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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 626 by mmeineke, Wed Jul 16 21:30:56 2003 UTC vs.
Revision 1198 by tim, Thu May 27 00:48:12 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"
#	Line 14 | Line 20
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 NPTim_ENS 4
22	<	#define NPTfm_ENS 5
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
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 41 | 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();
73	<	mpiEventLoop();
74	<
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
81	–	int i, j, k, globalAtomIndex;
82	–
126		// gather all of the information from the Bass file
127	<
127	>
128		gatherInfo();
129
130		// creation of complex system objects
#	Line 89 | Line 132 | void SimSetup::createSim( void ){
132		sysObjectsCreation();
133
134		// check on the post processing info
135	<
135	>
136		finalInfoCheck();
137
138		// initialize the system coordinates
139
140	<	initSystemCoords();
141	<
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();
103	–
104	–	// make the integrator
150
106	–	makeIntegrator();
107	–
151		#ifdef IS_MPI
152		mpiSim->mpiRefresh();
153		#endif
#	Line 113 | Line 156 | void SimSetup::createSim( void ){
156
157		initFortran();
158
159	+	if (globals->haveMinimizer())
160	+	// make minimizer
161	+	makeMinimizer();
162	+	else
163	+	// make the integrator
164	+	makeIntegrator();
165
117	–
166		}
167
168
169	<	void SimSetup::makeMolecules( void ){
170	<
171	<	int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
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	+	int nCutoffGroups;// number of cutoff group of a molecule defined in mdl file
189	+	set<int> cutoffAtomSet; //atoms belong to  cutoffgroup defined at mdl file
190
191		bond_pair* theBonds;
192		bend_set* theBends;
193		torsion_set* theTorsions;
194
195	<
195	>	set<int> skipList;
196	>
197	>	double phi, theta, psi;
198	>	char* molName;
199	>	char rbName[100];
200	>
201		//init the forceField paramters
202
203		the_ff->readParams();
204
142	–
205		// init the atoms
206
207	<	double ux, uy, uz, u, uSqr;
146	<
147	<	atomOffset = 0;
148	<	excludeOffset = 0;
149	<	for(i=0; i<info->n_mol; i++){
150	<
151	<	stampID = the_molecules[i].getStampID();
207	>	int nMembers, nNew, rb1, rb2;
208
209	<	molInfo.nAtoms    = comp_stamps[stampID]->getNAtoms();
210	<	molInfo.nBonds    = comp_stamps[stampID]->getNBonds();
155	<	molInfo.nBends    = comp_stamps[stampID]->getNBends();
156	<	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
157	<	molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
209	>	for (k = 0; k < nInfo; k++){
210	>	the_ff->setSimInfo(&(info[k]));
211
212	<	molInfo.myAtoms = &the_atoms[atomOffset];
160	<	molInfo.myExcludes = &the_excludes[excludeOffset];
161	<	molInfo.myBonds = new Bond*[molInfo.nBonds];
162	<	molInfo.myBends = new Bend*[molInfo.nBends];
163	<	molInfo.myTorsions = new Torsion*[molInfo.nTorsions];
212	>	atomOffset = 0;
213
214	<	theBonds = new bond_pair[molInfo.nBonds];
215	<	theBends = new bend_set[molInfo.nBends];
216	<	theTorsions = new torsion_set[molInfo.nTorsions];
168	<
169	<	// make the Atoms
170	<
171	<	for(j=0; j<molInfo.nAtoms; j++){
172	<
173	<	currentAtom = comp_stamps[stampID]->getAtom( j );
174	<	if( currentAtom->haveOrientation() ){
175	<
176	<	dAtom = new DirectionalAtom(j + atomOffset);
177	<	info->n_oriented++;
178	<	molInfo.myAtoms[j] = dAtom;
179	<
180	<	ux = currentAtom->getOrntX();
181	<	uy = currentAtom->getOrntY();
182	<	uz = currentAtom->getOrntZ();
183	<
184	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
185	<
186	<	u = sqrt( uSqr );
187	<	ux = ux / u;
188	<	uy = uy / u;
189	<	uz = uz / u;
190	<
191	<	dAtom->setSUx( ux );
192	<	dAtom->setSUy( uy );
193	<	dAtom->setSUz( uz );
194	<	}
195	<	else{
196	<	molInfo.myAtoms[j] = new GeneralAtom(j + atomOffset);
197	<	}
198	<	molInfo.myAtoms[j]->setType( currentAtom->getType() );
199	<
200	<	#ifdef IS_MPI
201	<
202	<	molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
203	<
204	<	#endif // is_mpi
205	<	}
206	<
207	<	// make the bonds
208	<	for(j=0; j<molInfo.nBonds; j++){
209	<
210	<	currentBond = comp_stamps[stampID]->getBond( j );
211	<	theBonds[j].a = currentBond->getA() + atomOffset;
212	<	theBonds[j].b = currentBond->getB() + atomOffset;
214	>	for (i = 0; i < info[k].n_mol; i++){
215	>	stampID = info[k].molecules[i].getStampID();
216	>	molName = comp_stamps[stampID]->getID();
217
218	<	exI = theBonds[j].a;
219	<	exJ = theBonds[j].b;
218	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
219	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
220	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
221	>	molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
222	>	molInfo.nRigidBodies = comp_stamps[stampID]->getNRigidBodies();
223
224	<	// exclude_I must always be the smaller of the pair
218	<	if( exI > exJ ){
219	<	tempEx = exI;
220	<	exI = exJ;
221	<	exJ = tempEx;
222	<	}
223	<	#ifdef IS_MPI
224	<	tempEx = exI;
225	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
226	<	tempEx = exJ;
227	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
224	>	nCutoffGroups = comp_stamps[stampID]->getNCutoffGroups();
225
226	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
230	<	#else  // isn't MPI
226	>	molInfo.myAtoms = &(info[k].atoms[atomOffset]);
227
228	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
229	<	#endif  //is_mpi
230	<	}
231	<	excludeOffset += molInfo.nBonds;
228	>	if (molInfo.nBonds > 0)
229	>	molInfo.myBonds = new Bond*[molInfo.nBonds];
230	>	else
231	>	molInfo.myBonds = NULL;
232
233	<	//make the bends
234	<	for(j=0; j<molInfo.nBends; j++){
233	>	if (molInfo.nBends > 0)
234	>	molInfo.myBends = new Bend*[molInfo.nBends];
235	>	else
236	>	molInfo.myBends = NULL;
237	>
238	>	if (molInfo.nTorsions > 0)
239	>	molInfo.myTorsions = new Torsion *[molInfo.nTorsions];
240	>	else
241	>	molInfo.myTorsions = NULL;
242	>
243	>	theBonds = new bond_pair[molInfo.nBonds];
244	>	theBends = new bend_set[molInfo.nBends];
245	>	theTorsions = new torsion_set[molInfo.nTorsions];
246
247	<	currentBend = comp_stamps[stampID]->getBend( j );
248	<	theBends[j].a = currentBend->getA() + atomOffset;
249	<	theBends[j].b = currentBend->getB() + atomOffset;
250	<	theBends[j].c = currentBend->getC() + atomOffset;
251	<
252	<	if( currentBend->haveExtras() ){
253	<
254	<	extras = currentBend->getExtras();
255	<	current_extra = extras;
256	<
257	<	while( current_extra != NULL ){
258	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
259	<
260	<	switch( current_extra->getType() ){
261	<
262	<	case 0:
263	<	theBends[j].ghost =
264	<	current_extra->getInt() + atomOffset;
265	<	theBends[j].isGhost = 1;
266	<	break;
267	<
268	<	case 1:
269	<	theBends[j].ghost =
270	<	(int)current_extra->getDouble() + atomOffset;
271	<	theBends[j].isGhost = 1;
272	<	break;
273	<
274	<	default:
275	<	sprintf( painCave.errMsg,
276	<	"SimSetup Error: ghostVectorSource was neither a "
277	<	"double nor an int.\n"
278	<	"-->Bend[%d] in %s\n",
279	<	j, comp_stamps[stampID]->getID() );
280	<	painCave.isFatal = 1;
281	<	simError();
282	<	}
283	<	}
284	<
285	<	else{
286	<
287	<	sprintf( painCave.errMsg,
288	<	"SimSetup Error: unhandled bend assignment:\n"
289	<	"    -->%s in Bend[%d] in %s\n",
290	<	current_extra->getlhs(),
291	<	j, comp_stamps[stampID]->getID() );
292	<	painCave.isFatal = 1;
293	<	simError();
294	<	}
295	<
296	<	current_extra = current_extra->getNext();
297	<	}
247	>	// make the Atoms
248	>
249	>	for (j = 0; j < molInfo.nAtoms; j++){
250	>	currentAtom = comp_stamps[stampID]->getAtom(j);
251	>
252	>	if (currentAtom->haveOrientation()){
253	>	dAtom = new DirectionalAtom((j + atomOffset),
254	>	info[k].getConfiguration());
255	>	info[k].n_oriented++;
256	>	molInfo.myAtoms[j] = dAtom;
257	>
258	>	// Directional Atoms have standard unit vectors which are oriented
259	>	// in space using the three Euler angles.  We assume the standard
260	>	// unit vector was originally along the z axis below.
261	>
262	>	phi = currentAtom->getEulerPhi() * M_PI / 180.0;
263	>	theta = currentAtom->getEulerTheta() * M_PI / 180.0;
264	>	psi = currentAtom->getEulerPsi()* M_PI / 180.0;
265	>
266	>	dAtom->setUnitFrameFromEuler(phi, theta, psi);
267	>
268	>	}
269	>	else{
270	>
271	>	molInfo.myAtoms[j] = new Atom((j + atomOffset), info[k].getConfiguration());
272	>
273	>	}
274	>
275	>	molInfo.myAtoms[j]->setType(currentAtom->getType());
276	>	#ifdef IS_MPI
277	>
278	>	molInfo.myAtoms[j]->setGlobalIndex(globalAtomIndex[j + atomOffset]);
279	>
280	>	#endif // is_mpi
281	>	}
282	>
283	>	// make the bonds
284	>	for (j = 0; j < molInfo.nBonds; j++){
285	>	currentBond = comp_stamps[stampID]->getBond(j);
286	>	theBonds[j].a = currentBond->getA() + atomOffset;
287	>	theBonds[j].b = currentBond->getB() + atomOffset;
288	>
289	>	tempI = theBonds[j].a;
290	>	tempJ = theBonds[j].b;
291	>
292	>	#ifdef IS_MPI
293	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
294	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
295	>	#else
296	>	exI = tempI + 1;
297	>	exJ = tempJ + 1;
298	>	#endif
299	>
300	>	info[k].excludes->addPair(exI, exJ);
301		}
302	<
303	<	if( !theBends[j].isGhost ){
304	<
305	<	exI = theBends[j].a;
306	<	exJ = theBends[j].c;
307	<	}
308	<	else{
309	<
310	<	exI = theBends[j].a;
311	<	exJ = theBends[j].b;
312	<	}
313	<
314	<	// exclude_I must always be the smaller of the pair
315	<	if( exI > exJ ){
316	<	tempEx = exI;
317	<	exI = exJ;
318	<	exJ = tempEx;
319	<	}
302	>
303	>	//make the bends
304	>	for (j = 0; j < molInfo.nBends; j++){
305	>	currentBend = comp_stamps[stampID]->getBend(j);
306	>	theBends[j].a = currentBend->getA() + atomOffset;
307	>	theBends[j].b = currentBend->getB() + atomOffset;
308	>	theBends[j].c = currentBend->getC() + atomOffset;
309	>
310	>	if (currentBend->haveExtras()){
311	>	extras = currentBend->getExtras();
312	>	current_extra = extras;
313	>
314	>	while (current_extra != NULL){
315	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
316	>	switch (current_extra->getType()){
317	>	case 0:
318	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
319	>	theBends[j].isGhost = 1;
320	>	break;
321	>
322	>	case 1:
323	>	theBends[j].ghost = (int) current_extra->getDouble() +
324	>	atomOffset;
325	>	theBends[j].isGhost = 1;
326	>	break;
327	>
328	>	default:
329	>	sprintf(painCave.errMsg,
330	>	"SimSetup Error: ghostVectorSource was neither a "
331	>	"double nor an int.\n"
332	>	"-->Bend[%d] in %s\n",
333	>	j, comp_stamps[stampID]->getID());
334	>	painCave.isFatal = 1;
335	>	simError();
336	>	}
337	>	}
338	>	else{
339	>	sprintf(painCave.errMsg,
340	>	"SimSetup Error: unhandled bend assignment:\n"
341	>	"    -->%s in Bend[%d] in %s\n",
342	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
343	>	painCave.isFatal = 1;
344	>	simError();
345	>	}
346	>
347	>	current_extra = current_extra->getNext();
348	>	}
349	>	}
350	>
351	>	if (theBends[j].isGhost) {
352	>
353	>	tempI = theBends[j].a;
354	>	tempJ = theBends[j].b;
355	>
356		#ifdef IS_MPI
357	<	tempEx = exI;
358	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
359	<	tempEx = exJ;
360	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
361	<
362	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
363	<	#else  // isn't MPI
318	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
319	<	#endif  //is_mpi
320	<	}
321	<	excludeOffset += molInfo.nBends;
357	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
358	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
359	>	#else
360	>	exI = tempI + 1;
361	>	exJ = tempJ + 1;
362	>	#endif
363	>	info[k].excludes->addPair(exI, exJ);
364
365	<	for(j=0; j<molInfo.nTorsions; j++){
324	<
325	<	currentTorsion = comp_stamps[stampID]->getTorsion( j );
326	<	theTorsions[j].a = currentTorsion->getA() + atomOffset;
327	<	theTorsions[j].b = currentTorsion->getB() + atomOffset;
328	<	theTorsions[j].c = currentTorsion->getC() + atomOffset;
329	<	theTorsions[j].d = currentTorsion->getD() + atomOffset;
330	<
331	<	exI = theTorsions[j].a;
332	<	exJ = theTorsions[j].d;
365	>	} else {
366
367	<	// exclude_I must always be the smaller of the pair
368	<	if( exI > exJ ){
369	<	tempEx = exI;
370	<	exI = exJ;
371	<	exJ = tempEx;
367	>	tempI = theBends[j].a;
368	>	tempJ = theBends[j].b;
369	>	tempK = theBends[j].c;
370	>
371	>	#ifdef IS_MPI
372	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
373	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
374	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
375	>	#else
376	>	exI = tempI + 1;
377	>	exJ = tempJ + 1;
378	>	exK = tempK + 1;
379	>	#endif
380	>
381	>	info[k].excludes->addPair(exI, exK);
382	>	info[k].excludes->addPair(exI, exJ);
383	>	info[k].excludes->addPair(exJ, exK);
384	>	}
385		}
386	+
387	+	for (j = 0; j < molInfo.nTorsions; j++){
388	+	currentTorsion = comp_stamps[stampID]->getTorsion(j);
389	+	theTorsions[j].a = currentTorsion->getA() + atomOffset;
390	+	theTorsions[j].b = currentTorsion->getB() + atomOffset;
391	+	theTorsions[j].c = currentTorsion->getC() + atomOffset;
392	+	theTorsions[j].d = currentTorsion->getD() + atomOffset;
393	+
394	+	tempI = theTorsions[j].a;
395	+	tempJ = theTorsions[j].b;
396	+	tempK = theTorsions[j].c;
397	+	tempL = theTorsions[j].d;
398	+
399		#ifdef IS_MPI
400	<	tempEx = exI;
401	<	exI = the_atoms[tempEx]->getGlobalIndex() + 1;
402	<	tempEx = exJ;
403	<	exJ = the_atoms[tempEx]->getGlobalIndex() + 1;
404	<
405	<	the_excludes[j+excludeOffset]->setPair( exI, exJ );
406	<	#else  // isn't MPI
407	<	the_excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
408	<	#endif  //is_mpi
409	<	}
351	<	excludeOffset += molInfo.nTorsions;
400	>	exI = info[k].atoms[tempI]->getGlobalIndex() + 1;
401	>	exJ = info[k].atoms[tempJ]->getGlobalIndex() + 1;
402	>	exK = info[k].atoms[tempK]->getGlobalIndex() + 1;
403	>	exL = info[k].atoms[tempL]->getGlobalIndex() + 1;
404	>	#else
405	>	exI = tempI + 1;
406	>	exJ = tempJ + 1;
407	>	exK = tempK + 1;
408	>	exL = tempL + 1;
409	>	#endif
410
411	<
412	<	// send the arrays off to the forceField for init.
411	>	info[k].excludes->addPair(exI, exJ);
412	>	info[k].excludes->addPair(exI, exK);
413	>	info[k].excludes->addPair(exI, exL);
414	>	info[k].excludes->addPair(exJ, exK);
415	>	info[k].excludes->addPair(exJ, exL);
416	>	info[k].excludes->addPair(exK, exL);
417	>	}
418
419	<	the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms );
420	<	the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds );
421	<	the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends );
422	<	the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions );
419	>
420	>	molInfo.myRigidBodies.clear();
421	>
422	>	for (j = 0; j < molInfo.nRigidBodies; j++){
423
424	+	currentRigidBody = comp_stamps[stampID]->getRigidBody(j);
425	+	nMembers = currentRigidBody->getNMembers();
426
427	<	the_molecules[i].initialize( molInfo );
427	>	// Create the Rigid Body:
428
429	+	myRB = new RigidBody();
430
431	<	atomOffset += molInfo.nAtoms;
432	<	delete[] theBonds;
433	<	delete[] theBends;
434	<	delete[] theTorsions;
431	>	sprintf(rbName,"%s_RB_%d", molName, j);
432	>	myRB->setType(rbName);
433	>
434	>	for (rb1 = 0; rb1 < nMembers; rb1++) {
435	>
436	>	// molI is atom numbering inside this molecule
437	>	molI = currentRigidBody->getMember(rb1);
438	>
439	>	// tempI is atom numbering on local processor
440	>	tempI = molI + atomOffset;
441	>
442	>	// currentAtom is the AtomStamp (which we need for
443	>	// rigid body reference positions)
444	>	currentAtom = comp_stamps[stampID]->getAtom(molI);
445	>
446	>	// When we add to the rigid body, add the atom itself and
447	>	// the stamp info:
448	>
449	>	myRB->addAtom(info[k].atoms[tempI], currentAtom);
450	>
451	>	// Add this atom to the Skip List for the integrators
452	>	#ifdef IS_MPI
453	>	slI = info[k].atoms[tempI]->getGlobalIndex();
454	>	#else
455	>	slI = tempI;
456	>	#endif
457	>	skipList.insert(slI);
458	>
459	>	}
460	>
461	>	for(rb1 = 0; rb1 < nMembers - 1; rb1++) {
462	>	for(rb2 = rb1+1; rb2 < nMembers; rb2++) {
463	>
464	>	tempI = currentRigidBody->getMember(rb1);
465	>	tempJ = currentRigidBody->getMember(rb2);
466	>
467	>	// Some explanation is required here.
468	>	// Fortran indexing starts at 1, while c indexing starts at 0
469	>	// Also, in parallel computations, the GlobalIndex is
470	>	// used for the exclude list:
471	>
472	>	#ifdef IS_MPI
473	>	exI = molInfo.myAtoms[tempI]->getGlobalIndex() + 1;
474	>	exJ = molInfo.myAtoms[tempJ]->getGlobalIndex() + 1;
475	>	#else
476	>	exI = molInfo.myAtoms[tempI]->getIndex() + 1;
477	>	exJ = molInfo.myAtoms[tempJ]->getIndex() + 1;
478	>	#endif
479	>
480	>	info[k].excludes->addPair(exI, exJ);
481	>
482	>	}
483	>	}
484	>
485	>	molInfo.myRigidBodies.push_back(myRB);
486	>	info[k].rigidBodies.push_back(myRB);
487	>	}
488	>
489	>
490	>	//create cutoff group for molecule
491	>
492	>	cutoffAtomSet.clear();
493	>	molInfo.myCutoffGroups.clear();
494	>
495	>	for (j = 0; j < nCutoffGroups; j++){
496	>
497	>	currentCutoffGroup = comp_stamps[stampID]->getCutoffGroup(j);
498	>	nMembers = currentCutoffGroup->getNMembers();
499	>
500	>	myCutoffGroup = new CutoffGroup();
501	>
502	>	for (int cg = 0; cg < nMembers; cg++) {
503	>
504	>	// molI is atom numbering inside this molecule
505	>	molI = currentCutoffGroup->getMember(cg);
506	>
507	>	// tempI is atom numbering on local processor
508	>	tempI = molI + atomOffset;
509	>
510	>	myCutoffGroup->addAtom(info[k].atoms[tempI]);
511	>
512	>	cutoffAtomSet.insert(tempI);
513	>	}
514	>
515	>	molInfo.myCutoffGroups.push_back(myCutoffGroup);
516	>	}//end for (j = 0; j < molInfo.nCutoffGroups; j++)
517	>
518	>	//creat a cutoff group for every atom  in current molecule which does not belong to cutoffgroup defined at mdl file
519	>
520	>	for(j = 0; j < molInfo.nAtoms; j++){
521	>
522	>	if(cutoffAtomSet.find(molInfo.myAtoms[j]->getIndex()) == cutoffAtomSet.end()){
523	>	myCutoffGroup = new CutoffGroup();
524	>	myCutoffGroup->addAtom(molInfo.myAtoms[j]);
525	>	molInfo.myCutoffGroups.push_back(myCutoffGroup);
526	>	}
527	>
528	>	}
529	>
530	>
531	>
532	>
533	>	// After this is all set up, scan through the atoms to
534	>	// see if they can be added to the integrableObjects:
535	>
536	>	molInfo.myIntegrableObjects.clear();
537	>
538	>
539	>	for (j = 0; j < molInfo.nAtoms; j++){
540	>
541	>	#ifdef IS_MPI
542	>	slJ = molInfo.myAtoms[j]->getGlobalIndex();
543	>	#else
544	>	slJ = j+atomOffset;
545	>	#endif
546	>
547	>	// if they aren't on the skip list, then they can be integrated
548	>
549	>	if (skipList.find(slJ) == skipList.end()) {
550	>	mySD = (StuntDouble *) molInfo.myAtoms[j];
551	>	info[k].integrableObjects.push_back(mySD);
552	>	molInfo.myIntegrableObjects.push_back(mySD);
553	>	}
554	>	}
555	>
556	>	// all rigid bodies are integrated:
557	>
558	>	for (j = 0; j < molInfo.nRigidBodies; j++) {
559	>	mySD = (StuntDouble *) molInfo.myRigidBodies[j];
560	>	info[k].integrableObjects.push_back(mySD);
561	>	molInfo.myIntegrableObjects.push_back(mySD);
562	>	}
563	>
564	>
565	>	// send the arrays off to the forceField for init.
566	>
567	>	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
568	>	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
569	>	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
570	>	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
571	>	theTorsions);
572	>
573	>	info[k].molecules[i].initialize(molInfo);
574	>
575	>
576	>	atomOffset += molInfo.nAtoms;
577	>	delete[] theBonds;
578	>	delete[] theBends;
579	>	delete[] theTorsions;
580	>	}
581		}
582
583		#ifdef IS_MPI
584	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
584	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
585		MPIcheckPoint();
586		#endif // is_mpi
587
376	–	// clean up the forcefield
377	–	the_ff->calcRcut();
378	–	the_ff->cleanMe();
379	–
588		}
589
590	<	void SimSetup::initFromBass( void ){
383	<
590	>	void SimSetup::initFromBass(void){
591		int i, j, k;
592		int n_cells;
593		double cellx, celly, cellz;
#	Line 389 | Line 596 | void SimSetup::initFromBass( void ){
596		int n_extra;
597		int have_extra, done;
598
599	<	temp1 = (double)tot_nmol / 4.0;
600	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
601	<	temp3 = ceil( temp2 );
599	>	double vel[3];
600	>	vel[0] = 0.0;
601	>	vel[1] = 0.0;
602	>	vel[2] = 0.0;
603
604	<	have_extra =0;
605	<	if( temp2 < temp3 ){ // we have a non-complete lattice
606	<	have_extra =1;
604	>	temp1 = (double) tot_nmol / 4.0;
605	>	temp2 = pow(temp1, (1.0 / 3.0));
606	>	temp3 = ceil(temp2);
607
608	<	n_cells = (int)temp3 - 1;
609	<	cellx = info->boxL[0] / temp3;
610	<	celly = info->boxL[1] / temp3;
611	<	cellz = info->boxL[2] / temp3;
404	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
405	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
406	<	n_per_extra = (int)ceil( temp1 );
608	>	have_extra = 0;
609	>	if (temp2 < temp3){
610	>	// we have a non-complete lattice
611	>	have_extra = 1;
612
613	<	if( n_per_extra > 4){
614	<	sprintf( painCave.errMsg,
615	<	"SimSetup error. There has been an error in constructing"
616	<	" the non-complete lattice.\n" );
613	>	n_cells = (int) temp3 - 1;
614	>	cellx = info[0].boxL[0] / temp3;
615	>	celly = info[0].boxL[1] / temp3;
616	>	cellz = info[0].boxL[2] / temp3;
617	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
618	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
619	>	n_per_extra = (int) ceil(temp1);
620	>
621	>	if (n_per_extra > 4){
622	>	sprintf(painCave.errMsg,
623	>	"SimSetup error. There has been an error in constructing"
624	>	" the non-complete lattice.\n");
625		painCave.isFatal = 1;
626		simError();
627		}
628		}
629		else{
630	<	n_cells = (int)temp3;
631	<	cellx = info->boxL[0] / temp3;
632	<	celly = info->boxL[1] / temp3;
633	<	cellz = info->boxL[2] / temp3;
630	>	n_cells = (int) temp3;
631	>	cellx = info[0].boxL[0] / temp3;
632	>	celly = info[0].boxL[1] / temp3;
633	>	cellz = info[0].boxL[2] / temp3;
634		}
635
636		current_mol = 0;
#	Line 425 | Line 638 | void SimSetup::initFromBass( void ){
638		current_comp = 0;
639		current_atom_ndx = 0;
640
641	<	for( i=0; i < n_cells ; i++ ){
642	<	for( j=0; j < n_cells; j++ ){
643	<	for( k=0; k < n_cells; k++ ){
641	>	for (i = 0; i < n_cells ; i++){
642	>	for (j = 0; j < n_cells; j++){
643	>	for (k = 0; k < n_cells; k++){
644	>	makeElement(i * cellx, j * celly, k * cellz);
645
646	<	makeElement( i * cellx,
433	<	j * celly,
434	<	k * cellz );
646	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
647
648	<	makeElement( i * cellx + 0.5 * cellx,
437	<	j * celly + 0.5 * celly,
438	<	k * cellz );
648	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
649
650	<	makeElement( i * cellx,
441	<	j * celly + 0.5 * celly,
442	<	k * cellz + 0.5 * cellz );
443	<
444	<	makeElement( i * cellx + 0.5 * cellx,
445	<	j * celly,
446	<	k * cellz + 0.5 * cellz );
650	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
651		}
652		}
653		}
654
655	<	if( have_extra ){
655	>	if (have_extra){
656		done = 0;
657
658		int start_ndx;
659	<	for( i=0; i < (n_cells+1) && !done; i++ ){
660	<	for( j=0; j < (n_cells+1) && !done; j++ ){
659	>	for (i = 0; i < (n_cells + 1) && !done; i++){
660	>	for (j = 0; j < (n_cells + 1) && !done; j++){
661	>	if (i < n_cells){
662	>	if (j < n_cells){
663	>	start_ndx = n_cells;
664	>	}
665	>	else
666	>	start_ndx = 0;
667	>	}
668	>	else
669	>	start_ndx = 0;
670
671	<	if( i < n_cells ){
671	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
672	>	makeElement(i * cellx, j * celly, k * cellz);
673	>	done = (current_mol >= tot_nmol);
674
675	<	if( j < n_cells ){
676	<	start_ndx = n_cells;
677	<	}
678	<	else start_ndx = 0;
679	<	}
465	<	else start_ndx = 0;
675	>	if (!done && n_per_extra > 1){
676	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
677	>	k * cellz);
678	>	done = (current_mol >= tot_nmol);
679	>	}
680
681	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
681	>	if (!done && n_per_extra > 2){
682	>	makeElement(i * cellx, j * celly + 0.5 * celly,
683	>	k * cellz + 0.5 * cellz);
684	>	done = (current_mol >= tot_nmol);
685	>	}
686
687	<	makeElement( i * cellx,
688	<	j * celly,
689	<	k * cellz );
690	<	done = ( current_mol >= tot_nmol );
691	<
692	<	if( !done && n_per_extra > 1 ){
475	<	makeElement( i * cellx + 0.5 * cellx,
476	<	j * celly + 0.5 * celly,
477	<	k * cellz );
478	<	done = ( current_mol >= tot_nmol );
479	<	}
480	<
481	<	if( !done && n_per_extra > 2){
482	<	makeElement( i * cellx,
483	<	j * celly + 0.5 * celly,
484	<	k * cellz + 0.5 * cellz );
485	<	done = ( current_mol >= tot_nmol );
486	<	}
487	<
488	<	if( !done && n_per_extra > 3){
489	<	makeElement( i * cellx + 0.5 * cellx,
490	<	j * celly,
491	<	k * cellz + 0.5 * cellz );
492	<	done = ( current_mol >= tot_nmol );
493	<	}
494	<	}
687	>	if (!done && n_per_extra > 3){
688	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
689	>	k * cellz + 0.5 * cellz);
690	>	done = (current_mol >= tot_nmol);
691	>	}
692	>	}
693		}
694		}
695		}
696
697	<
698	<	for( i=0; i<info->n_atoms; i++ ){
501	<	info->atoms[i]->set_vx( 0.0 );
502	<	info->atoms[i]->set_vy( 0.0 );
503	<	info->atoms[i]->set_vz( 0.0 );
697	>	for (i = 0; i < info[0].n_atoms; i++){
698	>	info[0].atoms[i]->setVel(vel);
699		}
700		}
701
702	<	void SimSetup::makeElement( double x, double y, double z ){
508	<
702	>	void SimSetup::makeElement(double x, double y, double z){
703		int k;
704		AtomStamp* current_atom;
705		DirectionalAtom* dAtom;
706		double rotMat[3][3];
707	+	double pos[3];
708
709	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
710	<
711	<	current_atom = comp_stamps[current_comp]->getAtom( k );
712	<	if( !current_atom->havePosition() ){
713	<	sprintf( painCave.errMsg,
714	<	"SimSetup:initFromBass error.\n"
715	<	"\tComponent %s, atom %s does not have a position specified.\n"
716	<	"\tThe initialization routine is unable to give a start"
717	<	" position.\n",
523	<	comp_stamps[current_comp]->getID(),
524	<	current_atom->getType() );
709	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
710	>	current_atom = comp_stamps[current_comp]->getAtom(k);
711	>	if (!current_atom->havePosition()){
712	>	sprintf(painCave.errMsg,
713	>	"SimSetup:initFromBass error.\n"
714	>	"\tComponent %s, atom %s does not have a position specified.\n"
715	>	"\tThe initialization routine is unable to give a start"
716	>	" position.\n",
717	>	comp_stamps[current_comp]->getID(), current_atom->getType());
718		painCave.isFatal = 1;
719		simError();
720		}
721
722	<	the_atoms[current_atom_ndx]->setX( x + current_atom->getPosX() );
723	<	the_atoms[current_atom_ndx]->setY( y + current_atom->getPosY() );
724	<	the_atoms[current_atom_ndx]->setZ( z + current_atom->getPosZ() );
722	>	pos[0] = x + current_atom->getPosX();
723	>	pos[1] = y + current_atom->getPosY();
724	>	pos[2] = z + current_atom->getPosZ();
725
726	<	if( the_atoms[current_atom_ndx]->isDirectional() ){
726	>	info[0].atoms[current_atom_ndx]->setPos(pos);
727
728	<	dAtom = (DirectionalAtom *)the_atoms[current_atom_ndx];
728	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
729	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
730
731		rotMat[0][0] = 1.0;
732		rotMat[0][1] = 0.0;
#	Line 546 | Line 740 | void SimSetup::makeElement( double x, double y, double
740		rotMat[2][1] = 0.0;
741		rotMat[2][2] = 1.0;
742
743	<	dAtom->setA( rotMat );
743	>	dAtom->setA(rotMat);
744		}
745
746		current_atom_ndx++;
#	Line 555 | Line 749 | void SimSetup::makeElement( double x, double y, double
749		current_mol++;
750		current_comp_mol++;
751
752	<	if( current_comp_mol >= components_nmol[current_comp] ){
559	<
752	>	if (current_comp_mol >= components_nmol[current_comp]){
753		current_comp_mol = 0;
754		current_comp++;
755		}
756		}
757
758
759	<	void SimSetup::gatherInfo( void ){
760	<	int i,j,k;
759	>	void SimSetup::gatherInfo(void){
760	>	int i;
761
762		ensembleCase = -1;
763		ffCase = -1;
764
572	–	// get the stamps and globals;
573	–	stamps = stamps;
574	–	globals = globals;
575	–
765		// set the easy ones first
766	<	info->target_temp = globals->getTargetTemp();
767	<	info->dt = globals->getDt();
768	<	info->run_time = globals->getRunTime();
766	>
767	>	for (i = 0; i < nInfo; i++){
768	>	info[i].target_temp = globals->getTargetTemp();
769	>	info[i].dt = globals->getDt();
770	>	info[i].run_time = globals->getRunTime();
771	>	}
772		n_components = globals->getNComponents();
773
774
775		// get the forceField
776
777	<	strcpy( force_field, globals->getForceField() );
777	>	strcpy(force_field, globals->getForceField());
778
779	<	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
780	<	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
779	>	if (!strcasecmp(force_field, "DUFF")){
780	>	ffCase = FF_DUFF;
781	>	}
782	>	else if (!strcasecmp(force_field, "LJ")){
783	>	ffCase = FF_LJ;
784	>	}
785	>	else if (!strcasecmp(force_field, "EAM")){
786	>	ffCase = FF_EAM;
787	>	}
788	>	else if (!strcasecmp(force_field, "WATER")){
789	>	ffCase = FF_H2O;
790	>	}
791		else{
792	<	sprintf( painCave.errMsg,
793	<	"SimSetup Error. Unrecognized force field -> %s\n",
794	<	force_field );
795	<	painCave.isFatal = 1;
594	<	simError();
792	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
793	>	force_field);
794	>	painCave.isFatal = 1;
795	>	simError();
796		}
797
798	<	// get the ensemble
798	>	// get the ensemble
799
800	<	strcpy( ensemble, globals->getEnsemble() );
800	>	strcpy(ensemble, globals->getEnsemble());
801
802	<	if( !strcasecmp( ensemble, "NVE" ))      ensembleCase = NVE_ENS;
803	<	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
804	<	else if( !strcasecmp( ensemble, "NPTi" ) || !strcasecmp( ensemble, "NPT") )
802	>	if (!strcasecmp(ensemble, "NVE")){
803	>	ensembleCase = NVE_ENS;
804	>	}
805	>	else if (!strcasecmp(ensemble, "NVT")){
806	>	ensembleCase = NVT_ENS;
807	>	}
808	>	else if (!strcasecmp(ensemble, "NPTi") || !strcasecmp(ensemble, "NPT")){
809		ensembleCase = NPTi_ENS;
810	<	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
811	<	else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
812	<	else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
810	>	}
811	>	else if (!strcasecmp(ensemble, "NPTf")){
812	>	ensembleCase = NPTf_ENS;
813	>	}
814	>	else if (!strcasecmp(ensemble, "NPTxyz")){
815	>	ensembleCase = NPTxyz_ENS;
816	>	}
817		else{
818	<	sprintf( painCave.errMsg,
819	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
820	<	"reverting to NVE for this simulation.\n",
821	<	ensemble );
822	<	painCave.isFatal = 0;
823	<	simError();
824	<	strcpy( ensemble, "NVE" );
825	<	ensembleCase = NVE_ENS;
818	>	sprintf(painCave.errMsg,
819	>	"SimSetup Warning. Unrecognized Ensemble -> %s \n"
820	>	"\treverting to NVE for this simulation.\n",
821	>	ensemble);
822	>	painCave.isFatal = 0;
823	>	simError();
824	>	strcpy(ensemble, "NVE");
825	>	ensembleCase = NVE_ENS;
826		}
618	–	strcpy( info->ensemble, ensemble );
827
828	<	// get the mixing rule
828	>	for (i = 0; i < nInfo; i++){
829	>	strcpy(info[i].ensemble, ensemble);
830
831	<	strcpy( info->mixingRule, globals->getMixingRule() );
832	<	info->usePBC = globals->getPBC();
833	<
834	<
831	>	// get the mixing rule
832	>
833	>	strcpy(info[i].mixingRule, globals->getMixingRule());
834	>	info[i].usePBC = globals->getPBC();
835	>	}
836	>
837		// get the components and calculate the tot_nMol and indvidual n_mol
838	<
838	>
839		the_components = globals->getComponents();
840		components_nmol = new int[n_components];
841
842
843	<	if( !globals->haveNMol() ){
843	>	if (!globals->haveNMol()){
844		// we don't have the total number of molecules, so we assume it is
845		// given in each component
846
847		tot_nmol = 0;
848	<	for( i=0; i<n_components; i++ ){
849	<
850	<	if( !the_components[i]->haveNMol() ){
851	<	// we have a problem
852	<	sprintf( painCave.errMsg,
853	<	"SimSetup Error. No global NMol or component NMol"
854	<	" given. Cannot calculate the number of atoms.\n" );
855	<	painCave.isFatal = 1;
645	<	simError();
848	>	for (i = 0; i < n_components; i++){
849	>	if (!the_components[i]->haveNMol()){
850	>	// we have a problem
851	>	sprintf(painCave.errMsg,
852	>	"SimSetup Error. No global NMol or component NMol given.\n"
853	>	"\tCannot calculate the number of atoms.\n");
854	>	painCave.isFatal = 1;
855	>	simError();
856		}
857
858		tot_nmol += the_components[i]->getNMol();
#	Line 650 | Line 860 | void SimSetup::gatherInfo( void ){
860		}
861		}
862		else{
863	<	sprintf( painCave.errMsg,
864	<	"SimSetup error.\n"
865	<	"\tSorry, the ability to specify total"
866	<	" nMols and then give molfractions in the components\n"
867	<	"\tis not currently supported."
868	<	" Please give nMol in the components.\n" );
863	>	sprintf(painCave.errMsg,
864	>	"SimSetup error.\n"
865	>	"\tSorry, the ability to specify total"
866	>	" nMols and then give molfractions in the components\n"
867	>	"\tis not currently supported."
868	>	" Please give nMol in the components.\n");
869		painCave.isFatal = 1;
870		simError();
871		}
872
873	<	// set the status, sample, and thermal kick times
874	<
875	<	if( globals->haveSampleTime() ){
876	<	info->sampleTime = globals->getSampleTime();
877	<	info->statusTime = info->sampleTime;
878	<	info->thermalTime = info->sampleTime;
879	<	}
880	<	else{
881	<	info->sampleTime = globals->getRunTime();
672	<	info->statusTime = info->sampleTime;
673	<	info->thermalTime = info->sampleTime;
873	>	//check whether sample time, status time, thermal time and reset time are divisble by dt
874	>	if (globals->haveSampleTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
875	>	sprintf(painCave.errMsg,
876	>	"Sample time is not divisible by dt.\n"
877	>	"\tThis will result in samples that are not uniformly\n"
878	>	"\tdistributed in time.  If this is a problem, change\n"
879	>	"\tyour sampleTime variable.\n");
880	>	painCave.isFatal = 0;
881	>	simError();
882		}
883
884	<	if( globals->haveStatusTime() ){
885	<	info->statusTime = globals->getStatusTime();
884	>	if (globals->haveStatusTime() && !isDivisible(globals->getStatusTime(), globals->getDt())){
885	>	sprintf(painCave.errMsg,
886	>	"Status time is not divisible by dt.\n"
887	>	"\tThis will result in status reports that are not uniformly\n"
888	>	"\tdistributed in time.  If this is a problem, change \n"
889	>	"\tyour statusTime variable.\n");
890	>	painCave.isFatal = 0;
891	>	simError();
892		}
893
894	<	if( globals->haveThermalTime() ){
895	<	info->thermalTime = globals->getThermalTime();
896	<	}
894	>	if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
895	>	sprintf(painCave.errMsg,
896	>	"Thermal time is not divisible by dt.\n"
897	>	"\tThis will result in thermalizations that are not uniformly\n"
898	>	"\tdistributed in time.  If this is a problem, change \n"
899	>	"\tyour thermalTime variable.\n");
900	>	painCave.isFatal = 0;
901	>	simError();
902	>	}
903
904	<	// check for the temperature set flag
904	>	if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
905	>	sprintf(painCave.errMsg,
906	>	"Reset time is not divisible by dt.\n"
907	>	"\tThis will result in integrator resets that are not uniformly\n"
908	>	"\tdistributed in time.  If this is a problem, change\n"
909	>	"\tyour resetTime variable.\n");
910	>	painCave.isFatal = 0;
911	>	simError();
912	>	}
913
914	<	if( globals->haveTempSet() ) info->setTemp = globals->getTempSet();
914	>	// set the status, sample, and thermal kick times
915
916	<	// get some of the tricky things that may still be in the globals
916	>	for (i = 0; i < nInfo; i++){
917	>	if (globals->haveSampleTime()){
918	>	info[i].sampleTime = globals->getSampleTime();
919	>	info[i].statusTime = info[i].sampleTime;
920	>	}
921	>	else{
922	>	info[i].sampleTime = globals->getRunTime();
923	>	info[i].statusTime = info[i].sampleTime;
924	>	}
925
926	<	double boxVector[3];
927	<	if( globals->haveBox() ){
692	<	boxVector[0] = globals->getBox();
693	<	boxVector[1] = globals->getBox();
694	<	boxVector[2] = globals->getBox();
695	<
696	<	info->setBox( boxVector );
697	<	}
698	<	else if( globals->haveDensity() ){
699	<
700	<	double vol;
701	<	vol = (double)tot_nmol / globals->getDensity();
702	<	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
703	<	boxVector[1] = boxVector[0];
704	<	boxVector[2] = boxVector[0];
705	<
706	<	info->setBox( boxVector );
707	<	}
708	<	else{
709	<	if( !globals->haveBoxX() ){
710	<	sprintf( painCave.errMsg,
711	<	"SimSetup error, no periodic BoxX size given.\n" );
712	<	painCave.isFatal = 1;
713	<	simError();
926	>	if (globals->haveStatusTime()){
927	>	info[i].statusTime = globals->getStatusTime();
928		}
715	–	boxVector[0] = globals->getBoxX();
929
930	<	if( !globals->haveBoxY() ){
931	<	sprintf( painCave.errMsg,
932	<	"SimSetup error, no periodic BoxY size given.\n" );
933	<	painCave.isFatal = 1;
721	<	simError();
930	>	if (globals->haveThermalTime()){
931	>	info[i].thermalTime = globals->getThermalTime();
932	>	} else {
933	>	info[i].thermalTime = globals->getRunTime();
934		}
723	–	boxVector[1] = globals->getBoxY();
935
936	<	if( !globals->haveBoxZ() ){
937	<	sprintf( painCave.errMsg,
938	<	"SimSetup error, no periodic BoxZ size given.\n" );
939	<	painCave.isFatal = 1;
729	<	simError();
936	>	info[i].resetIntegrator = 0;
937	>	if( globals->haveResetTime() ){
938	>	info[i].resetTime = globals->getResetTime();
939	>	info[i].resetIntegrator = 1;
940		}
731	–	boxVector[2] = globals->getBoxZ();
941
942	<	info->setBox( boxVector );
942	>	// check for the temperature set flag
943	>
944	>	if (globals->haveTempSet())
945	>	info[i].setTemp = globals->getTempSet();
946	>
947	>	// check for the extended State init
948	>
949	>	info[i].useInitXSstate = globals->getUseInitXSstate();
950	>	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
951	>
952	>	// check for thermodynamic integration
953	>	if (globals->getUseThermInt()) {
954	>	if (globals->haveThermIntLambda() && globals->haveThermIntK()) {
955	>	info[i].useThermInt = globals->getUseThermInt();
956	>	info[i].thermIntLambda = globals->getThermIntLambda();
957	>	info[i].thermIntK = globals->getThermIntK();
958	>
959	>	Restraints *myRestraint = new Restraints(tot_nmol, info[i].thermIntLambda, info[i].thermIntK);
960	>	info[i].restraint = myRestraint;
961	>	}
962	>	else {
963	>	sprintf(painCave.errMsg,
964	>	"SimSetup Error:\n"
965	>	"\tKeyword useThermInt was set to 'true' but\n"
966	>	"\tthermodynamicIntegrationLambda (and/or\n"
967	>	"\tthermodynamicIntegrationK) was not specified.\n"
968	>	"\tPlease provide a lambda value and k value in your .bass file.\n");
969	>	painCave.isFatal = 1;
970	>	simError();
971	>	}
972	>	}
973	>	else if(globals->haveThermIntLambda() || globals->haveThermIntK()){
974	>	sprintf(painCave.errMsg,
975	>	"SimSetup Warning: If you want to use Thermodynamic\n"
976	>	"\tIntegration, set useThermInt to 'true' in your .bass file.\n"
977	>	"\tThe useThermInt keyword is 'false' by default, so your\n"
978	>	"\tlambda and/or k values are being ignored.\n");
979	>	painCave.isFatal = 0;
980	>	simError();
981	>	}
982		}
983	+
984	+	//setup seed for random number generator
985	+	int seedValue;
986
987	+	if (globals->haveSeed()){
988	+	seedValue = globals->getSeed();
989
990	+	if(seedValue / 1E9 == 0){
991	+	sprintf(painCave.errMsg,
992	+	"Seed for sprng library should contain at least 9 digits\n"
993	+	"OOPSE will generate a seed for user\n");
994	+	painCave.isFatal = 0;
995	+	simError();
996	+
997	+	//using seed generated by system instead of invalid seed set by user
998	+	#ifndef IS_MPI
999	+	seedValue = make_sprng_seed();
1000	+	#else
1001	+	if (worldRank == 0){
1002	+	seedValue = make_sprng_seed();
1003	+	}
1004	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
1005	+	#endif
1006	+	}
1007	+	}//end of if branch of globals->haveSeed()
1008	+	else{
1009
1010	+	#ifndef IS_MPI
1011	+	seedValue = make_sprng_seed();
1012	+	#else
1013	+	if (worldRank == 0){
1014	+	seedValue = make_sprng_seed();
1015	+	}
1016	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
1017	+	#endif
1018	+	}//end of globals->haveSeed()
1019	+
1020	+	for (int i = 0; i < nInfo; i++){
1021	+	info[i].setSeed(seedValue);
1022	+	}
1023	+
1024		#ifdef IS_MPI
1025	<	strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" );
1025	>	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
1026		MPIcheckPoint();
1027		#endif // is_mpi
742	–
1028		}
1029
1030
1031	<	void SimSetup::finalInfoCheck( void ){
1031	>	void SimSetup::finalInfoCheck(void){
1032		int index;
1033		int usesDipoles;
1034	<
1034	>	int usesCharges;
1035	>	int i;
1036
1037	<	// check electrostatic parameters
1038	<
1039	<	index = 0;
1040	<	usesDipoles = 0;
1041	<	while( (index < info->n_atoms) && !usesDipoles ){
1042	<	usesDipoles = ((info->atoms)[index])->hasDipole();
1043	<	index++;
1044	<	}
1045	<
1037	>	for (i = 0; i < nInfo; i++){
1038	>	// check electrostatic parameters
1039	>
1040	>	index = 0;
1041	>	usesDipoles = 0;
1042	>	while ((index < info[i].n_atoms) && !usesDipoles){
1043	>	usesDipoles = (info[i].atoms[index])->hasDipole();
1044	>	index++;
1045	>	}
1046	>	index = 0;
1047	>	usesCharges = 0;
1048	>	while ((index < info[i].n_atoms) && !usesCharges){
1049	>	usesCharges= (info[i].atoms[index])->hasCharge();
1050	>	index++;
1051	>	}
1052		#ifdef IS_MPI
1053	<	int myUse = usesDipoles;
1054	<	MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD );
1053	>	int myUse = usesDipoles;
1054	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
1055		#endif //is_mpi
1056
1057	<	double theEcr, theEst;
1057	>	double theRcut, theRsw;
1058
1059	<	if (globals->getUseRF() ) {
1060	<	info->useReactionField = 1;
769	<
770	<	if( !globals->haveECR() ){
771	<	sprintf( painCave.errMsg,
772	<	"SimSetup Warning: using default value of 1/2 the smallest "
773	<	"box length for the electrostaticCutoffRadius.\n"
774	<	"I hope you have a very fast processor!\n");
775	<	painCave.isFatal = 0;
776	<	simError();
777	<	double smallest;
778	<	smallest = info->boxL[0];
779	<	if (info->boxL[1] <= smallest) smallest = info->boxL[1];
780	<	if (info->boxL[2] <= smallest) smallest = info->boxL[2];
781	<	theEcr = 0.5 * smallest;
782	<	} else {
783	<	theEcr = globals->getECR();
784	<	}
1059	>	if (globals->haveRcut()) {
1060	>	theRcut = globals->getRcut();
1061
1062	<	if( !globals->haveEST() ){
1063	<	sprintf( painCave.errMsg,
1064	<	"SimSetup Warning: using default value of 0.05 * the "
1065	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
1066	<	);
1067	<	painCave.isFatal = 0;
1068	<	simError();
793	<	theEst = 0.05 * theEcr;
1062	>	if (globals->haveRsw())
1063	>	theRsw = globals->getRsw();
1064	>	else
1065	>	theRsw = theRcut;
1066	>
1067	>	info[i].setDefaultRcut(theRcut, theRsw);
1068	>
1069		} else {
1070	<	theEst= globals->getEST();
1071	<	}
1070	>
1071	>	the_ff->calcRcut();
1072	>	theRcut = info[i].getRcut();
1073
1074	<	info->setEcr( theEcr, theEst );
1075	<
1076	<	if(!globals->haveDielectric() ){
1077	<	sprintf( painCave.errMsg,
1078	<	"SimSetup Error: You are trying to use Reaction Field without"
1079	<	"setting a dielectric constant!\n"
804	<	);
805	<	painCave.isFatal = 1;
806	<	simError();
1074	>	if (globals->haveRsw())
1075	>	theRsw = globals->getRsw();
1076	>	else
1077	>	theRsw = theRcut;
1078	>
1079	>	info[i].setDefaultRcut(theRcut, theRsw);
1080		}
1081	<	info->dielectric = globals->getDielectric();
1082	<	}
1083	<	else {
811	<	if (usesDipoles) {
1081	>
1082	>	if (globals->getUseRF()){
1083	>	info[i].useReactionField = 1;
1084
1085	<	if( !globals->haveECR() ){
1086	<	sprintf( painCave.errMsg,
1087	<	"SimSetup Warning: using default value of 1/2 the smallest "
1088	<	"box length for the electrostaticCutoffRadius.\n"
1089	<	"I hope you have a very fast processor!\n");
1090	<	painCave.isFatal = 0;
1091	<	simError();
1092	<	double smallest;
821	<	smallest = info->boxL[0];
822	<	if (info->boxL[1] <= smallest) smallest = info->boxL[1];
823	<	if (info->boxL[2] <= smallest) smallest = info->boxL[2];
824	<	theEcr = 0.5 * smallest;
825	<	} else {
826	<	theEcr = globals->getECR();
1085	>	if (!globals->haveRcut()){
1086	>	sprintf(painCave.errMsg,
1087	>	"SimSetup Warning: No value was set for the cutoffRadius.\n"
1088	>	"\tOOPSE will use a default value of 15.0 angstroms"
1089	>	"\tfor the cutoffRadius.\n");
1090	>	painCave.isFatal = 0;
1091	>	simError();
1092	>	theRcut = 15.0;
1093		}
1094	<
1095	<	if( !globals->haveEST() ){
830	<	sprintf( painCave.errMsg,
831	<	"SimSetup Warning: using default value of 0.05 * the "
832	<	"electrostaticCutoffRadius for the "
833	<	"electrostaticSkinThickness\n"
834	<	);
835	<	painCave.isFatal = 0;
836	<	simError();
837	<	theEst = 0.05 * theEcr;
838	<	} else {
839	<	theEst= globals->getEST();
1094	>	else{
1095	>	theRcut = globals->getRcut();
1096		}
1097
1098	<	info->setEcr( theEcr, theEst );
1098	>	if (!globals->haveRsw()){
1099	>	sprintf(painCave.errMsg,
1100	>	"SimSetup Warning: No value was set for switchingRadius.\n"
1101	>	"\tOOPSE will use a default value of\n"
1102	>	"\t0.95 * cutoffRadius for the switchingRadius\n");
1103	>	painCave.isFatal = 0;
1104	>	simError();
1105	>	theRsw = 0.95 * theRcut;
1106	>	}
1107	>	else{
1108	>	theRsw = globals->getRsw();
1109	>	}
1110	>
1111	>	info[i].setDefaultRcut(theRcut, theRsw);
1112	>
1113	>	if (!globals->haveDielectric()){
1114	>	sprintf(painCave.errMsg,
1115	>	"SimSetup Error: No Dielectric constant was set.\n"
1116	>	"\tYou are trying to use Reaction Field without"
1117	>	"\tsetting a dielectric constant!\n");
1118	>	painCave.isFatal = 1;
1119	>	simError();
1120	>	}
1121	>	info[i].dielectric = globals->getDielectric();
1122		}
1123	<	}
1123	>	else{
1124	>	if (usesDipoles || usesCharges){
1125
1126	+	if (!globals->haveRcut()){
1127	+	sprintf(painCave.errMsg,
1128	+	"SimSetup Warning: No value was set for the cutoffRadius.\n"
1129	+	"\tOOPSE will use a default value of 15.0 angstroms"
1130	+	"\tfor the cutoffRadius.\n");
1131	+	painCave.isFatal = 0;
1132	+	simError();
1133	+	theRcut = 15.0;
1134	+	}
1135	+	else{
1136	+	theRcut = globals->getRcut();
1137	+	}
1138	+
1139	+	if (!globals->haveRsw()){
1140	+	sprintf(painCave.errMsg,
1141	+	"SimSetup Warning: No value was set for switchingRadius.\n"
1142	+	"\tOOPSE will use a default value of\n"
1143	+	"\t0.95 * cutoffRadius for the switchingRadius\n");
1144	+	painCave.isFatal = 0;
1145	+	simError();
1146	+	theRsw = 0.95 * theRcut;
1147	+	}
1148	+	else{
1149	+	theRsw = globals->getRsw();
1150	+	}
1151	+
1152	+	info[i].setDefaultRcut(theRcut, theRsw);
1153	+
1154	+	}
1155	+	}
1156	+	}
1157		#ifdef IS_MPI
1158	<	strcpy( checkPointMsg, "post processing checks out" );
1158	>	strcpy(checkPointMsg, "post processing checks out");
1159		MPIcheckPoint();
1160		#endif // is_mpi
1161
1162	+	// clean up the forcefield
1163	+	the_ff->cleanMe();
1164		}
1165	+
1166	+	void SimSetup::initSystemCoords(void){
1167	+	int i;
1168
1169	<	void SimSetup::initSystemCoords( void ){
1169	>	char* inName;
1170
1171	<	if( globals->haveInitialConfig() ){
1172	<
1173	<	InitializeFromFile* fileInit;
1171	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
1172	>
1173	>	for (i = 0; i < info[0].n_atoms; i++)
1174	>	info[0].atoms[i]->setCoords();
1175	>
1176	>	if (globals->haveInitialConfig()){
1177	>	InitializeFromFile* fileInit;
1178		#ifdef IS_MPI // is_mpi
1179	<	if( worldRank == 0 ){
1179	>	if (worldRank == 0){
1180		#endif //is_mpi
1181	<	fileInit = new InitializeFromFile( globals->getInitialConfig() );
1181	>	inName = globals->getInitialConfig();
1182	>	fileInit = new InitializeFromFile(inName);
1183		#ifdef IS_MPI
1184	<	}else fileInit = new InitializeFromFile( NULL );
1184	>	}
1185	>	else
1186	>	fileInit = new InitializeFromFile(NULL);
1187		#endif
1188	<	fileInit->read_xyz( info ); // default velocities on
1188	>	fileInit->readInit(info); // default velocities on
1189
1190	<	delete fileInit;
1191	<	}
1192	<	else{
1193	<
1194	<	#ifdef IS_MPI
1195	<
1196	<	// no init from bass
1197	<
1198	<	sprintf( painCave.errMsg,
1199	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
1200	<	painCave.isFatal;
1201	<	simError();
879	<
880	<	#else
881	<
882	<	initFromBass();
883	<
884	<
885	<	#endif
886	<	}
1190	>	delete fileInit;
1191	>	}
1192	>	else{
1193	>
1194	>	// no init from bass
1195	>
1196	>	sprintf(painCave.errMsg,
1197	>	"Cannot intialize a simulation without an initial configuration file.\n");
1198	>	painCave.isFatal = 1;;
1199	>	simError();
1200	>
1201	>	}
1202
1203		#ifdef IS_MPI
1204	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
1204	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
1205		MPIcheckPoint();
1206		#endif // is_mpi
892	–
1207		}
1208
1209
1210	<	void SimSetup::makeOutNames( void ){
1210	>	void SimSetup::makeOutNames(void){
1211	>	int k;
1212
1213	+
1214	+	for (k = 0; k < nInfo; k++){
1215		#ifdef IS_MPI
1216	<	if( worldRank == 0 ){
1216	>	if (worldRank == 0){
1217		#endif // is_mpi
1218	<
1219	<	if( globals->haveFinalConfig() ){
1220	<	strcpy( info->finalName, globals->getFinalConfig() );
1221	<	}
1222	<	else{
1223	<	strcpy( info->finalName, inFileName );
1218	>
1219	>	if (globals->haveFinalConfig()){
1220	>	strcpy(info[k].finalName, globals->getFinalConfig());
1221	>	}
1222	>	else{
1223	>	strcpy(info[k].finalName, inFileName);
1224	>	char* endTest;
1225	>	int nameLength = strlen(info[k].finalName);
1226	>	endTest = &(info[k].finalName[nameLength - 5]);
1227	>	if (!strcmp(endTest, ".bass")){
1228	>	strcpy(endTest, ".eor");
1229	>	}
1230	>	else if (!strcmp(endTest, ".BASS")){
1231	>	strcpy(endTest, ".eor");
1232	>	}
1233	>	else{
1234	>	endTest = &(info[k].finalName[nameLength - 4]);
1235	>	if (!strcmp(endTest, ".bss")){
1236	>	strcpy(endTest, ".eor");
1237	>	}
1238	>	else if (!strcmp(endTest, ".mdl")){
1239	>	strcpy(endTest, ".eor");
1240	>	}
1241	>	else{
1242	>	strcat(info[k].finalName, ".eor");
1243	>	}
1244	>	}
1245	>	}
1246	>
1247	>	// make the sample and status out names
1248	>
1249	>	strcpy(info[k].sampleName, inFileName);
1250		char* endTest;
1251	<	int nameLength = strlen( info->finalName );
1252	<	endTest = &(info->finalName[nameLength - 5]);
1253	<	if( !strcmp( endTest, ".bass" ) ){
1254	<	strcpy( endTest, ".eor" );
1251	>	int nameLength = strlen(info[k].sampleName);
1252	>	endTest = &(info[k].sampleName[nameLength - 5]);
1253	>	if (!strcmp(endTest, ".bass")){
1254	>	strcpy(endTest, ".dump");
1255		}
1256	<	else if( !strcmp( endTest, ".BASS" ) ){
1257	<	strcpy( endTest, ".eor" );
1256	>	else if (!strcmp(endTest, ".BASS")){
1257	>	strcpy(endTest, ".dump");
1258		}
1259		else{
1260	<	endTest = &(info->finalName[nameLength - 4]);
1261	<	if( !strcmp( endTest, ".bss" ) ){
1262	<	strcpy( endTest, ".eor" );
1263	<	}
1264	<	else if( !strcmp( endTest, ".mdl" ) ){
1265	<	strcpy( endTest, ".eor" );
1266	<	}
1267	<	else{
1268	<	strcat( info->finalName, ".eor" );
1269	<	}
1260	>	endTest = &(info[k].sampleName[nameLength - 4]);
1261	>	if (!strcmp(endTest, ".bss")){
1262	>	strcpy(endTest, ".dump");
1263	>	}
1264	>	else if (!strcmp(endTest, ".mdl")){
1265	>	strcpy(endTest, ".dump");
1266	>	}
1267	>	else{
1268	>	strcat(info[k].sampleName, ".dump");
1269	>	}
1270		}
1271	<	}
1272	<
1273	<	// make the sample and status out names
1274	<
1275	<	strcpy( info->sampleName, inFileName );
1276	<	char* endTest;
934	<	int nameLength = strlen( info->sampleName );
935	<	endTest = &(info->sampleName[nameLength - 5]);
936	<	if( !strcmp( endTest, ".bass" ) ){
937	<	strcpy( endTest, ".dump" );
938	<	}
939	<	else if( !strcmp( endTest, ".BASS" ) ){
940	<	strcpy( endTest, ".dump" );
941	<	}
942	<	else{
943	<	endTest = &(info->sampleName[nameLength - 4]);
944	<	if( !strcmp( endTest, ".bss" ) ){
945	<	strcpy( endTest, ".dump" );
1271	>
1272	>	strcpy(info[k].statusName, inFileName);
1273	>	nameLength = strlen(info[k].statusName);
1274	>	endTest = &(info[k].statusName[nameLength - 5]);
1275	>	if (!strcmp(endTest, ".bass")){
1276	>	strcpy(endTest, ".stat");
1277		}
1278	<	else if( !strcmp( endTest, ".mdl" ) ){
1279	<	strcpy( endTest, ".dump" );
1278	>	else if (!strcmp(endTest, ".BASS")){
1279	>	strcpy(endTest, ".stat");
1280		}
1281		else{
1282	<	strcat( info->sampleName, ".dump" );
1282	>	endTest = &(info[k].statusName[nameLength - 4]);
1283	>	if (!strcmp(endTest, ".bss")){
1284	>	strcpy(endTest, ".stat");
1285	>	}
1286	>	else if (!strcmp(endTest, ".mdl")){
1287	>	strcpy(endTest, ".stat");
1288	>	}
1289	>	else{
1290	>	strcat(info[k].statusName, ".stat");
1291	>	}
1292		}
1293	<	}
1294	<
1295	<	strcpy( info->statusName, inFileName );
1296	<	nameLength = strlen( info->statusName );
1297	<	endTest = &(info->statusName[nameLength - 5]);
1298	<	if( !strcmp( endTest, ".bass" ) ){
959	<	strcpy( endTest, ".stat" );
960	<	}
961	<	else if( !strcmp( endTest, ".BASS" ) ){
962	<	strcpy( endTest, ".stat" );
963	<	}
964	<	else{
965	<	endTest = &(info->statusName[nameLength - 4]);
966	<	if( !strcmp( endTest, ".bss" ) ){
967	<	strcpy( endTest, ".stat" );
1293	>
1294	>	strcpy(info[k].rawPotName, inFileName);
1295	>	nameLength = strlen(info[k].rawPotName);
1296	>	endTest = &(info[k].rawPotName[nameLength - 5]);
1297	>	if (!strcmp(endTest, ".bass")){
1298	>	strcpy(endTest, ".raw");
1299		}
1300	<	else if( !strcmp( endTest, ".mdl" ) ){
1301	<	strcpy( endTest, ".stat" );
1300	>	else if (!strcmp(endTest, ".BASS")){
1301	>	strcpy(endTest, ".raw");
1302		}
1303		else{
1304	<	strcat( info->statusName, ".stat" );
1304	>	endTest = &(info[k].rawPotName[nameLength - 4]);
1305	>	if (!strcmp(endTest, ".bss")){
1306	>	strcpy(endTest, ".raw");
1307	>	}
1308	>	else if (!strcmp(endTest, ".mdl")){
1309	>	strcpy(endTest, ".raw");
1310	>	}
1311	>	else{
1312	>	strcat(info[k].rawPotName, ".raw");
1313	>	}
1314		}
1315	<	}
976	<
1315	>
1316		#ifdef IS_MPI
978	–	}
979	–	#endif // is_mpi
1317
1318	+	}
1319	+	#endif // is_mpi
1320	+	}
1321		}
1322
1323
1324	<	void SimSetup::sysObjectsCreation( void ){
1324	>	void SimSetup::sysObjectsCreation(void){
1325	>	int i, k;
1326
986	–	int i;
987	–
1327		// create the forceField
1328
1329		createFF();
#	Line 999 | Line 1338 | void SimSetup::sysObjectsCreation( void ){
1338
1339		#ifdef IS_MPI
1340		// divide the molecules among the processors
1341	<
1341	>
1342		mpiMolDivide();
1343		#endif //is_mpi
1344	<
1344	>
1345		// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1346	<
1346	>
1347		makeSysArrays();
1348
1349		// make and initialize the molecules (all but atomic coordinates)
1350	<
1350	>
1351		makeMolecules();
1013	–	info->identArray = new int[info->n_atoms];
1014	–	for(i=0; i<info->n_atoms; i++){
1015	–	info->identArray[i] = the_atoms[i]->getIdent();
1016	–	}
1017	–
1352
1353	<
1353	>	for (k = 0; k < nInfo; k++){
1354	>	info[k].identArray = new int[info[k].n_atoms];
1355	>	for (i = 0; i < info[k].n_atoms; i++){
1356	>	info[k].identArray[i] = info[k].atoms[i]->getIdent();
1357	>	}
1358	>	}
1359		}
1360
1361
1362	<	void SimSetup::createFF( void ){
1362	>	void SimSetup::createFF(void){
1363	>	switch (ffCase){
1364	>	case FF_DUFF:
1365	>	the_ff = new DUFF();
1366	>	break;
1367
1368	<	switch( ffCase ){
1368	>	case FF_LJ:
1369	>	the_ff = new LJFF();
1370	>	break;
1371
1372	<	case FF_DUFF:
1373	<	the_ff = new DUFF();
1374	<	break;
1372	>	case FF_EAM:
1373	>	the_ff = new EAM_FF();
1374	>	break;
1375
1376	<	case FF_LJ:
1377	<	the_ff = new LJFF();
1378	<	break;
1376	>	case FF_H2O:
1377	>	the_ff = new WATER();
1378	>	break;
1379
1380	<	default:
1381	<	sprintf( painCave.errMsg,
1382	<	"SimSetup Error. Unrecognized force field in case statement.\n");
1383	<	painCave.isFatal = 1;
1384	<	simError();
1380	>	default:
1381	>	sprintf(painCave.errMsg,
1382	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1383	>	painCave.isFatal = 1;
1384	>	simError();
1385		}
1386
1387		#ifdef IS_MPI
1388	<	strcpy( checkPointMsg, "ForceField creation successful" );
1388	>	strcpy(checkPointMsg, "ForceField creation successful");
1389		MPIcheckPoint();
1390		#endif // is_mpi
1046	–
1391		}
1392
1393
1394	<	void SimSetup::compList( void ){
1051	<
1394	>	void SimSetup::compList(void){
1395		int i;
1396	+	char* id;
1397	+	LinkedMolStamp* headStamp = new LinkedMolStamp();
1398	+	LinkedMolStamp* currentStamp = NULL;
1399	+	comp_stamps = new MoleculeStamp * [n_components];
1400	+	bool haveCutoffGroups;
1401
1402	<	comp_stamps = new MoleculeStamp*[n_components];
1403	<
1402	>	haveCutoffGroups = false;
1403	>
1404		// make an array of molecule stamps that match the components used.
1405		// also extract the used stamps out into a separate linked list
1406
1407	<	info->nComponents = n_components;
1408	<	info->componentsNmol = components_nmol;
1409	<	info->compStamps = comp_stamps;
1410	<	info->headStamp = new LinkedMolStamp();
1411	<
1412	<	char* id;
1065	<	LinkedMolStamp* headStamp = info->headStamp;
1066	<	LinkedMolStamp* currentStamp = NULL;
1067	<	for( i=0; i<n_components; i++ ){
1407	>	for (i = 0; i < nInfo; i++){
1408	>	info[i].nComponents = n_components;
1409	>	info[i].componentsNmol = components_nmol;
1410	>	info[i].compStamps = comp_stamps;
1411	>	info[i].headStamp = headStamp;
1412	>	}
1413
1414	+
1415	+	for (i = 0; i < n_components; i++){
1416		id = the_components[i]->getType();
1417		comp_stamps[i] = NULL;
1418	<
1418	>
1419		// check to make sure the component isn't already in the list
1420
1421	<	comp_stamps[i] = headStamp->match( id );
1422	<	if( comp_stamps[i] == NULL ){
1076	<
1421	>	comp_stamps[i] = headStamp->match(id);
1422	>	if (comp_stamps[i] == NULL){
1423		// extract the component from the list;
1424	<
1425	<	currentStamp = stamps->extractMolStamp( id );
1426	<	if( currentStamp == NULL ){
1427	<	sprintf( painCave.errMsg,
1428	<	"SimSetup error: Component \"%s\" was not found in the "
1429	<	"list of declared molecules\n",
1430	<	id );
1431	<	painCave.isFatal = 1;
1432	<	simError();
1424	>
1425	>	currentStamp = stamps->extractMolStamp(id);
1426	>	if (currentStamp == NULL){
1427	>	sprintf(painCave.errMsg,
1428	>	"SimSetup error: Component \"%s\" was not found in the "
1429	>	"list of declared molecules\n",
1430	>	id);
1431	>	painCave.isFatal = 1;
1432	>	simError();
1433		}
1434	<
1435	<	headStamp->add( currentStamp );
1436	<	comp_stamps[i] = headStamp->match( id );
1434	>
1435	>	headStamp->add(currentStamp);
1436	>	comp_stamps[i] = headStamp->match(id);
1437		}
1438	+
1439	+	if(comp_stamps[i]->getNCutoffGroups() > 0)
1440	+	haveCutoffGroups = true;
1441		}
1442	+
1443	+	for (i = 0; i < nInfo; i++)
1444	+	info[i].haveCutoffGroups = haveCutoffGroups;
1445
1446		#ifdef IS_MPI
1447	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
1447	>	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1448		MPIcheckPoint();
1449		#endif // is_mpi
1098	–
1099	–
1450		}
1451
1452	<	void SimSetup::calcSysValues( void ){
1453	<	int i, j, k;
1452	>	void SimSetup::calcSysValues(void){
1453	>	int i;
1454
1455	+	int* molMembershipArray;
1456
1457		tot_atoms = 0;
1458		tot_bonds = 0;
1459		tot_bends = 0;
1460		tot_torsions = 0;
1461	<	for( i=0; i<n_components; i++ ){
1462	<
1463	<	tot_atoms +=    components_nmol[i] * comp_stamps[i]->getNAtoms();
1464	<	tot_bonds +=    components_nmol[i] * comp_stamps[i]->getNBonds();
1465	<	tot_bends +=    components_nmol[i] * comp_stamps[i]->getNBends();
1461	>	tot_rigid = 0;
1462	>	for (i = 0; i < n_components; i++){
1463	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1464	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1465	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1466		tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1467	+	tot_rigid += components_nmol[i] * comp_stamps[i]->getNRigidBodies();
1468		}
1469	<
1469	>
1470		tot_SRI = tot_bonds + tot_bends + tot_torsions;
1471	+	molMembershipArray = new int[tot_atoms];
1472
1473	<	info->n_atoms = tot_atoms;
1474	<	info->n_bonds = tot_bonds;
1475	<	info->n_bends = tot_bends;
1476	<	info->n_torsions = tot_torsions;
1477	<	info->n_SRI = tot_SRI;
1478	<	info->n_mol = tot_nmol;
1479	<
1480	<	info->molMembershipArray = new int[tot_atoms];
1473	>	for (i = 0; i < nInfo; i++){
1474	>	info[i].n_atoms = tot_atoms;
1475	>	info[i].n_bonds = tot_bonds;
1476	>	info[i].n_bends = tot_bends;
1477	>	info[i].n_torsions = tot_torsions;
1478	>	info[i].n_SRI = tot_SRI;
1479	>	info[i].n_mol = tot_nmol;
1480	>
1481	>	info[i].molMembershipArray = molMembershipArray;
1482	>	}
1483		}
1484
1130	–
1485		#ifdef IS_MPI
1486
1487	<	void SimSetup::mpiMolDivide( void ){
1134	<
1487	>	void SimSetup::mpiMolDivide(void){
1488		int i, j, k;
1489		int localMol, allMol;
1490		int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1491	+	int local_rigid;
1492	+	vector<int> globalMolIndex;
1493
1494	<	mpiSim = new mpiSimulation( info );
1140	<
1141	<	globalIndex = mpiSim->divideLabor();
1494	>	mpiSim = new mpiSimulation(info);
1495
1496	+	mpiSim->divideLabor();
1497	+	globalAtomIndex = mpiSim->getGlobalAtomIndex();
1498	+	//globalMolIndex = mpiSim->getGlobalMolIndex();
1499	+
1500		// set up the local variables
1501	<
1501	>
1502		mol2proc = mpiSim->getMolToProcMap();
1503		molCompType = mpiSim->getMolComponentType();
1504	<
1504	>
1505		allMol = 0;
1506		localMol = 0;
1507		local_atoms = 0;
1508		local_bonds = 0;
1509		local_bends = 0;
1510		local_torsions = 0;
1511	<	globalAtomIndex = 0;
1511	>	local_rigid = 0;
1512	>	globalAtomCounter = 0;
1513
1514	<
1515	<	for( i=0; i<n_components; i++ ){
1516	<
1517	<	for( j=0; j<components_nmol[i]; j++ ){
1518	<
1519	<	if( mol2proc[allMol] == worldRank ){
1520	<
1521	<	local_atoms +=    comp_stamps[i]->getNAtoms();
1522	<	local_bonds +=    comp_stamps[i]->getNBonds();
1165	<	local_bends +=    comp_stamps[i]->getNBends();
1166	<	local_torsions += comp_stamps[i]->getNTorsions();
1167	<	localMol++;
1514	>	for (i = 0; i < n_components; i++){
1515	>	for (j = 0; j < components_nmol[i]; j++){
1516	>	if (mol2proc[allMol] == worldRank){
1517	>	local_atoms += comp_stamps[i]->getNAtoms();
1518	>	local_bonds += comp_stamps[i]->getNBonds();
1519	>	local_bends += comp_stamps[i]->getNBends();
1520	>	local_torsions += comp_stamps[i]->getNTorsions();
1521	>	local_rigid += comp_stamps[i]->getNRigidBodies();
1522	>	localMol++;
1523		}
1524	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1525	<	info->molMembershipArray[globalAtomIndex] = allMol;
1526	<	globalAtomIndex++;
1524	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1525	>	info[0].molMembershipArray[globalAtomCounter] = allMol;
1526	>	globalAtomCounter++;
1527		}
1528
1529	<	allMol++;
1529	>	allMol++;
1530		}
1531		}
1532		local_SRI = local_bonds + local_bends + local_torsions;
1533	+
1534	+	info[0].n_atoms = mpiSim->getLocalNatoms();
1535
1536	<	info->n_atoms = mpiSim->getMyNlocal();
1537	<
1538	<	if( local_atoms != info->n_atoms ){
1539	<	sprintf( painCave.errMsg,
1540	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1541	<	" localAtom (%d) are not equal.\n",
1185	<	info->n_atoms,
1186	<	local_atoms );
1536	>
1537	>	if (local_atoms != info[0].n_atoms){
1538	>	sprintf(painCave.errMsg,
1539	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1540	>	"\tlocalAtom (%d) are not equal.\n",
1541	>	info[0].n_atoms, local_atoms);
1542		painCave.isFatal = 1;
1543		simError();
1544		}
1545
1546	<	info->n_bonds = local_bonds;
1547	<	info->n_bends = local_bends;
1548	<	info->n_torsions = local_torsions;
1549	<	info->n_SRI = local_SRI;
1550	<	info->n_mol = localMol;
1546	>	info[0].n_bonds = local_bonds;
1547	>	info[0].n_bends = local_bends;
1548	>	info[0].n_torsions = local_torsions;
1549	>	info[0].n_SRI = local_SRI;
1550	>	info[0].n_mol = localMol;
1551
1552	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
1552	>	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1553		MPIcheckPoint();
1554		}
1555	<
1555	>
1556		#endif // is_mpi
1557
1558
1559	<	void SimSetup::makeSysArrays( void ){
1560	<	int i, j, k;
1559	>	void SimSetup::makeSysArrays(void){
1560	>
1561	>	#ifndef IS_MPI
1562	>	int k, j;
1563	>	#endif // is_mpi
1564	>	int i, l;
1565
1566	+	Atom** the_atoms;
1567	+	Molecule* the_molecules;
1568
1569	<	// create the atom and short range interaction arrays
1569	>	for (l = 0; l < nInfo; l++){
1570	>	// create the atom and short range interaction arrays
1571
1572	<	Atom::createArrays(info->n_atoms);
1573	<	the_atoms = new Atom*[info->n_atoms];
1574	<	the_molecules = new Molecule[info->n_mol];
1213	<	int molIndex;
1572	>	the_atoms = new Atom * [info[l].n_atoms];
1573	>	the_molecules = new Molecule[info[l].n_mol];
1574	>	int molIndex;
1575
1576	<	// initialize the molecule's stampID's
1576	>	// initialize the molecule's stampID's
1577
1578		#ifdef IS_MPI
1218	–
1579
1580	<	molIndex = 0;
1581	<	for(i=0; i<mpiSim->getTotNmol(); i++){
1582	<
1583	<	if(mol2proc[i] == worldRank ){
1584	<	the_molecules[molIndex].setStampID( molCompType[i] );
1585	<	the_molecules[molIndex].setMyIndex( molIndex );
1586	<	the_molecules[molIndex].setGlobalIndex( i );
1587	<	molIndex++;
1580	>
1581	>	molIndex = 0;
1582	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1583	>	if (mol2proc[i] == worldRank){
1584	>	the_molecules[molIndex].setStampID(molCompType[i]);
1585	>	the_molecules[molIndex].setMyIndex(molIndex);
1586	>	the_molecules[molIndex].setGlobalIndex(i);
1587	>	molIndex++;
1588	>	}
1589		}
1229	–	}
1590
1591		#else // is_mpi
1592	<
1593	<	molIndex = 0;
1594	<	globalAtomIndex = 0;
1595	<	for(i=0; i<n_components; i++){
1596	<	for(j=0; j<components_nmol[i]; j++ ){
1597	<	the_molecules[molIndex].setStampID( i );
1598	<	the_molecules[molIndex].setMyIndex( molIndex );
1599	<	the_molecules[molIndex].setGlobalIndex( molIndex );
1600	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1601	<	info->molMembershipArray[globalAtomIndex] = molIndex;
1602	<	globalAtomIndex++;
1592	>
1593	>	molIndex = 0;
1594	>	globalAtomCounter = 0;
1595	>	for (i = 0; i < n_components; i++){
1596	>	for (j = 0; j < components_nmol[i]; j++){
1597	>	the_molecules[molIndex].setStampID(i);
1598	>	the_molecules[molIndex].setMyIndex(molIndex);
1599	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1600	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1601	>	info[l].molMembershipArray[globalAtomCounter] = molIndex;
1602	>	globalAtomCounter++;
1603	>	}
1604	>	molIndex++;
1605		}
1244	–	molIndex++;
1606		}
1246	–	}
1247	–
1607
1608	+
1609		#endif // is_mpi
1610
1611	+	info[l].globalExcludes = new int;
1612	+	info[l].globalExcludes[0] = 0;
1613	+
1614	+	// set the arrays into the SimInfo object
1615
1616	<	if( info->n_SRI ){
1616	>	info[l].atoms = the_atoms;
1617	>	info[l].molecules = the_molecules;
1618	>	info[l].nGlobalExcludes = 0;
1619
1620	<	Exclude::createArray(info->n_SRI);
1255	<	the_excludes = new Exclude*[info->n_SRI];
1256	<	for( int ex=0; ex<info->n_SRI; ex++) the_excludes[ex] = new Exclude(ex);
1257	<	info->globalExcludes = new int;
1258	<	info->n_exclude = info->n_SRI;
1620	>	the_ff->setSimInfo(info);
1621		}
1622	<	else{
1261	<
1262	<	Exclude::createArray( 1 );
1263	<	the_excludes = new Exclude*;
1264	<	the_excludes[0] = new Exclude(0);
1265	<	the_excludes[0]->setPair( 0,0 );
1266	<	info->globalExcludes = new int;
1267	<	info->globalExcludes[0] = 0;
1268	<	info->n_exclude = 0;
1269	<	}
1622	>	}
1623
1624	<	// set the arrays into the SimInfo object
1624	>	void SimSetup::makeIntegrator(void){
1625	>	int k;
1626
1627	<	info->atoms = the_atoms;
1628	<	info->molecules = the_molecules;
1629	<	info->nGlobalExcludes = 0;
1630	<	info->excludes = the_excludes;
1627	>	NVE<RealIntegrator>* myNVE = NULL;
1628	>	NVT<RealIntegrator>* myNVT = NULL;
1629	>	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1630	>	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1631	>	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1632	>
1633	>	for (k = 0; k < nInfo; k++){
1634	>	switch (ensembleCase){
1635	>	case NVE_ENS:
1636	>	if (globals->haveZconstraints()){
1637	>	setupZConstraint(info[k]);
1638	>	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1639	>	}
1640	>	else{
1641	>	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1642	>	}
1643	>
1644	>	info->the_integrator = myNVE;
1645	>	break;
1646
1647	<	the_ff->setSimInfo( info );
1647	>	case NVT_ENS:
1648	>	if (globals->haveZconstraints()){
1649	>	setupZConstraint(info[k]);
1650	>	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1651	>	}
1652	>	else
1653	>	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1654
1655	<	}
1655	>	myNVT->setTargetTemp(globals->getTargetTemp());
1656
1657	<	void SimSetup::makeIntegrator( void ){
1657	>	if (globals->haveTauThermostat())
1658	>	myNVT->setTauThermostat(globals->getTauThermostat());
1659	>	else{
1660	>	sprintf(painCave.errMsg,
1661	>	"SimSetup error: If you use the NVT\n"
1662	>	"\tensemble, you must set tauThermostat.\n");
1663	>	painCave.isFatal = 1;
1664	>	simError();
1665	>	}
1666
1667	<	NVT*  myNVT = NULL;
1668	<	NPTi* myNPTi = NULL;
1286	<	NPTf* myNPTf = NULL;
1287	<	NPTim* myNPTim = NULL;
1288	<	NPTfm* myNPTfm = NULL;
1667	>	info->the_integrator = myNVT;
1668	>	break;
1669
1670	<	switch( ensembleCase ){
1670	>	case NPTi_ENS:
1671	>	if (globals->haveZconstraints()){
1672	>	setupZConstraint(info[k]);
1673	>	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1674	>	}
1675	>	else
1676	>	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1677
1678	<	case NVE_ENS:
1293	<	new NVE( info, the_ff );
1294	<	break;
1678	>	myNPTi->setTargetTemp(globals->getTargetTemp());
1679
1680	<	case NVT_ENS:
1681	<	myNVT = new NVT( info, the_ff );
1682	<	myNVT->setTargetTemp(globals->getTargetTemp());
1680	>	if (globals->haveTargetPressure())
1681	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1682	>	else{
1683	>	sprintf(painCave.errMsg,
1684	>	"SimSetup error: If you use a constant pressure\n"
1685	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1686	>	painCave.isFatal = 1;
1687	>	simError();
1688	>	}
1689
1690	<	if (globals->haveTauThermostat())
1691	<	myNVT->setTauThermostat(globals->getTauThermostat());
1690	>	if (globals->haveTauThermostat())
1691	>	myNPTi->setTauThermostat(globals->getTauThermostat());
1692	>	else{
1693	>	sprintf(painCave.errMsg,
1694	>	"SimSetup error: If you use an NPT\n"
1695	>	"\tensemble, you must set tauThermostat.\n");
1696	>	painCave.isFatal = 1;
1697	>	simError();
1698	>	}
1699
1700	<	else {
1701	<	sprintf( painCave.errMsg,
1702	<	"SimSetup error: If you use the NVT\n"
1703	<	"    ensemble, you must set tauThermostat.\n");
1704	<	painCave.isFatal = 1;
1705	<	simError();
1706	<	}
1707	<	break;
1700	>	if (globals->haveTauBarostat())
1701	>	myNPTi->setTauBarostat(globals->getTauBarostat());
1702	>	else{
1703	>	sprintf(painCave.errMsg,
1704	>	"SimSetup error: If you use an NPT\n"
1705	>	"\tensemble, you must set tauBarostat.\n");
1706	>	painCave.isFatal = 1;
1707	>	simError();
1708	>	}
1709
1710	<	case NPTi_ENS:
1711	<	myNPTi = new NPTi( info, the_ff );
1314	<	myNPTi->setTargetTemp( globals->getTargetTemp() );
1710	>	info->the_integrator = myNPTi;
1711	>	break;
1712
1713	<	if (globals->haveTargetPressure())
1714	<	myNPTi->setTargetPressure(globals->getTargetPressure());
1715	<	else {
1716	<	sprintf( painCave.errMsg,
1717	<	"SimSetup error: If you use a constant pressure\n"
1718	<	"    ensemble, you must set targetPressure in the BASS file.\n");
1719	<	painCave.isFatal = 1;
1323	<	simError();
1324	<	}
1325	<
1326	<	if( globals->haveTauThermostat() )
1327	<	myNPTi->setTauThermostat( globals->getTauThermostat() );
1328	<	else{
1329	<	sprintf( painCave.errMsg,
1330	<	"SimSetup error: If you use an NPT\n"
1331	<	"    ensemble, you must set tauThermostat.\n");
1332	<	painCave.isFatal = 1;
1333	<	simError();
1334	<	}
1713	>	case NPTf_ENS:
1714	>	if (globals->haveZconstraints()){
1715	>	setupZConstraint(info[k]);
1716	>	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1717	>	}
1718	>	else
1719	>	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1720
1721	<	if( globals->haveTauBarostat() )
1337	<	myNPTi->setTauBarostat( globals->getTauBarostat() );
1338	<	else{
1339	<	sprintf( painCave.errMsg,
1340	<	"SimSetup error: If you use an NPT\n"
1341	<	"    ensemble, you must set tauBarostat.\n");
1342	<	painCave.isFatal = 1;
1343	<	simError();
1344	<	}
1345	<	break;
1721	>	myNPTf->setTargetTemp(globals->getTargetTemp());
1722
1723	<	case NPTf_ENS:
1724	<	myNPTf = new NPTf( info, the_ff );
1725	<	myNPTf->setTargetTemp( globals->getTargetTemp());
1723	>	if (globals->haveTargetPressure())
1724	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1725	>	else{
1726	>	sprintf(painCave.errMsg,
1727	>	"SimSetup error: If you use a constant pressure\n"
1728	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1729	>	painCave.isFatal = 1;
1730	>	simError();
1731	>	}
1732
1733	<	if (globals->haveTargetPressure())
1734	<	myNPTf->setTargetPressure(globals->getTargetPressure());
1353	<	else {
1354	<	sprintf( painCave.errMsg,
1355	<	"SimSetup error: If you use a constant pressure\n"
1356	<	"    ensemble, you must set targetPressure in the BASS file.\n");
1357	<	painCave.isFatal = 1;
1358	<	simError();
1359	<	}
1733	>	if (globals->haveTauThermostat())
1734	>	myNPTf->setTauThermostat(globals->getTauThermostat());
1735
1736	<	if( globals->haveTauThermostat() )
1737	<	myNPTf->setTauThermostat( globals->getTauThermostat() );
1738	<	else{
1739	<	sprintf( painCave.errMsg,
1740	<	"SimSetup error: If you use an NPT\n"
1741	<	"    ensemble, you must set tauThermostat.\n");
1742	<	painCave.isFatal = 1;
1368	<	simError();
1369	<	}
1736	>	else{
1737	>	sprintf(painCave.errMsg,
1738	>	"SimSetup error: If you use an NPT\n"
1739	>	"\tensemble, you must set tauThermostat.\n");
1740	>	painCave.isFatal = 1;
1741	>	simError();
1742	>	}
1743
1744	<	if( globals->haveTauBarostat() )
1745	<	myNPTf->setTauBarostat( globals->getTauBarostat() );
1373	<	else{
1374	<	sprintf( painCave.errMsg,
1375	<	"SimSetup error: If you use an NPT\n"
1376	<	"    ensemble, you must set tauBarostat.\n");
1377	<	painCave.isFatal = 1;
1378	<	simError();
1379	<	}
1380	<	break;
1381	<
1382	<	case NPTim_ENS:
1383	<	myNPTim = new NPTim( info, the_ff );
1384	<	myNPTim->setTargetTemp( globals->getTargetTemp());
1744	>	if (globals->haveTauBarostat())
1745	>	myNPTf->setTauBarostat(globals->getTauBarostat());
1746
1747	<	if (globals->haveTargetPressure())
1748	<	myNPTim->setTargetPressure(globals->getTargetPressure());
1749	<	else {
1750	<	sprintf( painCave.errMsg,
1751	<	"SimSetup error: If you use a constant pressure\n"
1752	<	"    ensemble, you must set targetPressure in the BASS file.\n");
1753	<	painCave.isFatal = 1;
1393	<	simError();
1394	<	}
1395	<
1396	<	if( globals->haveTauThermostat() )
1397	<	myNPTim->setTauThermostat( globals->getTauThermostat() );
1398	<	else{
1399	<	sprintf( painCave.errMsg,
1400	<	"SimSetup error: If you use an NPT\n"
1401	<	"    ensemble, you must set tauThermostat.\n");
1402	<	painCave.isFatal = 1;
1403	<	simError();
1404	<	}
1747	>	else{
1748	>	sprintf(painCave.errMsg,
1749	>	"SimSetup error: If you use an NPT\n"
1750	>	"\tensemble, you must set tauBarostat.\n");
1751	>	painCave.isFatal = 1;
1752	>	simError();
1753	>	}
1754
1755	<	if( globals->haveTauBarostat() )
1756	<	myNPTim->setTauBarostat( globals->getTauBarostat() );
1408	<	else{
1409	<	sprintf( painCave.errMsg,
1410	<	"SimSetup error: If you use an NPT\n"
1411	<	"    ensemble, you must set tauBarostat.\n");
1412	<	painCave.isFatal = 1;
1413	<	simError();
1414	<	}
1415	<	break;
1755	>	info->the_integrator = myNPTf;
1756	>	break;
1757
1758	<	case NPTfm_ENS:
1759	<	myNPTfm = new NPTfm( info, the_ff );
1760	<	myNPTfm->setTargetTemp( globals->getTargetTemp());
1758	>	case NPTxyz_ENS:
1759	>	if (globals->haveZconstraints()){
1760	>	setupZConstraint(info[k]);
1761	>	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1762	>	}
1763	>	else
1764	>	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1765
1766	<	if (globals->haveTargetPressure())
1422	<	myNPTfm->setTargetPressure(globals->getTargetPressure());
1423	<	else {
1424	<	sprintf( painCave.errMsg,
1425	<	"SimSetup error: If you use a constant pressure\n"
1426	<	"    ensemble, you must set targetPressure in the BASS file.\n");
1427	<	painCave.isFatal = 1;
1428	<	simError();
1429	<	}
1430	<
1431	<	if( globals->haveTauThermostat() )
1432	<	myNPTfm->setTauThermostat( globals->getTauThermostat() );
1433	<	else{
1434	<	sprintf( painCave.errMsg,
1435	<	"SimSetup error: If you use an NPT\n"
1436	<	"    ensemble, you must set tauThermostat.\n");
1437	<	painCave.isFatal = 1;
1438	<	simError();
1439	<	}
1766	>	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1767
1768	<	if( globals->haveTauBarostat() )
1769	<	myNPTfm->setTauBarostat( globals->getTauBarostat() );
1770	<	else{
1771	<	sprintf( painCave.errMsg,
1772	<	"SimSetup error: If you use an NPT\n"
1773	<	"    ensemble, you must set tauBarostat.\n");
1774	<	painCave.isFatal = 1;
1775	<	simError();
1776	<	}
1450	<	break;
1768	>	if (globals->haveTargetPressure())
1769	>	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1770	>	else{
1771	>	sprintf(painCave.errMsg,
1772	>	"SimSetup error: If you use a constant pressure\n"
1773	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1774	>	painCave.isFatal = 1;
1775	>	simError();
1776	>	}
1777
1778	<	default:
1779	<	sprintf( painCave.errMsg,
1780	<	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1781	<	painCave.isFatal = 1;
1782	<	simError();
1783	<	}
1778	>	if (globals->haveTauThermostat())
1779	>	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1780	>	else{
1781	>	sprintf(painCave.errMsg,
1782	>	"SimSetup error: If you use an NPT\n"
1783	>	"\tensemble, you must set tauThermostat.\n");
1784	>	painCave.isFatal = 1;
1785	>	simError();
1786	>	}
1787
1788	+	if (globals->haveTauBarostat())
1789	+	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1790	+	else{
1791	+	sprintf(painCave.errMsg,
1792	+	"SimSetup error: If you use an NPT\n"
1793	+	"\tensemble, you must set tauBarostat.\n");
1794	+	painCave.isFatal = 1;
1795	+	simError();
1796	+	}
1797	+
1798	+	info->the_integrator = myNPTxyz;
1799	+	break;
1800	+
1801	+	default:
1802	+	sprintf(painCave.errMsg,
1803	+	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1804	+	painCave.isFatal = 1;
1805	+	simError();
1806	+	}
1807	+	}
1808		}
1809
1810	<	void SimSetup::initFortran( void ){
1810	>	void SimSetup::initFortran(void){
1811	>	info[0].refreshSim();
1812
1813	<	info->refreshSim();
1814	<
1465	<	if( !strcmp( info->mixingRule, "standard") ){
1466	<	the_ff->initForceField( LB_MIXING_RULE );
1813	>	if (!strcmp(info[0].mixingRule, "standard")){
1814	>	the_ff->initForceField(LB_MIXING_RULE);
1815		}
1816	<	else if( !strcmp( info->mixingRule, "explicit") ){
1817	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
1816	>	else if (!strcmp(info[0].mixingRule, "explicit")){
1817	>	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1818		}
1819		else{
1820	<	sprintf( painCave.errMsg,
1821	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
1474	<	info->mixingRule );
1820	>	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1821	>	info[0].mixingRule);
1822		painCave.isFatal = 1;
1823		simError();
1824		}
1825
1826
1827		#ifdef IS_MPI
1828	<	strcpy( checkPointMsg,
1482	<	"Successfully intialized the mixingRule for Fortran." );
1828	>	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1829		MPIcheckPoint();
1830		#endif // is_mpi
1831	+	}
1832
1833	+	void SimSetup::setupZConstraint(SimInfo& theInfo){
1834	+	int nZConstraints;
1835	+	ZconStamp** zconStamp;
1836	+
1837	+	if (globals->haveZconstraintTime()){
1838	+	//add sample time of z-constraint  into SimInfo's property list
1839	+	DoubleData* zconsTimeProp = new DoubleData();
1840	+	zconsTimeProp->setID(ZCONSTIME_ID);
1841	+	zconsTimeProp->setData(globals->getZconsTime());
1842	+	theInfo.addProperty(zconsTimeProp);
1843	+	}
1844	+	else{
1845	+	sprintf(painCave.errMsg,
1846	+	"ZConstraint error: If you use a ZConstraint,\n"
1847	+	"\tyou must set zconsTime.\n");
1848	+	painCave.isFatal = 1;
1849	+	simError();
1850	+	}
1851	+
1852	+	//push zconsTol into siminfo, if user does not specify
1853	+	//value for zconsTol, a default value will be used
1854	+	DoubleData* zconsTol = new DoubleData();
1855	+	zconsTol->setID(ZCONSTOL_ID);
1856	+	if (globals->haveZconsTol()){
1857	+	zconsTol->setData(globals->getZconsTol());
1858	+	}
1859	+	else{
1860	+	double defaultZConsTol = 0.01;
1861	+	sprintf(painCave.errMsg,
1862	+	"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1863	+	"\tOOPSE will use a default value of %f.\n"
1864	+	"\tTo set the tolerance, use the zconsTol variable.\n",
1865	+	defaultZConsTol);
1866	+	painCave.isFatal = 0;
1867	+	simError();
1868	+
1869	+	zconsTol->setData(defaultZConsTol);
1870	+	}
1871	+	theInfo.addProperty(zconsTol);
1872	+
1873	+	//set Force Subtraction Policy
1874	+	StringData* zconsForcePolicy = new StringData();
1875	+	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1876	+
1877	+	if (globals->haveZconsForcePolicy()){
1878	+	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1879	+	}
1880	+	else{
1881	+	sprintf(painCave.errMsg,
1882	+	"ZConstraint Warning: No force subtraction policy was set.\n"
1883	+	"\tOOPSE will use PolicyByMass.\n"
1884	+	"\tTo set the policy, use the zconsForcePolicy variable.\n");
1885	+	painCave.isFatal = 0;
1886	+	simError();
1887	+	zconsForcePolicy->setData("BYMASS");
1888	+	}
1889	+
1890	+	theInfo.addProperty(zconsForcePolicy);
1891	+
1892	+	//set zcons gap
1893	+	DoubleData* zconsGap = new DoubleData();
1894	+	zconsGap->setID(ZCONSGAP_ID);
1895	+
1896	+	if (globals->haveZConsGap()){
1897	+	zconsGap->setData(globals->getZconsGap());
1898	+	theInfo.addProperty(zconsGap);
1899	+	}
1900	+
1901	+	//set zcons fixtime
1902	+	DoubleData* zconsFixtime = new DoubleData();
1903	+	zconsFixtime->setID(ZCONSFIXTIME_ID);
1904	+
1905	+	if (globals->haveZConsFixTime()){
1906	+	zconsFixtime->setData(globals->getZconsFixtime());
1907	+	theInfo.addProperty(zconsFixtime);
1908	+	}
1909	+
1910	+	//set zconsUsingSMD
1911	+	IntData* zconsUsingSMD = new IntData();
1912	+	zconsUsingSMD->setID(ZCONSUSINGSMD_ID);
1913	+
1914	+	if (globals->haveZConsUsingSMD()){
1915	+	zconsUsingSMD->setData(globals->getZconsUsingSMD());
1916	+	theInfo.addProperty(zconsUsingSMD);
1917	+	}
1918	+
1919	+	//Determine the name of ouput file and add it into SimInfo's property list
1920	+	//Be careful, do not use inFileName, since it is a pointer which
1921	+	//point to a string at master node, and slave nodes do not contain that string
1922	+
1923	+	string zconsOutput(theInfo.finalName);
1924	+
1925	+	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1926	+
1927	+	StringData* zconsFilename = new StringData();
1928	+	zconsFilename->setID(ZCONSFILENAME_ID);
1929	+	zconsFilename->setData(zconsOutput);
1930	+
1931	+	theInfo.addProperty(zconsFilename);
1932	+
1933	+	//setup index, pos and other parameters of z-constraint molecules
1934	+	nZConstraints = globals->getNzConstraints();
1935	+	theInfo.nZconstraints = nZConstraints;
1936	+
1937	+	zconStamp = globals->getZconStamp();
1938	+	ZConsParaItem tempParaItem;
1939	+
1940	+	ZConsParaData* zconsParaData = new ZConsParaData();
1941	+	zconsParaData->setID(ZCONSPARADATA_ID);
1942	+
1943	+	for (int i = 0; i < nZConstraints; i++){
1944	+	tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1945	+	tempParaItem.zPos = zconStamp[i]->getZpos();
1946	+	tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1947	+	tempParaItem.kRatio = zconStamp[i]->getKratio();
1948	+	tempParaItem.havingCantVel = zconStamp[i]->haveCantVel();
1949	+	tempParaItem.cantVel = zconStamp[i]->getCantVel();
1950	+	zconsParaData->addItem(tempParaItem);
1951	+	}
1952	+
1953	+	//check the uniqueness of index
1954	+	if(!zconsParaData->isIndexUnique()){
1955	+	sprintf(painCave.errMsg,
1956	+	"ZConstraint Error: molIndex is not unique!\n");
1957	+	painCave.isFatal = 1;
1958	+	simError();
1959	+	}
1960	+
1961	+	//sort the parameters by index of molecules
1962	+	zconsParaData->sortByIndex();
1963	+
1964	+	//push data into siminfo, therefore, we can retrieve later
1965	+	theInfo.addProperty(zconsParaData);
1966		}
1967	+
1968	+	void SimSetup::makeMinimizer(){
1969	+
1970	+	OOPSEMinimizer* myOOPSEMinimizer;
1971	+	MinimizerParameterSet* param;
1972	+	char minimizerName[100];
1973	+
1974	+	for (int i = 0; i < nInfo; i++){
1975	+
1976	+	//prepare parameter set for minimizer
1977	+	param = new MinimizerParameterSet();
1978	+	param->setDefaultParameter();
1979	+
1980	+	if (globals->haveMinimizer()){
1981	+	param->setFTol(globals->getMinFTol());
1982	+	}
1983	+
1984	+	if (globals->haveMinGTol()){
1985	+	param->setGTol(globals->getMinGTol());
1986	+	}
1987	+
1988	+	if (globals->haveMinMaxIter()){
1989	+	param->setMaxIteration(globals->getMinMaxIter());
1990	+	}
1991	+
1992	+	if (globals->haveMinWriteFrq()){
1993	+	param->setMaxIteration(globals->getMinMaxIter());
1994	+	}
1995	+
1996	+	if (globals->haveMinWriteFrq()){
1997	+	param->setWriteFrq(globals->getMinWriteFrq());
1998	+	}
1999	+
2000	+	if (globals->haveMinStepSize()){
2001	+	param->setStepSize(globals->getMinStepSize());
2002	+	}
2003	+
2004	+	if (globals->haveMinLSMaxIter()){
2005	+	param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
2006	+	}
2007	+
2008	+	if (globals->haveMinLSTol()){
2009	+	param->setLineSearchTol(globals->getMinLSTol());
2010	+	}
2011	+
2012	+	strcpy(minimizerName, globals->getMinimizer());
2013	+
2014	+	if (!strcasecmp(minimizerName, "CG")){
2015	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
2016	+	}
2017	+	else if (!strcasecmp(minimizerName, "SD")){
2018	+	//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param);
2019	+	myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param);
2020	+	}
2021	+	else{
2022	+	sprintf(painCave.errMsg,
2023	+	"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n");
2024	+	painCave.isFatal = 0;
2025	+	simError();
2026	+
2027	+	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
2028	+	}
2029	+	info[i].the_integrator = myOOPSEMinimizer;
2030	+
2031	+	//store the minimizer into simInfo
2032	+	info[i].the_minimizer = myOOPSEMinimizer;
2033	+	info[i].has_minimizer = true;
2034	+	}
2035	+
2036	+	}

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