal = 1;
1345	+	simError();
1346	+	}
1347	+
1348	+	headStamp->add(currentStamp);
1349	+	comp_stamps[i] = headStamp->match(id);
1350	+	}
1351	+
1352	+	if(comp_stamps[i]->getNCutoffGroups() > 0)
1353	+	haveCutoffGroups = true;
1354	+	}
1355	+
1356	+	for (i = 0; i < nInfo; i++)
1357	+	info[i].haveCutoffGroups = haveCutoffGroups;
1358	+
1359	+	#ifdef IS_MPI
1360	+	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1361	+	MPIcheckPoint();
1362	+	#endif // is_mpi
1363	+	}
1364	+
1365	+	void SimSetup::calcSysValues(void){
1366	+	int i;
1367	+
1368	+	int* molMembershipArray;
1369	+
1370	+	tot_atoms = 0;
1371	+	tot_bonds = 0;
1372	+	tot_bends = 0;
1373	+	tot_torsions = 0;
1374	+	tot_rigid = 0;
1375	+	for (i = 0; i < n_components; i++){
1376	+	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1377	+	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1378	+	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1379	+	tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1380	+	tot_rigid += components_nmol[i] * comp_stamps[i]->getNRigidBodies();
1381	+	}
1382	+
1383	+	tot_SRI = tot_bonds + tot_bends + tot_torsions;
1384	+	molMembershipArray = new int[tot_atoms];
1385	+
1386	+	for (i = 0; i < nInfo; i++){
1387	+	info[i].n_atoms = tot_atoms;
1388	+	info[i].n_bonds = tot_bonds;
1389	+	info[i].n_bends = tot_bends;
1390	+	info[i].n_torsions = tot_torsions;
1391	+	info[i].n_SRI = tot_SRI;
1392	+	info[i].n_mol = tot_nmol;
1393	+
1394	+	info[i].molMembershipArray = molMembershipArray;
1395	+	}
1396	+	}
1397	+
1398	+	#ifdef IS_MPI
1399	+
1400	+	void SimSetup::mpiMolDivide(void){
1401	+	int i, j, k;
1402	+	int localMol, allMol;
1403	+	int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1404	+	int local_rigid;
1405	+	vector<int> globalMolIndex;
1406	+
1407	+	mpiSim = new mpiSimulation(info);
1408	+
1409	+	mpiSim->divideLabor();
1410	+	globalAtomIndex = mpiSim->getGlobalAtomIndex();
1411	+	//globalMolIndex = mpiSim->getGlobalMolIndex();
1412	+
1413	+	// set up the local variables
1414	+
1415	+	mol2proc = mpiSim->getMolToProcMap();
1416	+	molCompType = mpiSim->getMolComponentType();
1417	+
1418	+	allMol = 0;
1419	+	localMol = 0;
1420	+	local_atoms = 0;
1421	+	local_bonds = 0;
1422	+	local_bends = 0;
1423	+	local_torsions = 0;
1424	+	local_rigid = 0;
1425	+	globalAtomCounter = 0;
1426	+
1427	+	for (i = 0; i < n_components; i++){
1428	+	for (j = 0; j < components_nmol[i]; j++){
1429	+	if (mol2proc[allMol] == worldRank){
1430	+	local_atoms += comp_stamps[i]->getNAtoms();
1431	+	local_bonds += comp_stamps[i]->getNBonds();
1432	+	local_bends += comp_stamps[i]->getNBends();
1433	+	local_torsions += comp_stamps[i]->getNTorsions();
1434	+	local_rigid += comp_stamps[i]->getNRigidBodies();
1435	+	localMol++;
1436	+	}
1437	+	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1438	+	info[0].molMembershipArray[globalAtomCounter] = allMol;
1439	+	globalAtomCounter++;
1440	+	}
1441	+
1442	+	allMol++;
1443	+	}
1444	+	}
1445	+	local_SRI = local_bonds + local_bends + local_torsions;
1446	+
1447	+	info[0].n_atoms = mpiSim->getMyNlocal();
1448	+
1449	+
1450	+	if (local_atoms != info[0].n_atoms){
1451	+	sprintf(painCave.errMsg,
1452	+	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1453	+	"\tlocalAtom (%d) are not equal.\n",
1454	+	info[0].n_atoms, local_atoms);
1455	+	painCave.isFatal = 1;
1456	+	simError();
1457	+	}
1458	+
1459	+	info[0].n_bonds = local_bonds;
1460	+	info[0].n_bends = local_bends;
1461	+	info[0].n_torsions = local_torsions;
1462	+	info[0].n_SRI = local_SRI;
1463	+	info[0].n_mol = localMol;
1464	+
1465	+	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1466	+	MPIcheckPoint();
1467	+	}
1468	+
1469	+	#endif // is_mpi
1470	+
1471	+
1472	+	void SimSetup::makeSysArrays(void){
1473	+
1474	+	#ifndef IS_MPI
1475	+	int k, j;
1476	+	#endif // is_mpi
1477	+	int i, l;
1478	+
1479	+	Atom** the_atoms;
1480	+	Molecule* the_molecules;
1481	+
1482	+	for (l = 0; l < nInfo; l++){
1483	+	// create the atom and short range interaction arrays
1484	+
1485	+	the_atoms = new Atom * [info[l].n_atoms];
1486	+	the_molecules = new Molecule[info[l].n_mol];
1487	+	int molIndex;
1488	+
1489	+	// initialize the molecule's stampID's
1490	+
1491	+	#ifdef IS_MPI
1492	+
1493	+
1494	+	molIndex = 0;
1495	+	for (i = 0; i < mpiSim->getTotNmol(); i++){
1496	+	if (mol2proc[i] == worldRank){
1497	+	the_molecules[molIndex].setStampID(molCompType[i]);
1498	+	the_molecules[molIndex].setMyIndex(molIndex);
1499	+	the_molecules[molIndex].setGlobalIndex(i);
1500	+	molIndex++;
1501	+	}
1502	+	}
1503	+
1504	+	#else // is_mpi
1505	+
1506	+	molIndex = 0;
1507	+	globalAtomCounter = 0;
1508	+	for (i = 0; i < n_components; i++){
1509	+	for (j = 0; j < components_nmol[i]; j++){
1510	+	the_molecules[molIndex].setStampID(i);
1511	+	the_molecules[molIndex].setMyIndex(molIndex);
1512	+	the_molecules[molIndex].setGlobalIndex(molIndex);
1513	+	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1514	+	info[l].molMembershipArray[globalAtomCounter] = molIndex;
1515	+	globalAtomCounter++;
1516	+	}
1517	+	molIndex++;
1518	+	}
1519	+	}
1520	+
1521	+
1522	+	#endif // is_mpi
1523	+
1524	+	info[l].globalExcludes = new int;
1525	+	info[l].globalExcludes[0] = 0;
1526	+
1527	+	// set the arrays into the SimInfo object
1528	+
1529	+	info[l].atoms = the_atoms;
1530	+	info[l].molecules = the_molecules;
1531	+	info[l].nGlobalExcludes = 0;
1532	+
1533	+	the_ff->setSimInfo(info);
1534	+	}
1535	+	}
1536	+
1537	+	void SimSetup::makeIntegrator(void){
1538	+	int k;
1539	+
1540	+	NVE<RealIntegrator>* myNVE = NULL;
1541	+	NVT<RealIntegrator>* myNVT = NULL;
1542	+	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1543	+	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1544	+	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1545	+
1546	+	for (k = 0; k < nInfo; k++){
1547	+	switch (ensembleCase){
1548	+	case NVE_ENS:
1549	+	if (globals->haveZconstraints()){
1550	+	setupZConstraint(info[k]);
1551	+	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1552	+	}
1553	+	else{
1554	+	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1555	+	}
1556	+
1557	+	info->the_integrator = myNVE;
1558	+	break;
1559	+
1560	+	case NVT_ENS:
1561	+	if (globals->haveZconstraints()){
1562	+	setupZConstraint(info[k]);
1563	+	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1564	+	}
1565	+	else
1566	+	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1567	+
1568	+	myNVT->setTargetTemp(globals->getTargetTemp());
1569	+
1570	+	if (globals->haveTauThermostat())
1571	+	myNVT->setTauThermostat(globals->getTauThermostat());
1572	+	else{
1573	+	sprintf(painCave.errMsg,
1574	+	"SimSetup error: If you use the NVT\n"
1575	+	"\tensemble, you must set tauThermostat.\n");
1576	+	painCave.isFatal = 1;
1577	+	simError();
1578	+	}
1579	+
1580	+	info->the_integrator = myNVT;
1581	+	break;
1582	+
1583	+	case NPTi_ENS:
1584	+	if (globals->haveZconstraints()){
1585	+	setupZConstraint(info[k]);
1586	+	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1587	+	}
1588	+	else
1589	+	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1590	+
1591	+	myNPTi->setTargetTemp(globals->getTargetTemp());
1592	+
1593	+	if (globals->haveTargetPressure())
1594	+	myNPTi->setTargetPressure(globals->getTargetPressure());
1595	+	else{
1596	+	sprintf(painCave.errMsg,
1597	+	"SimSetup error: If you use a constant pressure\n"
1598	+	"\tensemble, you must set targetPressure in the BASS file.\n");
1599	+	painCave.isFatal = 1;
1600	+	simError();
1601	+	}
1602	+
1603	+	if (globals->haveTauThermostat())
1604	+	myNPTi->setTauThermostat(globals->getTauThermostat());
1605	+	else{
1606	+	sprintf(painCave.errMsg,
1607	+	"SimSetup error: If you use an NPT\n"
1608	+	"\tensemble, you must set tauThermostat.\n");
1609	+	painCave.isFatal = 1;
1610	+	simError();
1611	+	}
1612	+
1613	+	if (globals->haveTauBarostat())
1614	+	myNPTi->setTauBarostat(globals->getTauBarostat());
1615	+	else{
1616	+	sprintf(painCave.errMsg,
1617	+	"SimSetup error: If you use an NPT\n"
1618	+	"\tensemble, you must set tauBarostat.\n");
1619	+	painCave.isFatal = 1;
1620	+	simError();
1621	+	}
1622	+
1623	+	info->the_integrator = myNPTi;
1624	+	break;
1625	+
1626	+	case NPTf_ENS:
1627	+	if (globals->haveZconstraints()){
1628	+	setupZConstraint(info[k]);
1629	+	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1630	+	}
1631	+	else
1632	+	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1633	+
1634	+	myNPTf->setTargetTemp(globals->getTargetTemp());
1635	+
1636	+	if (globals->haveTargetPressure())
1637	+	myNPTf->setTargetPressure(globals->getTargetPressure());
1638	+	else{
1639	+	sprintf(painCave.errMsg,
1640	+	"SimSetup error: If you use a constant pressure\n"
1641	+	"\tensemble, you must set targetPressure in the BASS file.\n");
1642	+	painCave.isFatal = 1;
1643	+	simError();
1644	+	}
1645	+
1646	+	if (globals->haveTauThermostat())
1647	+	myNPTf->setTauThermostat(globals->getTauThermostat());
1648	+
1649	+	else{
1650	+	sprintf(painCave.errMsg,
1651	+	"SimSetup error: If you use an NPT\n"
1652	+	"\tensemble, you must set tauThermostat.\n");
1653	+	painCave.isFatal = 1;
1654	+	simError();
1655	+	}
1656	+
1657	+	if (globals->haveTauBarostat())
1658	+	myNPTf->setTauBarostat(globals->getTauBarostat());
1659	+
1660	+	else{
1661	+	sprintf(painCave.errMsg,
1662	+	"SimSetup error: If you use an NPT\n"
1663	+	"\tensemble, you must set tauBarostat.\n");
1664	+	painCave.isFatal = 1;
1665	+	simError();
1666	+	}
1667	+
1668	+	info->the_integrator = myNPTf;
1669	+	break;
1670	+
1671	+	case NPTxyz_ENS:
1672	+	if (globals->haveZconstraints()){
1673	+	setupZConstraint(info[k]);
1674	+	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1675	+	}
1676	+	else
1677	+	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1678	+
1679	+	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1680	+
1681	+	if (globals->haveTargetPressure())
1682	+	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1683	+	else{
1684	+	sprintf(painCave.errMsg,
1685	+	"SimSetup error: If you use a constant pressure\n"
1686	+	"\tensemble, you must set targetPressure in the BASS file.\n");
1687	+	painCave.isFatal = 1;
1688	+	simError();
1689	+	}
1690	+
1691	+	if (globals->haveTauThermostat())
1692	+	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1693	+	else{
1694	+	sprintf(painCave.errMsg,
1695	+	"SimSetup error: If you use an NPT\n"
1696	+	"\tensemble, you must set tauThermostat.\n");
1697	+	painCave.isFatal = 1;
1698	+	simError();
1699	+	}
1700	+
1701	+	if (globals->haveTauBarostat())
1702	+	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1703	+	else{
1704	+	sprintf(painCave.errMsg,
1705	+	"SimSetup error: If you use an NPT\n"
1706	+	"\tensemble, you must set tauBarostat.\n");
1707	+	painCave.isFatal = 1;
1708	+	simError();
1709	+	}
1710	+
1711	+	info->the_integrator = myNPTxyz;
1712	+	break;
1713	+
1714	+	default:
1715	+	sprintf(painCave.errMsg,
1716	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1717	+	painCave.isFatal = 1;
1718	+	simError();
1719	+	}
1720	+	}
1721	+	}
1722	+
1723	+	void SimSetup::initFortran(void){
1724	+	info[0].refreshSim();
1725	+
1726	+	if (!strcmp(info[0].mixingRule, "standard")){
1727	+	the_ff->initForceField(LB_MIXING_RULE);
1728	+	}
1729	+	else if (!strcmp(info[0].mixingRule, "explicit")){
1730	+	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1731	+	}
1732	+	else{
1733	+	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1734	+	info[0].mixingRule);
1735	+	painCave.isFatal = 1;
1736	+	simError();
1737	+	}
1738	+
1739	+
1740	+	#ifdef IS_MPI
1741	+	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1742	+	MPIcheckPoint();
1743	+	#endif // is_mpi
1744	+	}
1745	+
1746	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1747	+	int nZConstraints;
1748	+	ZconStamp** zconStamp;
1749	+
1750	+	if (globals->haveZconstraintTime()){
1751	+	//add sample time of z-constraint  into SimInfo's property list
1752	+	DoubleData* zconsTimeProp = new DoubleData();
1753	+	zconsTimeProp->setID(ZCONSTIME_ID);
1754	+	zconsTimeProp->setData(globals->getZconsTime());
1755	+	theInfo.addProperty(zconsTimeProp);
1756	+	}
1757	+	else{
1758	+	sprintf(painCave.errMsg,
1759	+	"ZConstraint error: If you use a ZConstraint,\n"
1760	+	"\tyou must set zconsTime.\n");
1761	+	painCave.isFatal = 1;
1762	+	simError();
1763	+	}
1764	+
1765	+	//push zconsTol into siminfo, if user does not specify
1766	+	//value for zconsTol, a default value will be used
1767	+	DoubleData* zconsTol = new DoubleData();
1768	+	zconsTol->setID(ZCONSTOL_ID);
1769	+	if (globals->haveZconsTol()){
1770	+	zconsTol->setData(globals->getZconsTol());
1771	+	}
1772	+	else{
1773	+	double defaultZConsTol = 0.01;
1774	+	sprintf(painCave.errMsg,
1775	+	"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1776	+	"\tOOPSE will use a default value of %f.\n"
1777	+	"\tTo set the tolerance, use the zconsTol variable.\n",
1778	+	defaultZConsTol);
1779	+	painCave.isFatal = 0;
1780	+	simError();
1781	+
1782	+	zconsTol->setData(defaultZConsTol);
1783	+	}
1784	+	theInfo.addProperty(zconsTol);
1785	+
1786	+	//set Force Subtraction Policy
1787	+	StringData* zconsForcePolicy = new StringData();
1788	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1789	+
1790	+	if (globals->haveZconsForcePolicy()){
1791	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1792	+	}
1793	+	else{
1794	+	sprintf(painCave.errMsg,
1795	+	"ZConstraint Warning: No force subtraction policy was set.\n"
1796	+	"\tOOPSE will use PolicyByMass.\n"
1797	+	"\tTo set the policy, use the zconsForcePolicy variable.\n");
1798	+	painCave.isFatal = 0;
1799	+	simError();
1800	+	zconsForcePolicy->setData("BYMASS");
1801	+	}
1802	+
1803	+	theInfo.addProperty(zconsForcePolicy);
1804	+
1805	+	//set zcons gap
1806	+	DoubleData* zconsGap = new DoubleData();
1807	+	zconsGap->setID(ZCONSGAP_ID);
1808	+
1809	+	if (globals->haveZConsGap()){
1810	+	zconsGap->setData(globals->getZconsGap());
1811	+	theInfo.addProperty(zconsGap);
1812	+	}
1813	+
1814	+	//set zcons fixtime
1815	+	DoubleData* zconsFixtime = new DoubleData();
1816	+	zconsFixtime->setID(ZCONSFIXTIME_ID);
1817	+
1818	+	if (globals->haveZConsFixTime()){
1819	+	zconsFixtime->setData(globals->getZconsFixtime());
1820	+	theInfo.addProperty(zconsFixtime);
1821	+	}
1822	+
1823	+	//set zconsUsingSMD
1824	+	IntData* zconsUsingSMD = new IntData();
1825	+	zconsUsingSMD->setID(ZCONSUSINGSMD_ID);
1826	+
1827	+	if (globals->haveZConsUsingSMD()){
1828	+	zconsUsingSMD->setData(globals->getZconsUsingSMD());
1829	+	theInfo.addProperty(zconsUsingSMD);
1830	+	}
1831	+
1832	+	//Determine the name of ouput file and add it into SimInfo's property list
1833	+	//Be careful, do not use inFileName, since it is a pointer which
1834	+	//point to a string at master node, and slave nodes do not contain that string
1835	+
1836	+	string zconsOutput(theInfo.finalName);
1837	+
1838	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1839	+
1840	+	StringData* zconsFilename = new StringData();
1841	+	zconsFilename->setID(ZCONSFILENAME_ID);
1842	+	zconsFilename->setData(zconsOutput);
1843	+
1844	+	theInfo.addProperty(zconsFilename);
1845	+
1846	+	//setup index, pos and other parameters of z-constraint molecules
1847	+	nZConstraints = globals->getNzConstraints();
1848	+	theInfo.nZconstraints = nZConstraints;
1849	+
1850	+	zconStamp = globals->getZconStamp();
1851	+	ZConsParaItem tempParaItem;
1852	+
1853	+	ZConsParaData* zconsParaData = new ZConsParaData();
1854	+	zconsParaData->setID(ZCONSPARADATA_ID);
1855	+
1856	+	for (int i = 0; i < nZConstraints; i++){
1857	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1858	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1859	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1860	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1861	+	tempParaItem.havingCantVel = zconStamp[i]->haveCantVel();
1862	+	tempParaItem.cantVel = zconStamp[i]->getCantVel();
1863	+	zconsParaData->addItem(tempParaItem);
1864	+	}
1865	+
1866	+	//check the uniqueness of index
1867	+	if(!zconsParaData->isIndexUnique()){
1868	+	sprintf(painCave.errMsg,
1869	+	"ZConstraint Error: molIndex is not unique!\n");
1870	+	painCave.isFatal = 1;
1871	+	simError();
1872	+	}
1873	+
1874	+	//sort the parameters by index of molecules
1875	+	zconsParaData->sortByIndex();
1876	+
1877	+	//push data into siminfo, therefore, we can retrieve later
1878	+	theInfo.addProperty(zconsParaData);
1879	+	}
1880	+
1881	+	void SimSetup::makeMinimizer(){
1882	+
1883	+	OOPSEMinimizer* myOOPSEMinimizer;
1884	+	MinimizerParameterSet* param;
1885	+	char minimizerName[100];
1886	+
1887	+	for (int i = 0; i < nInfo; i++){
1888	+
1889	+	//prepare parameter set for minimizer
1890	+	param = new MinimizerParameterSet();
1891	+	param->setDefaultParameter();
1892	+
1893	+	if (globals->haveMinimizer()){
1894	+	param->setFTol(globals->getMinFTol());
1895	+	}
1896	+
1897	+	if (globals->haveMinGTol()){
1898	+	param->setGTol(globals->getMinGTol());
1899	+	}
1900	+
1901	+	if (globals->haveMinMaxIter()){
1902	+	param->setMaxIteration(globals->getMinMaxIter());
1903	+	}
1904	+
1905	+	if (globals->haveMinWriteFrq()){
1906	+	param->setMaxIteration(globals->getMinMaxIter());
1907	+	}
1908	+
1909	+	if (globals->haveMinWriteFrq()){
1910	+	param->setWriteFrq(globals->getMinWriteFrq());
1911	+	}
1912	+
1913	+	if (globals->haveMinStepSize()){
1914	+	param->setStepSize(globals->getMinStepSize());
1915	+	}
1916	+
1917	+	if (globals->haveMinLSMaxIter()){
1918	+	param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
1919	+	}
1920	+
1921	+	if (globals->haveMinLSTol()){
1922	+	param->setLineSearchTol(globals->getMinLSTol());
1923	+	}
1924	+
1925	+	strcpy(minimizerName, globals->getMinimizer());
1926	+
1927	+	if (!strcasecmp(minimizerName, "CG")){
1928	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
1929	+	}
1930	+	else if (!strcasecmp(minimizerName, "SD")){
1931	+	//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param);
1932	+	myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param);
1933	+	}
1934	+	else{
1935	+	sprintf(painCave.errMsg,
1936	+	"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n");
1937	+	painCave.isFatal = 0;
1938	+	simError();
1939	+
1940	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
1941	+	}
1942	+	info[i].the_integrator = myOOPSEMinimizer;
1943	+
1944	+	//store the minimizer into simInfo
1945	+	info[i].the_minimizer = myOOPSEMinimizer;
1946	+	info[i].has_minimizer = true;
1947	+	}
1948	+
1949	+	}

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