[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/SimSetup.cpp

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 689 by tim, Tue Aug 12 19:56:49 2003 UTC vs.
Revision 1066 by tim, Tue Feb 24 16:36:33 2004 UTC

#	Line 1 \| Line 1
1		#include <algorithm>
2	<	#include <cstdlib>
2	>	#include <stdlib.h>
3		#include <iostream>
4	<	#include <cmath>
4	>	#include <math.h>
5		#include <string>
6	<
6	>	#include <sprng.h>
7		#include "SimSetup.hpp"
8		#include "ReadWrite.hpp"
9		#include "parse_me.h"
10		#include "Integrator.hpp"
11		#include "simError.h"
12	+	//#include "ConjugateMinimizer.hpp"
13	+	#include "OOPSEMinimizer.hpp"
14
15		#ifdef IS_MPI
16		#include "mpiBASS.h"
#	Line 21 \| Line 23
23		#define NVT_ENS 1
24		#define NPTi_ENS 2
25		#define NPTf_ENS 3
26	<	#define NPTim_ENS 4
25	<	#define NPTfm_ENS 5
26	>	#define NPTxyz_ENS 4
27
27	–	#define FF_DUFF 0
28	–	#define FF_LJ 1
29	–	#define FF_EAM 2
28
29	+	#define FF_DUFF 0
30	+	#define FF_LJ 1
31	+	#define FF_EAM 2
32	+	#define FF_H2O 3
33	+
34		using namespace std;
35
36	+	/**
37	+	* Check whether dividend is divisble by divisor or not
38	+	*/
39	+	bool isDivisible(double dividend, double divisor){
40	+	double tolerance = 0.000001;
41	+	double quotient;
42	+	double diff;
43	+	int intQuotient;
44	+
45	+	quotient = dividend / divisor;
46	+
47	+	if (quotient < 0)
48	+	quotient = -quotient;
49	+
50	+	intQuotient = int (quotient + tolerance);
51	+
52	+	diff = fabs(fabs(dividend) - intQuotient * fabs(divisor));
53	+
54	+	if (diff <= tolerance)
55	+	return true;
56	+	else
57	+	return false;
58	+	}
59	+
60		SimSetup::SimSetup(){
61
62	+	initSuspend = false;
63		isInfoArray = 0;
64		nInfo = 1;
65	<
65	>
66		stamps = new MakeStamps();
67		globals = new Globals();
68	<
69	<
68	>
69	>
70		#ifdef IS_MPI
71	<	strcpy( checkPointMsg, "SimSetup creation successful" );
71	>	strcpy(checkPointMsg, "SimSetup creation successful");
72		MPIcheckPoint();
73		#endif // IS_MPI
74		}
#	Line 50 \| Line 78 \| *void SimSetup::setSimInfo( SimInfo the_info, int theN**
78		delete globals;
79		}
80
81	<	void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) {
82	<	info = the_info;
83	<	nInfo = theNinfo;
84	<	isInfoArray = 1;
81	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
82	>	info = the_info;
83	>	nInfo = theNinfo;
84	>	isInfoArray = 1;
85	>	initSuspend = true;
86		}
87
88
89	<	void SimSetup::parseFile( char* fileName ){
61	<
89	>	void SimSetup::parseFile(char* fileName){
90		#ifdef IS_MPI
91	<	if( worldRank == 0 ){
91	>	if (worldRank == 0){
92		#endif // is_mpi
93	<
93	>
94		inFileName = fileName;
95	<	set_interface_stamps( stamps, globals );
96	<
95	>	set_interface_stamps(stamps, globals);
96	>
97		#ifdef IS_MPI
98		mpiEventInit();
99		#endif
100
101	<	yacc_BASS( fileName );
101	>	yacc_BASS(fileName);
102
103		#ifdef IS_MPI
104		throwMPIEvent(NULL);
105		}
106	<	else receiveParse();
106	>	else{
107	>	receiveParse();
108	>	}
109		#endif
110
111		}
112
113		#ifdef IS_MPI
114		void SimSetup::receiveParse(void){
115	<
116	<	set_interface_stamps( stamps, globals );
117	<	mpiEventInit();
118	<	MPIcheckPoint();
89	<	mpiEventLoop();
90	<
115	>	set_interface_stamps(stamps, globals);
116	>	mpiEventInit();
117	>	MPIcheckPoint();
118	>	mpiEventLoop();
119		}
120
121		#endif // is_mpi
122
123		void SimSetup::createSim(void){
124
97	–	int i, j, k, globalAtomIndex;
98	–
125		// gather all of the information from the Bass file
126
101	–	std::cerr << "gathering info\n";
102	–
127		gatherInfo();
128
129		// creation of complex system objects
130
107	–	std::cerr << "creating system objects\n";
108	–
131		sysObjectsCreation();
132
133		// check on the post processing info
112	–
113	–	std::cerr << "performing final info check.\n";
134
135		finalInfoCheck();
136
137		// initialize the system coordinates
138
139	<	std::cerr << "about to init coords\n";
139	>	if ( !initSuspend ){
140	>	initSystemCoords();
141
142	<	if( !isInfoArray ) initSystemCoords();
142	>	if( !(globals->getUseInitTime()) )
143	>	info[0].currentTime = 0.0;
144	>	}
145
146		// make the output filenames
147
148		makeOutNames();
149	<
150	<	// make the integrator
149	>
150	>	if (globals->haveMinimizer())
151	>	// make minimizer
152	>	makeMinimizer();
153	>	else
154	>	// make the integrator
155	>	makeIntegrator();
156
129	–	makeIntegrator();
130	–
157		#ifdef IS_MPI
158		mpiSim->mpiRefresh();
159		#endif
#	Line 135 \| Line 161 \| void SimSetup::createSim(void){
161		// initialize the Fortran
162
163		initFortran();
138	–
139	–
140	–
164		}
165
166
167	<	void SimSetup::makeMolecules( void ){
168	<
146	<	int k,l;
167	>	void SimSetup::makeMolecules(void){
168	>	int k;
169		int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
170		molInit molInfo;
171		DirectionalAtom* dAtom;
#	Line 158 \| Line 180 \| void SimSetup::makeMolecules( void ){
180		bend_set* theBends;
181		torsion_set* theTorsions;
182
161	–
183		//init the forceField paramters
184
185		the_ff->readParams();
186
187	<
187	>
188		// init the atoms
189
190	+	double phi, theta, psi;
191	+	double sux, suy, suz;
192	+	double Axx, Axy, Axz, Ayx, Ayy, Ayz, Azx, Azy, Azz;
193		double ux, uy, uz, u, uSqr;
170	–
171	–	for(k=0; k<nInfo; k++){
172	–
173	–	the_ff->setSimInfo( &(info[k]) );
194
195	+	for (k = 0; k < nInfo; k++){
196	+	the_ff->setSimInfo(&(info[k]));
197	+
198		atomOffset = 0;
199		excludeOffset = 0;
200	<	for(i=0; i<info[k].n_mol; i++){
178	<
200	>	for (i = 0; i < info[k].n_mol; i++){
201		stampID = info[k].molecules[i].getStampID();
202
203	<	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
204	<	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
205	<	molInfo.nBends = comp_stamps[stampID]->getNBends();
203	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
204	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
205	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
206		molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
207		molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
208	<
208	>
209		molInfo.myAtoms = &(info[k].atoms[atomOffset]);
210		molInfo.myExcludes = &(info[k].excludes[excludeOffset]);
211	<	molInfo.myBonds = new Bond*[molInfo.nBonds];
212	<	molInfo.myBends = new Bend*[molInfo.nBends];
213	<	molInfo.myTorsions = new Torsion*[molInfo.nTorsions];
211	>	molInfo.myBonds = new Bond * [molInfo.nBonds];
212	>	molInfo.myBends = new Bend * [molInfo.nBends];
213	>	molInfo.myTorsions = new Torsion * [molInfo.nTorsions];
214
215		theBonds = new bond_pair[molInfo.nBonds];
216		theBends = new bend_set[molInfo.nBends];
217		theTorsions = new torsion_set[molInfo.nTorsions];
218	<
218	>
219		// make the Atoms
220	<
221	<	for(j=0; j<molInfo.nAtoms; j++){
222	<
223	<	currentAtom = comp_stamps[stampID]->getAtom( j );
224	<	if( currentAtom->haveOrientation() ){
225	<
226	<	dAtom = new DirectionalAtom( (j + atomOffset),
227	<	info[k].getConfiguration() );
228	<	info[k].n_oriented++;
229	<	molInfo.myAtoms[j] = dAtom;
230	<
231	<	ux = currentAtom->getOrntX();
232	<	uy = currentAtom->getOrntY();
233	<	uz = currentAtom->getOrntZ();
234	<
235	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
236	<
237	<	u = sqrt( uSqr );
238	<	ux = ux / u;
239	<	uy = uy / u;
240	<	uz = uz / u;
241	<
242	<	dAtom->setSUx( ux );
243	<	dAtom->setSUy( uy );
244	<	dAtom->setSUz( uz );
245	<	}
246	<	else{
247	<	molInfo.myAtoms[j] = new GeneralAtom( (j + atomOffset),
248	<	info[k].getConfiguration() );
249	<	}
250	<	molInfo.myAtoms[j]->setType( currentAtom->getType() );
251	<
220	>
221	>	for (j = 0; j < molInfo.nAtoms; j++){
222	>	currentAtom = comp_stamps[stampID]->getAtom(j);
223	>	if (currentAtom->haveOrientation()){
224	>	dAtom = new DirectionalAtom((j + atomOffset),
225	>	info[k].getConfiguration());
226	>	info[k].n_oriented++;
227	>	molInfo.myAtoms[j] = dAtom;
228	>
229	>	// Directional Atoms have standard unit vectors which are oriented
230	>	// in space using the three Euler angles. We assume the standard
231	>	// unit vector was originally along the z axis below.
232	>
233	>	phi = currentAtom->getEulerPhi() * M_PI / 180.0;
234	>	theta = currentAtom->getEulerTheta() * M_PI / 180.0;
235	>	psi = currentAtom->getEulerPsi()* M_PI / 180.0;
236	>
237	>	Axx = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi));
238	>	Axy = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi));
239	>	Axz = sin(theta) * sin(psi);
240	>
241	>	Ayx = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi));
242	>	Ayy = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi));
243	>	Ayz = sin(theta) * cos(psi);
244	>
245	>	Azx = sin(phi) * sin(theta);
246	>	Azy = -cos(phi) * sin(theta);
247	>	Azz = cos(theta);
248	>
249	>	sux = 0.0;
250	>	suy = 0.0;
251	>	suz = 1.0;
252	>
253	>	ux = (Axx * sux) + (Ayx * suy) + (Azx * suz);
254	>	uy = (Axy * sux) + (Ayy * suy) + (Azy * suz);
255	>	uz = (Axz * sux) + (Ayz * suy) + (Azz * suz);
256	>
257	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
258	>
259	>	u = sqrt(uSqr);
260	>	ux = ux / u;
261	>	uy = uy / u;
262	>	uz = uz / u;
263	>
264	>	dAtom->setSUx(ux);
265	>	dAtom->setSUy(uy);
266	>	dAtom->setSUz(uz);
267	>	}
268	>	else{
269	>	molInfo.myAtoms[j] = new GeneralAtom((j + atomOffset),
270	>	info[k].getConfiguration());
271	>	}
272	>	molInfo.myAtoms[j]->setType(currentAtom->getType());
273	>
274		#ifdef IS_MPI
275	<
276	<	molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
277	<
275	>
276	>	molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
277	>
278		#endif // is_mpi
279		}
280	<
281	<	// make the bonds
282	<	for(j=0; j<molInfo.nBonds; j++){
283	<
284	<	currentBond = comp_stamps[stampID]->getBond( j );
285	<	theBonds[j].a = currentBond->getA() + atomOffset;
286	<	theBonds[j].b = currentBond->getB() + atomOffset;
287	<
288	<	exI = theBonds[j].a;
289	<	exJ = theBonds[j].b;
290	<
291	<	// exclude_I must always be the smaller of the pair
292	<	if( exI > exJ ){
293	<	tempEx = exI;
294	<	exI = exJ;
295	<	exJ = tempEx;
296	<	}
297	<	#ifdef IS_MPI
298	<	tempEx = exI;
299	<	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
300	<	tempEx = exJ;
301	<	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
302	<
259	<	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
280	>
281	>	// make the bonds
282	>	for (j = 0; j < molInfo.nBonds; j++){
283	>	currentBond = comp_stamps[stampID]->getBond(j);
284	>	theBonds[j].a = currentBond->getA() + atomOffset;
285	>	theBonds[j].b = currentBond->getB() + atomOffset;
286	>
287	>	exI = theBonds[j].a;
288	>	exJ = theBonds[j].b;
289	>
290	>	// exclude_I must always be the smaller of the pair
291	>	if (exI > exJ){
292	>	tempEx = exI;
293	>	exI = exJ;
294	>	exJ = tempEx;
295	>	}
296	>	#ifdef IS_MPI
297	>	tempEx = exI;
298	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
299	>	tempEx = exJ;
300	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
301	>
302	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
303		#else // isn't MPI
304	<
305	<	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
304	>
305	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
306		#endif //is_mpi
307		}
308		excludeOffset += molInfo.nBonds;
309	<
309	>
310		//make the bends
311	<	for(j=0; j<molInfo.nBends; j++){
312	<
313	<	currentBend = comp_stamps[stampID]->getBend( j );
314	<	theBends[j].a = currentBend->getA() + atomOffset;
315	<	theBends[j].b = currentBend->getB() + atomOffset;
316	<	theBends[j].c = currentBend->getC() + atomOffset;
317	<
318	<	if( currentBend->haveExtras() ){
319	<
320	<	extras = currentBend->getExtras();
321	<	current_extra = extras;
322	<
323	<	while( current_extra != NULL ){
324	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
325	<
326	<	switch( current_extra->getType() ){
327	<
328	<	case 0:
329	<	theBends[j].ghost =
330	<	current_extra->getInt() + atomOffset;
331	<	theBends[j].isGhost = 1;
332	<	break;
333	<
334	<	case 1:
335	<	theBends[j].ghost =
336	<	(int)current_extra->getDouble() + atomOffset;
337	<	theBends[j].isGhost = 1;
338	<	break;
339	<
340	<	default:
341	<	sprintf( painCave.errMsg,
342	<	"SimSetup Error: ghostVectorSource was neither a "
343	<	"double nor an int.\n"
344	<	"-->Bend[%d] in %s\n",
345	<	j, comp_stamps[stampID]->getID() );
346	<	painCave.isFatal = 1;
347	<	simError();
348	<	}
349	<	}
350	<
351	<	else{
352	<
353	<	sprintf( painCave.errMsg,
354	<	"SimSetup Error: unhandled bend assignment:\n"
355	<	" -->%s in Bend[%d] in %s\n",
356	<	current_extra->getlhs(),
357	<	j, comp_stamps[stampID]->getID() );
358	<	painCave.isFatal = 1;
359	<	simError();
360	<	}
361	<
362	<	current_extra = current_extra->getNext();
363	<	}
364	<	}
365	<
366	<	if( !theBends[j].isGhost ){
367	<
368	<	exI = theBends[j].a;
369	<	exJ = theBends[j].c;
370	<	}
371	<	else{
372	<
330	<	exI = theBends[j].a;
331	<	exJ = theBends[j].b;
332	<	}
333	<
334	<	// exclude_I must always be the smaller of the pair
335	<	if( exI > exJ ){
336	<	tempEx = exI;
337	<	exI = exJ;
338	<	exJ = tempEx;
339	<	}
311	>	for (j = 0; j < molInfo.nBends; j++){
312	>	currentBend = comp_stamps[stampID]->getBend(j);
313	>	theBends[j].a = currentBend->getA() + atomOffset;
314	>	theBends[j].b = currentBend->getB() + atomOffset;
315	>	theBends[j].c = currentBend->getC() + atomOffset;
316	>
317	>	if (currentBend->haveExtras()){
318	>	extras = currentBend->getExtras();
319	>	current_extra = extras;
320	>
321	>	while (current_extra != NULL){
322	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
323	>	switch (current_extra->getType()){
324	>	case 0:
325	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
326	>	theBends[j].isGhost = 1;
327	>	break;
328	>
329	>	case 1:
330	>	theBends[j].ghost = (int) current_extra->getDouble() +
331	>	atomOffset;
332	>	theBends[j].isGhost = 1;
333	>	break;
334	>
335	>	default:
336	>	sprintf(painCave.errMsg,
337	>	"SimSetup Error: ghostVectorSource was neither a "
338	>	"double nor an int.\n"
339	>	"-->Bend[%d] in %s\n",
340	>	j, comp_stamps[stampID]->getID());
341	>	painCave.isFatal = 1;
342	>	simError();
343	>	}
344	>	}
345	>	else{
346	>	sprintf(painCave.errMsg,
347	>	"SimSetup Error: unhandled bend assignment:\n"
348	>	" -->%s in Bend[%d] in %s\n",
349	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
350	>	painCave.isFatal = 1;
351	>	simError();
352	>	}
353	>
354	>	current_extra = current_extra->getNext();
355	>	}
356	>	}
357	>
358	>	if (!theBends[j].isGhost){
359	>	exI = theBends[j].a;
360	>	exJ = theBends[j].c;
361	>	}
362	>	else{
363	>	exI = theBends[j].a;
364	>	exJ = theBends[j].b;
365	>	}
366	>
367	>	// exclude_I must always be the smaller of the pair
368	>	if (exI > exJ){
369	>	tempEx = exI;
370	>	exI = exJ;
371	>	exJ = tempEx;
372	>	}
373		#ifdef IS_MPI
374	<	tempEx = exI;
375	<	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
376	<	tempEx = exJ;
377	<	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
378	<
379	<	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
374	>	tempEx = exI;
375	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
376	>	tempEx = exJ;
377	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
378	>
379	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
380		#else // isn't MPI
381	<	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
381	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
382		#endif //is_mpi
383		}
384		excludeOffset += molInfo.nBends;
385	<
386	<	for(j=0; j<molInfo.nTorsions; j++){
387	<
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	<	exI = theTorsions[j].a;
395	<	exJ = theTorsions[j].d;
396	<
397	<	// exclude_I must always be the smaller of the pair
398	<	if( exI > exJ ){
399	<	tempEx = exI;
400	<	exI = exJ;
401	<	exJ = tempEx;
369	<	}
385	>
386	>	for (j = 0; j < molInfo.nTorsions; j++){
387	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
388	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
389	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
390	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
391	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
392	>
393	>	exI = theTorsions[j].a;
394	>	exJ = theTorsions[j].d;
395	>
396	>	// exclude_I must always be the smaller of the pair
397	>	if (exI > exJ){
398	>	tempEx = exI;
399	>	exI = exJ;
400	>	exJ = tempEx;
401	>	}
402		#ifdef IS_MPI
403	<	tempEx = exI;
404	<	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
405	<	tempEx = exJ;
406	<	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
407	<
408	<	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
403	>	tempEx = exI;
404	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
405	>	tempEx = exJ;
406	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
407	>
408	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
409		#else // isn't MPI
410	<	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
410	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
411		#endif //is_mpi
412		}
413		excludeOffset += molInfo.nTorsions;
414	<
415	<
414	>
415	>
416		// send the arrays off to the forceField for init.
385	–
386	–	the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms );
387	–	the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds );
388	–	the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends );
389	–	the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions );
390	–
391	–
392	–	info[k].molecules[i].initialize( molInfo );
417
418	<
418	>	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
419	>	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
420	>	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
421	>	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
422	>	theTorsions);
423	>
424	>
425	>	info[k].molecules[i].initialize(molInfo);
426	>
427	>
428		atomOffset += molInfo.nAtoms;
429		delete[] theBonds;
430		delete[] theBends;
431		delete[] theTorsions;
432		}
433		}
434	<
434	>
435		#ifdef IS_MPI
436	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
436	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
437		MPIcheckPoint();
438		#endif // is_mpi
439	<
439	>
440		// clean up the forcefield
441
442		the_ff->calcRcut();
443		the_ff->cleanMe();
411	–
444		}
445
446	<	void SimSetup::initFromBass( void ){
415	<
446	>	void SimSetup::initFromBass(void){
447		int i, j, k;
448		int n_cells;
449		double cellx, celly, cellz;
#	Line 426 \| Line 457 \| void SimSetup::initFromBass( void ){
457		vel[1] = 0.0;
458		vel[2] = 0.0;
459
460	<	temp1 = (double)tot_nmol / 4.0;
461	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
462	<	temp3 = ceil( temp2 );
460	>	temp1 = (double) tot_nmol / 4.0;
461	>	temp2 = pow(temp1, (1.0 / 3.0));
462	>	temp3 = ceil(temp2);
463
464	<	have_extra =0;
465	<	if( temp2 < temp3 ){ // we have a non-complete lattice
466	<	have_extra =1;
464	>	have_extra = 0;
465	>	if (temp2 < temp3){
466	>	// we have a non-complete lattice
467	>	have_extra = 1;
468
469	<	n_cells = (int)temp3 - 1;
469	>	n_cells = (int) temp3 - 1;
470		cellx = info[0].boxL[0] / temp3;
471		celly = info[0].boxL[1] / temp3;
472		cellz = info[0].boxL[2] / temp3;
473	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
474	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
475	<	n_per_extra = (int)ceil( temp1 );
473	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
474	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
475	>	n_per_extra = (int) ceil(temp1);
476
477	<	if( n_per_extra > 4){
478	<	sprintf( painCave.errMsg,
479	<	"SimSetup error. There has been an error in constructing"
480	<	" the non-complete lattice.\n" );
477	>	if (n_per_extra > 4){
478	>	sprintf(painCave.errMsg,
479	>	"SimSetup error. There has been an error in constructing"
480	>	" the non-complete lattice.\n");
481		painCave.isFatal = 1;
482		simError();
483		}
484		}
485		else{
486	<	n_cells = (int)temp3;
486	>	n_cells = (int) temp3;
487		cellx = info[0].boxL[0] / temp3;
488		celly = info[0].boxL[1] / temp3;
489		cellz = info[0].boxL[2] / temp3;
#	Line 462 \| Line 494 \| void SimSetup::initFromBass( void ){
494		current_comp = 0;
495		current_atom_ndx = 0;
496
497	<	for( i=0; i < n_cells ; i++ ){
498	<	for( j=0; j < n_cells; j++ ){
499	<	for( k=0; k < n_cells; k++ ){
497	>	for (i = 0; i < n_cells ; i++){
498	>	for (j = 0; j < n_cells; j++){
499	>	for (k = 0; k < n_cells; k++){
500	>	makeElement(i * cellx, j * celly, k * cellz);
501
502	<	makeElement( i * cellx,
470	<	j * celly,
471	<	k * cellz );
502	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
503
504	<	makeElement( i * cellx + 0.5 * cellx,
474	<	j * celly + 0.5 * celly,
475	<	k * cellz );
504	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
505
506	<	makeElement( i * cellx,
478	<	j * celly + 0.5 * celly,
479	<	k * cellz + 0.5 * cellz );
480	<
481	<	makeElement( i * cellx + 0.5 * cellx,
482	<	j * celly,
483	<	k * cellz + 0.5 * cellz );
506	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
507		}
508		}
509		}
510
511	<	if( have_extra ){
511	>	if (have_extra){
512		done = 0;
513
514		int start_ndx;
515	<	for( i=0; i < (n_cells+1) && !done; i++ ){
516	<	for( j=0; j < (n_cells+1) && !done; j++ ){
515	>	for (i = 0; i < (n_cells + 1) && !done; i++){
516	>	for (j = 0; j < (n_cells + 1) && !done; j++){
517	>	if (i < n_cells){
518	>	if (j < n_cells){
519	>	start_ndx = n_cells;
520	>	}
521	>	else
522	>	start_ndx = 0;
523	>	}
524	>	else
525	>	start_ndx = 0;
526
527	<	if( i < n_cells ){
527	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
528	>	makeElement(i * cellx, j * celly, k * cellz);
529	>	done = (current_mol >= tot_nmol);
530
531	<	if( j < n_cells ){
532	<	start_ndx = n_cells;
533	<	}
534	<	else start_ndx = 0;
535	<	}
502	<	else start_ndx = 0;
531	>	if (!done && n_per_extra > 1){
532	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
533	>	k * cellz);
534	>	done = (current_mol >= tot_nmol);
535	>	}
536
537	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
537	>	if (!done && n_per_extra > 2){
538	>	makeElement(i * cellx, j * celly + 0.5 * celly,
539	>	k * cellz + 0.5 * cellz);
540	>	done = (current_mol >= tot_nmol);
541	>	}
542
543	<	makeElement( i * cellx,
544	<	j * celly,
545	<	k * cellz );
546	<	done = ( current_mol >= tot_nmol );
547	<
548	<	if( !done && n_per_extra > 1 ){
512	<	makeElement( i * cellx + 0.5 * cellx,
513	<	j * celly + 0.5 * celly,
514	<	k * cellz );
515	<	done = ( current_mol >= tot_nmol );
516	<	}
517	<
518	<	if( !done && n_per_extra > 2){
519	<	makeElement( i * cellx,
520	<	j * celly + 0.5 * celly,
521	<	k * cellz + 0.5 * cellz );
522	<	done = ( current_mol >= tot_nmol );
523	<	}
524	<
525	<	if( !done && n_per_extra > 3){
526	<	makeElement( i * cellx + 0.5 * cellx,
527	<	j * celly,
528	<	k * cellz + 0.5 * cellz );
529	<	done = ( current_mol >= tot_nmol );
530	<	}
531	<	}
543	>	if (!done && n_per_extra > 3){
544	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
545	>	k * cellz + 0.5 * cellz);
546	>	done = (current_mol >= tot_nmol);
547	>	}
548	>	}
549		}
550		}
551		}
552
553	<	for( i=0; i<info[0].n_atoms; i++ ){
554	<	info[0].atoms[i]->setVel( vel );
553	>	for (i = 0; i < info[0].n_atoms; i++){
554	>	info[0].atoms[i]->setVel(vel);
555		}
556		}
557
558	<	void SimSetup::makeElement( double x, double y, double z ){
542	<
558	>	void SimSetup::makeElement(double x, double y, double z){
559		int k;
560		AtomStamp* current_atom;
561		DirectionalAtom* dAtom;
562		double rotMat[3][3];
563		double pos[3];
564
565	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
566	<
567	<	current_atom = comp_stamps[current_comp]->getAtom( k );
568	<	if( !current_atom->havePosition() ){
569	<	sprintf( painCave.errMsg,
570	<	"SimSetup:initFromBass error.\n"
571	<	"\tComponent %s, atom %s does not have a position specified.\n"
572	<	"\tThe initialization routine is unable to give a start"
573	<	" position.\n",
558	<	comp_stamps[current_comp]->getID(),
559	<	current_atom->getType() );
565	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
566	>	current_atom = comp_stamps[current_comp]->getAtom(k);
567	>	if (!current_atom->havePosition()){
568	>	sprintf(painCave.errMsg,
569	>	"SimSetup:initFromBass error.\n"
570	>	"\tComponent %s, atom %s does not have a position specified.\n"
571	>	"\tThe initialization routine is unable to give a start"
572	>	" position.\n",
573	>	comp_stamps[current_comp]->getID(), current_atom->getType());
574		painCave.isFatal = 1;
575		simError();
576		}
577	<
577	>
578		pos[0] = x + current_atom->getPosX();
579		pos[1] = y + current_atom->getPosY();
580		pos[2] = z + current_atom->getPosZ();
567	–
568	–	info[0].atoms[current_atom_ndx]->setPos( pos );
581
582	<	if( info[0].atoms[current_atom_ndx]->isDirectional() ){
582	>	info[0].atoms[current_atom_ndx]->setPos(pos);
583
584	<	dAtom = (DirectionalAtom *)info[0].atoms[current_atom_ndx];
584	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
585	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
586
587		rotMat[0][0] = 1.0;
588		rotMat[0][1] = 0.0;
#	Line 583 \| Line 596 \| void SimSetup::makeElement( double x, double y, double
596		rotMat[2][1] = 0.0;
597		rotMat[2][2] = 1.0;
598
599	<	dAtom->setA( rotMat );
599	>	dAtom->setA(rotMat);
600		}
601
602		current_atom_ndx++;
#	Line 592 \| Line 605 \| void SimSetup::makeElement( double x, double y, double
605		current_mol++;
606		current_comp_mol++;
607
608	<	if( current_comp_mol >= components_nmol[current_comp] ){
596	<
608	>	if (current_comp_mol >= components_nmol[current_comp]){
609		current_comp_mol = 0;
610		current_comp++;
611		}
612		}
613
614
615	<	void SimSetup::gatherInfo( void ){
616	<	int i,j,k;
615	>	void SimSetup::gatherInfo(void){
616	>	int i;
617
618		ensembleCase = -1;
619		ffCase = -1;
620
621		// set the easy ones first
622
623	<	for( i=0; i<nInfo; i++){
623	>	for (i = 0; i < nInfo; i++){
624		info[i].target_temp = globals->getTargetTemp();
625		info[i].dt = globals->getDt();
626		info[i].run_time = globals->getRunTime();
#	Line 618 \| Line 630 \| void SimSetup::gatherInfo( void ){
630
631		// get the forceField
632
633	<	strcpy( force_field, globals->getForceField() );
633	>	strcpy(force_field, globals->getForceField());
634
635	<	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
636	<	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
637	<	else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM;
635	>	if (!strcasecmp(force_field, "DUFF")){
636	>	ffCase = FF_DUFF;
637	>	}
638	>	else if (!strcasecmp(force_field, "LJ")){
639	>	ffCase = FF_LJ;
640	>	}
641	>	else if (!strcasecmp(force_field, "EAM")){
642	>	ffCase = FF_EAM;
643	>	}
644	>	else if (!strcasecmp(force_field, "WATER")){
645	>	ffCase = FF_H2O;
646	>	}
647		else{
648	<	sprintf( painCave.errMsg,
649	<	"SimSetup Error. Unrecognized force field -> %s\n",
650	<	force_field );
651	<	painCave.isFatal = 1;
631	<	simError();
648	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
649	>	force_field);
650	>	painCave.isFatal = 1;
651	>	simError();
652		}
653
654	<	// get the ensemble
654	>	// get the ensemble
655
656	<	strcpy( ensemble, globals->getEnsemble() );
656	>	strcpy(ensemble, globals->getEnsemble());
657
658	<	if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS;
659	<	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
660	<	else if( !strcasecmp( ensemble, "NPTi" ) \|\| !strcasecmp( ensemble, "NPT") )
658	>	if (!strcasecmp(ensemble, "NVE")){
659	>	ensembleCase = NVE_ENS;
660	>	}
661	>	else if (!strcasecmp(ensemble, "NVT")){
662	>	ensembleCase = NVT_ENS;
663	>	}
664	>	else if (!strcasecmp(ensemble, "NPTi") \|\| !strcasecmp(ensemble, "NPT")){
665		ensembleCase = NPTi_ENS;
666	<	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
667	<	else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
668	<	else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
666	>	}
667	>	else if (!strcasecmp(ensemble, "NPTf")){
668	>	ensembleCase = NPTf_ENS;
669	>	}
670	>	else if (!strcasecmp(ensemble, "NPTxyz")){
671	>	ensembleCase = NPTxyz_ENS;
672	>	}
673		else{
674	<	sprintf( painCave.errMsg,
675	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
676	<	"reverting to NVE for this simulation.\n",
677	<	ensemble );
678	<	painCave.isFatal = 0;
679	<	simError();
680	<	strcpy( ensemble, "NVE" );
681	<	ensembleCase = NVE_ENS;
674	>	sprintf(painCave.errMsg,
675	>	"SimSetup Warning. Unrecognized Ensemble -> %s \n"
676	>	"\treverting to NVE for this simulation.\n",
677	>	ensemble);
678	>	painCave.isFatal = 0;
679	>	simError();
680	>	strcpy(ensemble, "NVE");
681	>	ensembleCase = NVE_ENS;
682		}
655	–
656	–	for(i=0; i<nInfo; i++){
657	–
658	–	strcpy( info[i].ensemble, ensemble );
683
684	+	for (i = 0; i < nInfo; i++){
685	+	strcpy(info[i].ensemble, ensemble);
686	+
687		// get the mixing rule
688
689	<	strcpy( info[i].mixingRule, globals->getMixingRule() );
689	>	strcpy(info[i].mixingRule, globals->getMixingRule());
690		info[i].usePBC = globals->getPBC();
691		}
692	<
692	>
693		// get the components and calculate the tot_nMol and indvidual n_mol
694	<
694	>
695		the_components = globals->getComponents();
696		components_nmol = new int[n_components];
697
698
699	<	if( !globals->haveNMol() ){
699	>	if (!globals->haveNMol()){
700		// we don't have the total number of molecules, so we assume it is
701		// given in each component
702
703		tot_nmol = 0;
704	<	for( i=0; i<n_components; i++ ){
705	<
706	<	if( !the_components[i]->haveNMol() ){
707	<	// we have a problem
708	<	sprintf( painCave.errMsg,
709	<	"SimSetup Error. No global NMol or component NMol"
710	<	" given. Cannot calculate the number of atoms.\n" );
711	<	painCave.isFatal = 1;
685	<	simError();
704	>	for (i = 0; i < n_components; i++){
705	>	if (!the_components[i]->haveNMol()){
706	>	// we have a problem
707	>	sprintf(painCave.errMsg,
708	>	"SimSetup Error. No global NMol or component NMol given.\n"
709	>	"\tCannot calculate the number of atoms.\n");
710	>	painCave.isFatal = 1;
711	>	simError();
712		}
713
714		tot_nmol += the_components[i]->getNMol();
#	Line 690 \| Line 716 \| void SimSetup::gatherInfo( void ){
716		}
717		}
718		else{
719	<	sprintf( painCave.errMsg,
720	<	"SimSetup error.\n"
721	<	"\tSorry, the ability to specify total"
722	<	" nMols and then give molfractions in the components\n"
723	<	"\tis not currently supported."
724	<	" Please give nMol in the components.\n" );
719	>	sprintf(painCave.errMsg,
720	>	"SimSetup error.\n"
721	>	"\tSorry, the ability to specify total"
722	>	" nMols and then give molfractions in the components\n"
723	>	"\tis not currently supported."
724	>	" Please give nMol in the components.\n");
725		painCave.isFatal = 1;
726		simError();
727		}
728
729	+	//check whether sample time, status time, thermal time and reset time are divisble by dt
730	+	if (!isDivisible(globals->getSampleTime(), globals->getDt())){
731	+	sprintf(painCave.errMsg,
732	+	"Sample time is not divisible by dt.\n"
733	+	"\tThis will result in samples that are not uniformly\n"
734	+	"\tdistributed in time. If this is a problem, change\n"
735	+	"\tyour sampleTime variable.\n");
736	+	painCave.isFatal = 0;
737	+	simError();
738	+	}
739	+
740	+	if (globals->haveStatusTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
741	+	sprintf(painCave.errMsg,
742	+	"Status time is not divisible by dt.\n"
743	+	"\tThis will result in status reports that are not uniformly\n"
744	+	"\tdistributed in time. If this is a problem, change \n"
745	+	"\tyour statusTime variable.\n");
746	+	painCave.isFatal = 0;
747	+	simError();
748	+	}
749	+
750	+	if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
751	+	sprintf(painCave.errMsg,
752	+	"Thermal time is not divisible by dt.\n"
753	+	"\tThis will result in thermalizations that are not uniformly\n"
754	+	"\tdistributed in time. If this is a problem, change \n"
755	+	"\tyour thermalTime variable.\n");
756	+	painCave.isFatal = 0;
757	+	simError();
758	+	}
759	+
760	+	if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
761	+	sprintf(painCave.errMsg,
762	+	"Reset time is not divisible by dt.\n"
763	+	"\tThis will result in integrator resets that are not uniformly\n"
764	+	"\tdistributed in time. If this is a problem, change\n"
765	+	"\tyour resetTime variable.\n");
766	+	painCave.isFatal = 0;
767	+	simError();
768	+	}
769	+
770		// set the status, sample, and thermal kick times
704	–
705	–	for(i=0; i<nInfo; i++){
771
772	<	if( globals->haveSampleTime() ){
772	>	for (i = 0; i < nInfo; i++){
773	>	if (globals->haveSampleTime()){
774		info[i].sampleTime = globals->getSampleTime();
775		info[i].statusTime = info[i].sampleTime;
776		info[i].thermalTime = info[i].sampleTime;
#	Line 714 \| Line 780 \| void SimSetup::gatherInfo( void ){
780		info[i].statusTime = info[i].sampleTime;
781		info[i].thermalTime = info[i].sampleTime;
782		}
783	<
784	<	if( globals->haveStatusTime() ){
783	>
784	>	if (globals->haveStatusTime()){
785		info[i].statusTime = globals->getStatusTime();
786		}
787	<
788	<	if( globals->haveThermalTime() ){
787	>
788	>	if (globals->haveThermalTime()){
789		info[i].thermalTime = globals->getThermalTime();
790		}
791
792	+	info[i].resetIntegrator = 0;
793	+	if( globals->haveResetTime() ){
794	+	info[i].resetTime = globals->getResetTime();
795	+	info[i].resetIntegrator = 1;
796	+	}
797	+
798		// check for the temperature set flag
799	+
800	+	if (globals->haveTempSet())
801	+	info[i].setTemp = globals->getTempSet();
802
803	<	if( globals->haveTempSet() ) info[i].setTemp = globals->getTempSet();
803	>	// check for the extended State init
804	>
805	>	info[i].useInitXSstate = globals->getUseInitXSstate();
806	>	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
807
730	–	// get some of the tricky things that may still be in the globals
731	–
732	–	double boxVector[3];
733	–	if( globals->haveBox() ){
734	–	boxVector[0] = globals->getBox();
735	–	boxVector[1] = globals->getBox();
736	–	boxVector[2] = globals->getBox();
737	–
738	–	info[i].setBox( boxVector );
739	–	}
740	–	else if( globals->haveDensity() ){
741	–
742	–	double vol;
743	–	vol = (double)tot_nmol / globals->getDensity();
744	–	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
745	–	boxVector[1] = boxVector[0];
746	–	boxVector[2] = boxVector[0];
747	–
748	–	info[i].setBox( boxVector );
808		}
809	<	else{
810	<	if( !globals->haveBoxX() ){
811	<	sprintf( painCave.errMsg,
812	<	"SimSetup error, no periodic BoxX size given.\n" );
813	<	painCave.isFatal = 1;
814	<	simError();
809	>
810	>	//setup seed for random number generator
811	>	int seedValue;
812	>
813	>	if (globals->haveSeed()){
814	>	seedValue = globals->getSeed();
815	>
816	>	if(seedValue / 1E9 == 0){
817	>	sprintf(painCave.errMsg,
818	>	"Seed for sprng library should contain at least 9 digits\n"
819	>	"OOPSE will generate a seed for user\n");
820	>	painCave.isFatal = 0;
821	>	simError();
822	>
823	>	//using seed generated by system instead of invalid seed set by user
824	>	#ifndef IS_MPI
825	>	seedValue = make_sprng_seed();
826	>	#else
827	>	if (worldRank == 0){
828	>	seedValue = make_sprng_seed();
829		}
830	<	boxVector[0] = globals->getBoxX();
831	<
759	<	if( !globals->haveBoxY() ){
760	<	sprintf( painCave.errMsg,
761	<	"SimSetup error, no periodic BoxY size given.\n" );
762	<	painCave.isFatal = 1;
763	<	simError();
764	<	}
765	<	boxVector[1] = globals->getBoxY();
766	<
767	<	if( !globals->haveBoxZ() ){
768	<	sprintf( painCave.errMsg,
769	<	"SimSetup error, no periodic BoxZ size given.\n" );
770	<	painCave.isFatal = 1;
771	<	simError();
772	<	}
773	<	boxVector[2] = globals->getBoxZ();
774	<
775	<	info[i].setBox( boxVector );
830	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
831	>	#endif
832		}
833	+	}//end of if branch of globals->haveSeed()
834	+	else{
835	+
836	+	#ifndef IS_MPI
837	+	seedValue = make_sprng_seed();
838	+	#else
839	+	if (worldRank == 0){
840	+	seedValue = make_sprng_seed();
841	+	}
842	+	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
843	+	#endif
844	+	}//end of globals->haveSeed()
845
846	+	for (int i = 0; i < nInfo; i++){
847	+	info[i].setSeed(seedValue);
848		}
849	<
849	>
850		#ifdef IS_MPI
851	<	strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" );
851	>	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
852		MPIcheckPoint();
853		#endif // is_mpi
784	–
854		}
855
856
857	<	void SimSetup::finalInfoCheck( void ){
857	>	void SimSetup::finalInfoCheck(void){
858		int index;
859		int usesDipoles;
860		int i;
861
862	<	for(i=0; i<nInfo; i++){
862	>	for (i = 0; i < nInfo; i++){
863		// check electrostatic parameters
864	<
864	>
865		index = 0;
866		usesDipoles = 0;
867	<	while( (index < info[i].n_atoms) && !usesDipoles ){
867	>	while ((index < info[i].n_atoms) && !usesDipoles){
868		usesDipoles = (info[i].atoms[index])->hasDipole();
869		index++;
870		}
871	<
871	>
872		#ifdef IS_MPI
873		int myUse = usesDipoles;
874	<	MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD );
874	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
875		#endif //is_mpi
876	<
876	>
877		double theEcr, theEst;
878	<
879	<	if (globals->getUseRF() ) {
878	>
879	>	if (globals->getUseRF()){
880		info[i].useReactionField = 1;
881	<
882	<	if( !globals->haveECR() ){
883	<	sprintf( painCave.errMsg,
884	<	"SimSetup Warning: using default value of 1/2 the smallest "
885	<	"box length for the electrostaticCutoffRadius.\n"
886	<	"I hope you have a very fast processor!\n");
887	<	painCave.isFatal = 0;
888	<	simError();
889	<	double smallest;
821	<	smallest = info[i].boxL[0];
822	<	if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1];
823	<	if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2];
824	<	theEcr = 0.5 * smallest;
825	<	} else {
826	<	theEcr = globals->getECR();
881	>
882	>	if (!globals->haveECR()){
883	>	sprintf(painCave.errMsg,
884	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
885	>	"\tOOPSE will use a default value of 15.0 angstroms"
886	>	"\tfor the electrostaticCutoffRadius.\n");
887	>	painCave.isFatal = 0;
888	>	simError();
889	>	theEcr = 15.0;
890		}
891	<
892	<	if( !globals->haveEST() ){
830	<	sprintf( painCave.errMsg,
831	<	"SimSetup Warning: using default value of 0.05 * the "
832	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
833	<	);
834	<	painCave.isFatal = 0;
835	<	simError();
836	<	theEst = 0.05 * theEcr;
837	<	} else {
838	<	theEst= globals->getEST();
891	>	else{
892	>	theEcr = globals->getECR();
893		}
894	<
895	<	info[i].setEcr( theEcr, theEst );
896	<
897	<	if(!globals->haveDielectric() ){
898	<	sprintf( painCave.errMsg,
899	<	"SimSetup Error: You are trying to use Reaction Field without"
900	<	"setting a dielectric constant!\n"
901	<	);
902	<	painCave.isFatal = 1;
903	<	simError();
904	<	}
905	<	info[i].dielectric = globals->getDielectric();
906	<	}
907	<	else {
908	<	if (usesDipoles) {
909	<
910	<	if( !globals->haveECR() ){
911	<	sprintf( painCave.errMsg,
912	<	"SimSetup Warning: using default value of 1/2 the smallest "
913	<	"box length for the electrostaticCutoffRadius.\n"
914	<	"I hope you have a very fast processor!\n");
894	>
895	>	if (!globals->haveEST()){
896	>	sprintf(painCave.errMsg,
897	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
898	>	"\tOOPSE will use a default value of\n"
899	>	"\t0.05 * electrostaticCutoffRadius\n"
900	>	"\tfor the electrostaticSkinThickness\n");
901	>	painCave.isFatal = 0;
902	>	simError();
903	>	theEst = 0.05 * theEcr;
904	>	}
905	>	else{
906	>	theEst = globals->getEST();
907	>	}
908	>
909	>	info[i].setDefaultEcr(theEcr, theEst);
910	>
911	>	if (!globals->haveDielectric()){
912	>	sprintf(painCave.errMsg,
913	>	"SimSetup Error: No Dielectric constant was set.\n"
914	>	"\tYou are trying to use Reaction Field without"
915	>	"\tsetting a dielectric constant!\n");
916	>	painCave.isFatal = 1;
917	>	simError();
918	>	}
919	>	info[i].dielectric = globals->getDielectric();
920	>	}
921	>	else{
922	>	if (usesDipoles){
923	>	if (!globals->haveECR()){
924	>	sprintf(painCave.errMsg,
925	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
926	>	"\tOOPSE will use a default value of 15.0 angstroms"
927	>	"\tfor the electrostaticCutoffRadius.\n");
928		painCave.isFatal = 0;
929		simError();
930	<	double smallest;
931	<	smallest = info[i].boxL[0];
932	<	if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1];
933	<	if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2];
934	<	theEcr = 0.5 * smallest;
868	<	} else {
869	<	theEcr = globals->getECR();
870	<	}
930	>	theEcr = 15.0;
931	>	}
932	>	else{
933	>	theEcr = globals->getECR();
934	>	}
935
936	<	if( !globals->haveEST() ){
937	<	sprintf( painCave.errMsg,
938	<	"SimSetup Warning: using default value of 0.05 * the "
939	<	"electrostaticCutoffRadius for the "
940	<	"electrostaticSkinThickness\n"
941	<	);
942	<	painCave.isFatal = 0;
943	<	simError();
944	<	theEst = 0.05 * theEcr;
945	<	} else {
946	<	theEst= globals->getEST();
947	<	}
936	>	if (!globals->haveEST()){
937	>	sprintf(painCave.errMsg,
938	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
939	>	"\tOOPSE will use a default value of\n"
940	>	"\t0.05 * electrostaticCutoffRadius\n"
941	>	"\tfor the electrostaticSkinThickness\n");
942	>	painCave.isFatal = 0;
943	>	simError();
944	>	theEst = 0.05 * theEcr;
945	>	}
946	>	else{
947	>	theEst = globals->getEST();
948	>	}
949
950	<	info[i].setEcr( theEcr, theEst );
950	>	info[i].setDefaultEcr(theEcr, theEst);
951		}
952	<	}
952	>	}
953		}
889	–
954		#ifdef IS_MPI
955	<	strcpy( checkPointMsg, "post processing checks out" );
955	>	strcpy(checkPointMsg, "post processing checks out");
956		MPIcheckPoint();
957		#endif // is_mpi
894	–
958		}
896	–
897	–	void SimSetup::initSystemCoords( void ){
898	–	int i;
959
960	+	void SimSetup::initSystemCoords(void){
961	+	int i;
962	+
963		char* inName;
964
965	<	std::cerr << "Setting atom Coords\n";
965	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
966
967	<	(info[0].getConfiguration())->createArrays( info[0].n_atoms );
968	<
969	<	for(i=0; i<info[0].n_atoms; i++) info[0].atoms[i]->setCoords();
970	<
908	<	if( globals->haveInitialConfig() ){
909	<
967	>	for (i = 0; i < info[0].n_atoms; i++)
968	>	info[0].atoms[i]->setCoords();
969	>
970	>	if (globals->haveInitialConfig()){
971		InitializeFromFile* fileInit;
972		#ifdef IS_MPI // is_mpi
973	<	if( worldRank == 0 ){
973	>	if (worldRank == 0){
974		#endif //is_mpi
975		inName = globals->getInitialConfig();
976	<	fileInit = new InitializeFromFile( inName );
976	>	fileInit = new InitializeFromFile(inName);
977		#ifdef IS_MPI
978	<	}else fileInit = new InitializeFromFile( NULL );
978	>	}
979	>	else
980	>	fileInit = new InitializeFromFile(NULL);
981		#endif
982	<	fileInit->readInit( info ); // default velocities on
983	<
982	>	fileInit->readInit(info); // default velocities on
983	>
984		delete fileInit;
985		}
986		else{
987
925	–	#ifdef IS_MPI
926	–
988		// no init from bass
989
990	<	sprintf( painCave.errMsg,
991	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
992	<	painCave.isFatal;
990	>	sprintf(painCave.errMsg,
991	>	"Cannot intialize a simulation without an initial configuration file.\n");
992	>	painCave.isFatal = 1;;
993		simError();
994
934	–	#else
935	–
936	–	initFromBass();
937	–
938	–
939	–	#endif
995		}
996	<
996	>
997		#ifdef IS_MPI
998	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
998	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
999		MPIcheckPoint();
1000		#endif // is_mpi
946	–
1001		}
1002
1003
1004	<	void SimSetup::makeOutNames( void ){
951	<
1004	>	void SimSetup::makeOutNames(void){
1005		int k;
1006
954	–
955	–	for(k=0; k<nInfo; k++){
1007
1008	+	for (k = 0; k < nInfo; k++){
1009		#ifdef IS_MPI
1010	<	if( worldRank == 0 ){
1010	>	if (worldRank == 0){
1011		#endif // is_mpi
1012	<
1013	<	if( globals->haveFinalConfig() ){
1014	<	strcpy( info[k].finalName, globals->getFinalConfig() );
1012	>
1013	>	if (globals->haveFinalConfig()){
1014	>	strcpy(info[k].finalName, globals->getFinalConfig());
1015		}
1016		else{
1017	<	strcpy( info[k].finalName, inFileName );
1018	<	char* endTest;
1019	<	int nameLength = strlen( info[k].finalName );
1020	<	endTest = &(info[k].finalName[nameLength - 5]);
1021	<	if( !strcmp( endTest, ".bass" ) ){
1022	<	strcpy( endTest, ".eor" );
1023	<	}
1024	<	else if( !strcmp( endTest, ".BASS" ) ){
1025	<	strcpy( endTest, ".eor" );
1026	<	}
1027	<	else{
1028	<	endTest = &(info[k].finalName[nameLength - 4]);
1029	<	if( !strcmp( endTest, ".bss" ) ){
1030	<	strcpy( endTest, ".eor" );
1031	<	}
1032	<	else if( !strcmp( endTest, ".mdl" ) ){
1033	<	strcpy( endTest, ".eor" );
1034	<	}
1035	<	else{
1036	<	strcat( info[k].finalName, ".eor" );
1037	<	}
1038	<	}
1017	>	strcpy(info[k].finalName, inFileName);
1018	>	char* endTest;
1019	>	int nameLength = strlen(info[k].finalName);
1020	>	endTest = &(info[k].finalName[nameLength - 5]);
1021	>	if (!strcmp(endTest, ".bass")){
1022	>	strcpy(endTest, ".eor");
1023	>	}
1024	>	else if (!strcmp(endTest, ".BASS")){
1025	>	strcpy(endTest, ".eor");
1026	>	}
1027	>	else{
1028	>	endTest = &(info[k].finalName[nameLength - 4]);
1029	>	if (!strcmp(endTest, ".bss")){
1030	>	strcpy(endTest, ".eor");
1031	>	}
1032	>	else if (!strcmp(endTest, ".mdl")){
1033	>	strcpy(endTest, ".eor");
1034	>	}
1035	>	else{
1036	>	strcat(info[k].finalName, ".eor");
1037	>	}
1038	>	}
1039		}
1040	<
1040	>
1041		// make the sample and status out names
1042	<
1043	<	strcpy( info[k].sampleName, inFileName );
1042	>
1043	>	strcpy(info[k].sampleName, inFileName);
1044		char* endTest;
1045	<	int nameLength = strlen( info[k].sampleName );
1045	>	int nameLength = strlen(info[k].sampleName);
1046		endTest = &(info[k].sampleName[nameLength - 5]);
1047	<	if( !strcmp( endTest, ".bass" ) ){
1048	<	strcpy( endTest, ".dump" );
1047	>	if (!strcmp(endTest, ".bass")){
1048	>	strcpy(endTest, ".dump");
1049		}
1050	<	else if( !strcmp( endTest, ".BASS" ) ){
1051	<	strcpy( endTest, ".dump" );
1050	>	else if (!strcmp(endTest, ".BASS")){
1051	>	strcpy(endTest, ".dump");
1052		}
1053		else{
1054	<	endTest = &(info[k].sampleName[nameLength - 4]);
1055	<	if( !strcmp( endTest, ".bss" ) ){
1056	<	strcpy( endTest, ".dump" );
1057	<	}
1058	<	else if( !strcmp( endTest, ".mdl" ) ){
1059	<	strcpy( endTest, ".dump" );
1060	<	}
1061	<	else{
1062	<	strcat( info[k].sampleName, ".dump" );
1063	<	}
1054	>	endTest = &(info[k].sampleName[nameLength - 4]);
1055	>	if (!strcmp(endTest, ".bss")){
1056	>	strcpy(endTest, ".dump");
1057	>	}
1058	>	else if (!strcmp(endTest, ".mdl")){
1059	>	strcpy(endTest, ".dump");
1060	>	}
1061	>	else{
1062	>	strcat(info[k].sampleName, ".dump");
1063	>	}
1064		}
1065	<
1066	<	strcpy( info[k].statusName, inFileName );
1067	<	nameLength = strlen( info[k].statusName );
1065	>
1066	>	strcpy(info[k].statusName, inFileName);
1067	>	nameLength = strlen(info[k].statusName);
1068		endTest = &(info[k].statusName[nameLength - 5]);
1069	<	if( !strcmp( endTest, ".bass" ) ){
1070	<	strcpy( endTest, ".stat" );
1069	>	if (!strcmp(endTest, ".bass")){
1070	>	strcpy(endTest, ".stat");
1071		}
1072	<	else if( !strcmp( endTest, ".BASS" ) ){
1073	<	strcpy( endTest, ".stat" );
1072	>	else if (!strcmp(endTest, ".BASS")){
1073	>	strcpy(endTest, ".stat");
1074		}
1075		else{
1076	<	endTest = &(info[k].statusName[nameLength - 4]);
1077	<	if( !strcmp( endTest, ".bss" ) ){
1078	<	strcpy( endTest, ".stat" );
1079	<	}
1080	<	else if( !strcmp( endTest, ".mdl" ) ){
1081	<	strcpy( endTest, ".stat" );
1082	<	}
1083	<	else{
1084	<	strcat( info[k].statusName, ".stat" );
1085	<	}
1076	>	endTest = &(info[k].statusName[nameLength - 4]);
1077	>	if (!strcmp(endTest, ".bss")){
1078	>	strcpy(endTest, ".stat");
1079	>	}
1080	>	else if (!strcmp(endTest, ".mdl")){
1081	>	strcpy(endTest, ".stat");
1082	>	}
1083	>	else{
1084	>	strcat(info[k].statusName, ".stat");
1085	>	}
1086		}
1087	<
1087	>
1088		#ifdef IS_MPI
1089	+
1090		}
1091		#endif // is_mpi
1092		}
1093		}
1094
1095
1096	<	void SimSetup::sysObjectsCreation( void ){
1097	<
1098	<	int i,k;
1046	<
1096	>	void SimSetup::sysObjectsCreation(void){
1097	>	int i, k;
1098	>
1099		// create the forceField
1100
1101		createFF();
#	Line 1058 \| Line 1110 \| void SimSetup::sysObjectsCreation( void ){
1110
1111		#ifdef IS_MPI
1112		// divide the molecules among the processors
1113	<
1113	>
1114		mpiMolDivide();
1115		#endif //is_mpi
1116	<
1116	>
1117		// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1118	<
1118	>
1119		makeSysArrays();
1120
1121		// make and initialize the molecules (all but atomic coordinates)
1122	<
1122	>
1123		makeMolecules();
1124	<
1125	<	for(k=0; k<nInfo; k++){
1124	>
1125	>	for (k = 0; k < nInfo; k++){
1126		info[k].identArray = new int[info[k].n_atoms];
1127	<	for(i=0; i<info[k].n_atoms; i++){
1127	>	for (i = 0; i < info[k].n_atoms; i++){
1128		info[k].identArray[i] = info[k].atoms[i]->getIdent();
1129		}
1130		}
1131		}
1132
1133
1134	<	void SimSetup::createFF( void ){
1134	>	void SimSetup::createFF(void){
1135	>	switch (ffCase){
1136	>	case FF_DUFF:
1137	>	the_ff = new DUFF();
1138	>	break;
1139
1140	<	switch( ffCase ){
1140	>	case FF_LJ:
1141	>	the_ff = new LJFF();
1142	>	break;
1143
1144	<	case FF_DUFF:
1145	<	the_ff = new DUFF();
1146	<	break;
1144	>	case FF_EAM:
1145	>	the_ff = new EAM_FF();
1146	>	break;
1147
1148	<	case FF_LJ:
1149	<	the_ff = new LJFF();
1150	<	break;
1148	>	case FF_H2O:
1149	>	the_ff = new WATER();
1150	>	break;
1151
1152	<	case FF_EAM:
1153	<	the_ff = new EAM_FF();
1154	<	break;
1155	<
1156	<	default:
1099	<	sprintf( painCave.errMsg,
1100	<	"SimSetup Error. Unrecognized force field in case statement.\n");
1101	<	painCave.isFatal = 1;
1102	<	simError();
1152	>	default:
1153	>	sprintf(painCave.errMsg,
1154	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1155	>	painCave.isFatal = 1;
1156	>	simError();
1157		}
1158
1159		#ifdef IS_MPI
1160	<	strcpy( checkPointMsg, "ForceField creation successful" );
1160	>	strcpy(checkPointMsg, "ForceField creation successful");
1161		MPIcheckPoint();
1162		#endif // is_mpi
1109	–
1163		}
1164
1165
1166	<	void SimSetup::compList( void ){
1114	<
1166	>	void SimSetup::compList(void){
1167		int i;
1168		char* id;
1169		LinkedMolStamp* headStamp = new LinkedMolStamp();
1170		LinkedMolStamp* currentStamp = NULL;
1171	<	comp_stamps = new MoleculeStamp*[n_components];
1172	<
1171	>	comp_stamps = new MoleculeStamp * [n_components];
1172	>
1173		// make an array of molecule stamps that match the components used.
1174		// also extract the used stamps out into a separate linked list
1175	<
1176	<	for(i=0; i<nInfo; i++){
1175	>
1176	>	for (i = 0; i < nInfo; i++){
1177		info[i].nComponents = n_components;
1178		info[i].componentsNmol = components_nmol;
1179		info[i].compStamps = comp_stamps;
1180		info[i].headStamp = headStamp;
1181		}
1130	–
1182
1132	–	for( i=0; i<n_components; i++ ){
1183
1184	+	for (i = 0; i < n_components; i++){
1185		id = the_components[i]->getType();
1186		comp_stamps[i] = NULL;
1187	<
1187	>
1188		// check to make sure the component isn't already in the list
1189
1190	<	comp_stamps[i] = headStamp->match( id );
1191	<	if( comp_stamps[i] == NULL ){
1141	<
1190	>	comp_stamps[i] = headStamp->match(id);
1191	>	if (comp_stamps[i] == NULL){
1192		// extract the component from the list;
1193	<
1194	<	currentStamp = stamps->extractMolStamp( id );
1195	<	if( currentStamp == NULL ){
1196	<	sprintf( painCave.errMsg,
1197	<	"SimSetup error: Component \"%s\" was not found in the "
1198	<	"list of declared molecules\n",
1199	<	id );
1200	<	painCave.isFatal = 1;
1201	<	simError();
1193	>
1194	>	currentStamp = stamps->extractMolStamp(id);
1195	>	if (currentStamp == NULL){
1196	>	sprintf(painCave.errMsg,
1197	>	"SimSetup error: Component \"%s\" was not found in the "
1198	>	"list of declared molecules\n",
1199	>	id);
1200	>	painCave.isFatal = 1;
1201	>	simError();
1202		}
1203	<
1204	<	headStamp->add( currentStamp );
1205	<	comp_stamps[i] = headStamp->match( id );
1203	>
1204	>	headStamp->add(currentStamp);
1205	>	comp_stamps[i] = headStamp->match(id);
1206		}
1207		}
1208
1209		#ifdef IS_MPI
1210	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
1210	>	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1211		MPIcheckPoint();
1212		#endif // is_mpi
1213	+	}
1214
1215	+	void SimSetup::calcSysValues(void){
1216	+	int i;
1217
1218	<	}
1218	>	int* molMembershipArray;
1219
1167	–	void SimSetup::calcSysValues( void ){
1168	–	int i, j, k;
1169	–
1170	–	int *molMembershipArray;
1171	–
1220		tot_atoms = 0;
1221		tot_bonds = 0;
1222		tot_bends = 0;
1223		tot_torsions = 0;
1224	<	for( i=0; i<n_components; i++ ){
1225	<
1226	<	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1227	<	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1180	<	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1224	>	for (i = 0; i < n_components; i++){
1225	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1226	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1227	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1228		tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1229		}
1230	<
1230	>
1231		tot_SRI = tot_bonds + tot_bends + tot_torsions;
1232		molMembershipArray = new int[tot_atoms];
1233	<
1234	<	for(i=0; i<nInfo; i++){
1233	>
1234	>	for (i = 0; i < nInfo; i++){
1235		info[i].n_atoms = tot_atoms;
1236		info[i].n_bonds = tot_bonds;
1237		info[i].n_bends = tot_bends;
1238		info[i].n_torsions = tot_torsions;
1239		info[i].n_SRI = tot_SRI;
1240		info[i].n_mol = tot_nmol;
1241	<
1241	>
1242		info[i].molMembershipArray = molMembershipArray;
1243	<	}
1243	>	}
1244		}
1245
1246		#ifdef IS_MPI
1247
1248	<	void SimSetup::mpiMolDivide( void ){
1202	<
1248	>	void SimSetup::mpiMolDivide(void){
1249		int i, j, k;
1250		int localMol, allMol;
1251		int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1252
1253	<	mpiSim = new mpiSimulation( info );
1254	<
1253	>	mpiSim = new mpiSimulation(info);
1254	>
1255		globalIndex = mpiSim->divideLabor();
1256
1257		// set up the local variables
1258	<
1258	>
1259		mol2proc = mpiSim->getMolToProcMap();
1260		molCompType = mpiSim->getMolComponentType();
1261	<
1261	>
1262		allMol = 0;
1263		localMol = 0;
1264		local_atoms = 0;
#	Line 1222 \| Line 1268 \| void SimSetup::mpiMolDivide( void ){
1268		globalAtomIndex = 0;
1269
1270
1271	<	for( i=0; i<n_components; i++ ){
1272	<
1273	<	for( j=0; j<components_nmol[i]; j++ ){
1274	<
1275	<	if( mol2proc[allMol] == worldRank ){
1276	<
1277	<	local_atoms += comp_stamps[i]->getNAtoms();
1278	<	local_bonds += comp_stamps[i]->getNBonds();
1233	<	local_bends += comp_stamps[i]->getNBends();
1234	<	local_torsions += comp_stamps[i]->getNTorsions();
1235	<	localMol++;
1271	>	for (i = 0; i < n_components; i++){
1272	>	for (j = 0; j < components_nmol[i]; j++){
1273	>	if (mol2proc[allMol] == worldRank){
1274	>	local_atoms += comp_stamps[i]->getNAtoms();
1275	>	local_bonds += comp_stamps[i]->getNBonds();
1276	>	local_bends += comp_stamps[i]->getNBends();
1277	>	local_torsions += comp_stamps[i]->getNTorsions();
1278	>	localMol++;
1279		}
1280	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1280	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1281		info[0].molMembershipArray[globalAtomIndex] = allMol;
1282		globalAtomIndex++;
1283		}
1284
1285	<	allMol++;
1285	>	allMol++;
1286		}
1287		}
1288		local_SRI = local_bonds + local_bends + local_torsions;
1289	<
1289	>
1290		info[0].n_atoms = mpiSim->getMyNlocal();
1291	<
1292	<	if( local_atoms != info[0].n_atoms ){
1293	<	sprintf( painCave.errMsg,
1294	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1295	<	" localAtom (%d) are not equal.\n",
1296	<	info[0].n_atoms,
1254	<	local_atoms );
1291	>
1292	>	if (local_atoms != info[0].n_atoms){
1293	>	sprintf(painCave.errMsg,
1294	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1295	>	"\tlocalAtom (%d) are not equal.\n",
1296	>	info[0].n_atoms, local_atoms);
1297		painCave.isFatal = 1;
1298		simError();
1299		}
#	Line 1262 \| Line 1304 \| void SimSetup::mpiMolDivide( void ){
1304		info[0].n_SRI = local_SRI;
1305		info[0].n_mol = localMol;
1306
1307	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
1307	>	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1308		MPIcheckPoint();
1309		}
1310	<
1310	>
1311		#endif // is_mpi
1312
1313
1314	<	void SimSetup::makeSysArrays( void ){
1315	<	int i, j, k, l;
1314	>	void SimSetup::makeSysArrays(void){
1315	>
1316	>	#ifndef IS_MPI
1317	>	int k, j;
1318	>	#endif // is_mpi
1319	>	int i, l;
1320
1321		Atom** the_atoms;
1322		Molecule* the_molecules;
1323		Exclude** the_excludes;
1324
1325	<
1326	<	for(l=0; l<nInfo; l++){
1281	<
1325	>
1326	>	for (l = 0; l < nInfo; l++){
1327		// create the atom and short range interaction arrays
1328	<
1329	<	the_atoms = new Atom*[info[l].n_atoms];
1328	>
1329	>	the_atoms = new Atom * [info[l].n_atoms];
1330		the_molecules = new Molecule[info[l].n_mol];
1331		int molIndex;
1332
1333		// initialize the molecule's stampID's
1334	<
1334	>
1335		#ifdef IS_MPI
1336	<
1337	<
1336	>
1337	>
1338		molIndex = 0;
1339	<	for(i=0; i<mpiSim->getTotNmol(); i++){
1340	<
1341	<	if(mol2proc[i] == worldRank ){
1342	<	the_molecules[molIndex].setStampID( molCompType[i] );
1343	<	the_molecules[molIndex].setMyIndex( molIndex );
1344	<	the_molecules[molIndex].setGlobalIndex( i );
1300	<	molIndex++;
1339	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1340	>	if (mol2proc[i] == worldRank){
1341	>	the_molecules[molIndex].setStampID(molCompType[i]);
1342	>	the_molecules[molIndex].setMyIndex(molIndex);
1343	>	the_molecules[molIndex].setGlobalIndex(i);
1344	>	molIndex++;
1345		}
1346		}
1347	<
1347	>
1348		#else // is_mpi
1349	<
1349	>
1350		molIndex = 0;
1351		globalAtomIndex = 0;
1352	<	for(i=0; i<n_components; i++){
1353	<	for(j=0; j<components_nmol[i]; j++ ){
1354	<	the_molecules[molIndex].setStampID( i );
1355	<	the_molecules[molIndex].setMyIndex( molIndex );
1356	<	the_molecules[molIndex].setGlobalIndex( molIndex );
1357	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1358	<	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1359	<	globalAtomIndex++;
1360	<	}
1361	<	molIndex++;
1352	>	for (i = 0; i < n_components; i++){
1353	>	for (j = 0; j < components_nmol[i]; j++){
1354	>	the_molecules[molIndex].setStampID(i);
1355	>	the_molecules[molIndex].setMyIndex(molIndex);
1356	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1357	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1358	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1359	>	globalAtomIndex++;
1360	>	}
1361	>	molIndex++;
1362		}
1363		}
1364	<
1365	<
1364	>
1365	>
1366		#endif // is_mpi
1367
1368
1369	<	if( info[l].n_SRI ){
1326	<
1369	>	if (info[l].n_SRI){
1370		Exclude::createArray(info[l].n_SRI);
1371	<	the_excludes = new Exclude*[info[l].n_SRI];
1372	<	for( int ex=0; ex<info[l].n_SRI; ex++){
1373	<	the_excludes[ex] = new Exclude(ex);
1371	>	the_excludes = new Exclude * [info[l].n_SRI];
1372	>	for (int ex = 0; ex < info[l].n_SRI; ex++){
1373	>	the_excludes[ex] = new Exclude(ex);
1374		}
1375		info[l].globalExcludes = new int;
1376		info[l].n_exclude = info[l].n_SRI;
1377		}
1378		else{
1379	<
1380	<	Exclude::createArray( 1 );
1338	<	the_excludes = new Exclude*;
1379	>	Exclude::createArray(1);
1380	>	the_excludes = new Exclude * ;
1381		the_excludes[0] = new Exclude(0);
1382	<	the_excludes[0]->setPair( 0,0 );
1382	>	the_excludes[0]->setPair(0, 0);
1383		info[l].globalExcludes = new int;
1384		info[l].globalExcludes[0] = 0;
1385		info[l].n_exclude = 0;
#	Line 1350 \| Line 1392 \| void SimSetup::makeSysArrays( void ){
1392		info[l].nGlobalExcludes = 0;
1393		info[l].excludes = the_excludes;
1394
1395	<	the_ff->setSimInfo( info );
1354	<
1395	>	the_ff->setSimInfo(info);
1396		}
1397		}
1398
1399	<	void SimSetup::makeIntegrator( void ){
1359	<
1399	>	void SimSetup::makeIntegrator(void){
1400		int k;
1401
1402	<	NVT<RealIntegrator>* myNVT = NULL;
1403	<	NPTi<RealIntegrator>* myNPTi = NULL;
1404	<	NPTf<RealIntegrator>* myNPTf = NULL;
1405	<	NPTim<RealIntegrator>* myNPTim = NULL;
1406	<	NPTfm<RealIntegrator>* myNPTfm = NULL;
1407	<
1408	<	for(k=0; k<nInfo; k++){
1409	<
1410	<	switch( ensembleCase ){
1411	<
1412	<	case NVE_ENS:
1413	<	if (globals->haveZconstraints()){
1414	<	setupZConstraint(info[k]);
1415	<	new ZConstraint<NVE<RealIntegrator> >( &(info[k]), the_ff );
1402	>	NVE<RealIntegrator>* myNVE = NULL;
1403	>	NVT<RealIntegrator>* myNVT = NULL;
1404	>	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1405	>	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1406	>	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1407	>
1408	>	for (k = 0; k < nInfo; k++){
1409	>	switch (ensembleCase){
1410	>	case NVE_ENS:
1411	>	if (globals->haveZconstraints()){
1412	>	setupZConstraint(info[k]);
1413	>	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1414	>	}
1415	>	else{
1416	>	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1417		}
1418	+
1419	+	info->the_integrator = myNVE;
1420	+	break;
1421
1422	<	else
1423	<	new NVE<RealIntegrator>( &(info[k]), the_ff );
1424	<	break;
1425	<
1426	<	case NVT_ENS:
1427	<	if (globals->haveZconstraints()){
1428	<	setupZConstraint(info[k]);
1385	<	myNVT = new ZConstraint<NVT<RealIntegrator> >( &(info[k]), the_ff );
1386	<	}
1387	<	else
1388	<	myNVT = new NVT<RealIntegrator>( &(info[k]), the_ff );
1422	>	case NVT_ENS:
1423	>	if (globals->haveZconstraints()){
1424	>	setupZConstraint(info[k]);
1425	>	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1426	>	}
1427	>	else
1428	>	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1429
1430	<	myNVT->setTargetTemp(globals->getTargetTemp());
1391	<
1392	<	if (globals->haveTauThermostat())
1393	<	myNVT->setTauThermostat(globals->getTauThermostat());
1394	<
1395	<	else {
1396	<	sprintf( painCave.errMsg,
1397	<	"SimSetup error: If you use the NVT\n"
1398	<	" ensemble, you must set tauThermostat.\n");
1399	<	painCave.isFatal = 1;
1400	<	simError();
1401	<	}
1402	<	break;
1403	<
1404	<	case NPTi_ENS:
1405	<	if (globals->haveZconstraints()){
1406	<	setupZConstraint(info[k]);
1407	<	myNPTi = new ZConstraint<NPTi<RealIntegrator> >( &(info[k]), the_ff );
1408	<	}
1409	<	else
1410	<	myNPTi = new NPTi<RealIntegrator>( &(info[k]), the_ff );
1430	>	myNVT->setTargetTemp(globals->getTargetTemp());
1431
1432	<	myNPTi->setTargetTemp( globals->getTargetTemp() );
1433	<
1434	<	if (globals->haveTargetPressure())
1435	<	myNPTi->setTargetPressure(globals->getTargetPressure());
1436	<	else {
1437	<	sprintf( painCave.errMsg,
1438	<	"SimSetup error: If you use a constant pressure\n"
1439	<	" ensemble, you must set targetPressure in the BASS file.\n");
1440	<	painCave.isFatal = 1;
1421	<	simError();
1422	<	}
1423	<
1424	<	if( globals->haveTauThermostat() )
1425	<	myNPTi->setTauThermostat( globals->getTauThermostat() );
1426	<	else{
1427	<	sprintf( painCave.errMsg,
1428	<	"SimSetup error: If you use an NPT\n"
1429	<	" ensemble, you must set tauThermostat.\n");
1430	<	painCave.isFatal = 1;
1431	<	simError();
1432	<	}
1433	<
1434	<	if( globals->haveTauBarostat() )
1435	<	myNPTi->setTauBarostat( globals->getTauBarostat() );
1436	<	else{
1437	<	sprintf( painCave.errMsg,
1438	<	"SimSetup error: If you use an NPT\n"
1439	<	" ensemble, you must set tauBarostat.\n");
1440	<	painCave.isFatal = 1;
1441	<	simError();
1442	<	}
1443	<	break;
1444	<
1445	<	case NPTf_ENS:
1446	<	if (globals->haveZconstraints()){
1447	<	setupZConstraint(info[k]);
1448	<	myNPTf = new ZConstraint<NPTf<RealIntegrator> >( &(info[k]), the_ff );
1449	<	}
1450	<	else
1451	<	myNPTf = new NPTf<RealIntegrator>( &(info[k]), the_ff );
1432	>	if (globals->haveTauThermostat())
1433	>	myNVT->setTauThermostat(globals->getTauThermostat());
1434	>	else{
1435	>	sprintf(painCave.errMsg,
1436	>	"SimSetup error: If you use the NVT\n"
1437	>	"\tensemble, you must set tauThermostat.\n");
1438	>	painCave.isFatal = 1;
1439	>	simError();
1440	>	}
1441
1442	<	myNPTf->setTargetTemp( globals->getTargetTemp());
1443	<
1455	<	if (globals->haveTargetPressure())
1456	<	myNPTf->setTargetPressure(globals->getTargetPressure());
1457	<	else {
1458	<	sprintf( painCave.errMsg,
1459	<	"SimSetup error: If you use a constant pressure\n"
1460	<	" ensemble, you must set targetPressure in the BASS file.\n");
1461	<	painCave.isFatal = 1;
1462	<	simError();
1463	<	}
1464	<
1465	<	if( globals->haveTauThermostat() )
1466	<	myNPTf->setTauThermostat( globals->getTauThermostat() );
1467	<	else{
1468	<	sprintf( painCave.errMsg,
1469	<	"SimSetup error: If you use an NPT\n"
1470	<	" ensemble, you must set tauThermostat.\n");
1471	<	painCave.isFatal = 1;
1472	<	simError();
1473	<	}
1474	<
1475	<	if( globals->haveTauBarostat() )
1476	<	myNPTf->setTauBarostat( globals->getTauBarostat() );
1477	<	else{
1478	<	sprintf( painCave.errMsg,
1479	<	"SimSetup error: If you use an NPT\n"
1480	<	" ensemble, you must set tauBarostat.\n");
1481	<	painCave.isFatal = 1;
1482	<	simError();
1483	<	}
1484	<	break;
1485	<
1486	<	case NPTim_ENS:
1487	<	if (globals->haveZconstraints()){
1488	<	setupZConstraint(info[k]);
1489	<	myNPTim = new ZConstraint<NPTim<RealIntegrator> >( &(info[k]), the_ff );
1490	<	}
1491	<	else
1492	<	myNPTim = new NPTim<RealIntegrator>( &(info[k]), the_ff );
1442	>	info->the_integrator = myNVT;
1443	>	break;
1444
1445	<	myNPTim->setTargetTemp( globals->getTargetTemp());
1446	<
1447	<	if (globals->haveTargetPressure())
1448	<	myNPTim->setTargetPressure(globals->getTargetPressure());
1449	<	else {
1450	<	sprintf( painCave.errMsg,
1451	<	"SimSetup error: If you use a constant pressure\n"
1501	<	" ensemble, you must set targetPressure in the BASS file.\n");
1502	<	painCave.isFatal = 1;
1503	<	simError();
1504	<	}
1505	<
1506	<	if( globals->haveTauThermostat() )
1507	<	myNPTim->setTauThermostat( globals->getTauThermostat() );
1508	<	else{
1509	<	sprintf( painCave.errMsg,
1510	<	"SimSetup error: If you use an NPT\n"
1511	<	" ensemble, you must set tauThermostat.\n");
1512	<	painCave.isFatal = 1;
1513	<	simError();
1514	<	}
1515	<
1516	<	if( globals->haveTauBarostat() )
1517	<	myNPTim->setTauBarostat( globals->getTauBarostat() );
1518	<	else{
1519	<	sprintf( painCave.errMsg,
1520	<	"SimSetup error: If you use an NPT\n"
1521	<	" ensemble, you must set tauBarostat.\n");
1522	<	painCave.isFatal = 1;
1523	<	simError();
1524	<	}
1525	<	break;
1526	<
1527	<	case NPTfm_ENS:
1528	<	if (globals->haveZconstraints()){
1529	<	setupZConstraint(info[k]);
1530	<	myNPTfm = new ZConstraint<NPTfm<RealIntegrator> >( &(info[k]), the_ff );
1531	<	}
1532	<	else
1533	<	myNPTfm = new NPTfm<RealIntegrator>( &(info[k]), the_ff );
1445	>	case NPTi_ENS:
1446	>	if (globals->haveZconstraints()){
1447	>	setupZConstraint(info[k]);
1448	>	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1449	>	}
1450	>	else
1451	>	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1452
1453	<	myNPTfm->setTargetTemp( globals->getTargetTemp());
1454	<
1455	<	if (globals->haveTargetPressure())
1456	<	myNPTfm->setTargetPressure(globals->getTargetPressure());
1457	<	else {
1458	<	sprintf( painCave.errMsg,
1459	<	"SimSetup error: If you use a constant pressure\n"
1460	<	" ensemble, you must set targetPressure in the BASS file.\n");
1461	<	painCave.isFatal = 1;
1462	<	simError();
1463	<	}
1464	<
1465	<	if( globals->haveTauThermostat() )
1466	<	myNPTfm->setTauThermostat( globals->getTauThermostat() );
1467	<	else{
1468	<	sprintf( painCave.errMsg,
1469	<	"SimSetup error: If you use an NPT\n"
1470	<	" ensemble, you must set tauThermostat.\n");
1471	<	painCave.isFatal = 1;
1472	<	simError();
1473	<	}
1474	<
1475	<	if( globals->haveTauBarostat() )
1476	<	myNPTfm->setTauBarostat( globals->getTauBarostat() );
1477	<	else{
1478	<	sprintf( painCave.errMsg,
1479	<	"SimSetup error: If you use an NPT\n"
1480	<	" ensemble, you must set tauBarostat.\n");
1481	<	painCave.isFatal = 1;
1482	<	simError();
1483	<	}
1484	<	break;
1485	<
1486	<	default:
1487	<	sprintf( painCave.errMsg,
1488	<	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1489	<	painCave.isFatal = 1;
1490	<	simError();
1453	>	myNPTi->setTargetTemp(globals->getTargetTemp());
1454	>
1455	>	if (globals->haveTargetPressure())
1456	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1457	>	else{
1458	>	sprintf(painCave.errMsg,
1459	>	"SimSetup error: If you use a constant pressure\n"
1460	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1461	>	painCave.isFatal = 1;
1462	>	simError();
1463	>	}
1464	>
1465	>	if (globals->haveTauThermostat())
1466	>	myNPTi->setTauThermostat(globals->getTauThermostat());
1467	>	else{
1468	>	sprintf(painCave.errMsg,
1469	>	"SimSetup error: If you use an NPT\n"
1470	>	"\tensemble, you must set tauThermostat.\n");
1471	>	painCave.isFatal = 1;
1472	>	simError();
1473	>	}
1474	>
1475	>	if (globals->haveTauBarostat())
1476	>	myNPTi->setTauBarostat(globals->getTauBarostat());
1477	>	else{
1478	>	sprintf(painCave.errMsg,
1479	>	"SimSetup error: If you use an NPT\n"
1480	>	"\tensemble, you must set tauBarostat.\n");
1481	>	painCave.isFatal = 1;
1482	>	simError();
1483	>	}
1484	>
1485	>	info->the_integrator = myNPTi;
1486	>	break;
1487	>
1488	>	case NPTf_ENS:
1489	>	if (globals->haveZconstraints()){
1490	>	setupZConstraint(info[k]);
1491	>	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1492	>	}
1493	>	else
1494	>	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1495	>
1496	>	myNPTf->setTargetTemp(globals->getTargetTemp());
1497	>
1498	>	if (globals->haveTargetPressure())
1499	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1500	>	else{
1501	>	sprintf(painCave.errMsg,
1502	>	"SimSetup error: If you use a constant pressure\n"
1503	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1504	>	painCave.isFatal = 1;
1505	>	simError();
1506	>	}
1507	>
1508	>	if (globals->haveTauThermostat())
1509	>	myNPTf->setTauThermostat(globals->getTauThermostat());
1510	>
1511	>	else{
1512	>	sprintf(painCave.errMsg,
1513	>	"SimSetup error: If you use an NPT\n"
1514	>	"\tensemble, you must set tauThermostat.\n");
1515	>	painCave.isFatal = 1;
1516	>	simError();
1517	>	}
1518	>
1519	>	if (globals->haveTauBarostat())
1520	>	myNPTf->setTauBarostat(globals->getTauBarostat());
1521	>
1522	>	else{
1523	>	sprintf(painCave.errMsg,
1524	>	"SimSetup error: If you use an NPT\n"
1525	>	"\tensemble, you must set tauBarostat.\n");
1526	>	painCave.isFatal = 1;
1527	>	simError();
1528	>	}
1529	>
1530	>	info->the_integrator = myNPTf;
1531	>	break;
1532	>
1533	>	case NPTxyz_ENS:
1534	>	if (globals->haveZconstraints()){
1535	>	setupZConstraint(info[k]);
1536	>	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1537	>	}
1538	>	else
1539	>	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1540	>
1541	>	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1542	>
1543	>	if (globals->haveTargetPressure())
1544	>	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1545	>	else{
1546	>	sprintf(painCave.errMsg,
1547	>	"SimSetup error: If you use a constant pressure\n"
1548	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1549	>	painCave.isFatal = 1;
1550	>	simError();
1551	>	}
1552	>
1553	>	if (globals->haveTauThermostat())
1554	>	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1555	>	else{
1556	>	sprintf(painCave.errMsg,
1557	>	"SimSetup error: If you use an NPT\n"
1558	>	"\tensemble, you must set tauThermostat.\n");
1559	>	painCave.isFatal = 1;
1560	>	simError();
1561	>	}
1562	>
1563	>	if (globals->haveTauBarostat())
1564	>	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1565	>	else{
1566	>	sprintf(painCave.errMsg,
1567	>	"SimSetup error: If you use an NPT\n"
1568	>	"\tensemble, you must set tauBarostat.\n");
1569	>	painCave.isFatal = 1;
1570	>	simError();
1571	>	}
1572	>
1573	>	info->the_integrator = myNPTxyz;
1574	>	break;
1575	>
1576	>	default:
1577	>	sprintf(painCave.errMsg,
1578	>	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1579	>	painCave.isFatal = 1;
1580	>	simError();
1581		}
1582		}
1583		}
1584
1585	<	void SimSetup::initFortran( void ){
1578	<
1585	>	void SimSetup::initFortran(void){
1586		info[0].refreshSim();
1587	<
1588	<	if( !strcmp( info[0].mixingRule, "standard") ){
1589	<	the_ff->initForceField( LB_MIXING_RULE );
1587	>
1588	>	if (!strcmp(info[0].mixingRule, "standard")){
1589	>	the_ff->initForceField(LB_MIXING_RULE);
1590		}
1591	<	else if( !strcmp( info[0].mixingRule, "explicit") ){
1592	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
1591	>	else if (!strcmp(info[0].mixingRule, "explicit")){
1592	>	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1593		}
1594		else{
1595	<	sprintf( painCave.errMsg,
1596	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
1590	<	info[0].mixingRule );
1595	>	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1596	>	info[0].mixingRule);
1597		painCave.isFatal = 1;
1598		simError();
1599		}
1600
1601
1602		#ifdef IS_MPI
1603	<	strcpy( checkPointMsg,
1598	<	"Successfully intialized the mixingRule for Fortran." );
1603	>	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1604		MPIcheckPoint();
1605		#endif // is_mpi
1601	–
1606		}
1607
1608	<	void SimSetup::setupZConstraint(SimInfo& theInfo)
1609	<	{
1610	<	int nZConstraints;
1607	<	ZconStamp** zconStamp;
1608	<
1609	<	if(globals->haveZconstraintTime()){
1610	<
1611	<	//add sample time of z-constraint into SimInfo's property list
1612	<	DoubleData* zconsTimeProp = new DoubleData();
1613	<	zconsTimeProp->setID(ZCONSTIME_ID);
1614	<	zconsTimeProp->setData(globals->getZconsTime());
1615	<	theInfo.addProperty(zconsTimeProp);
1616	<	}
1617	<	else{
1618	<	sprintf( painCave.errMsg,
1619	<	"ZConstraint error: If you use an ZConstraint\n"
1620	<	" , you must set sample time.\n");
1621	<	painCave.isFatal = 1;
1622	<	simError();
1623	<	}
1608	>	void SimSetup::setupZConstraint(SimInfo& theInfo){
1609	>	int nZConstraints;
1610	>	ZconStamp** zconStamp;
1611
1612	<	//
1613	<	nZConstraints = globals->getNzConstraints();
1614	<	zconStamp = globals->getZconStamp();
1615	<	ZConsParaItem tempParaItem;
1612	>	if (globals->haveZconstraintTime()){
1613	>	//add sample time of z-constraint into SimInfo's property list
1614	>	DoubleData* zconsTimeProp = new DoubleData();
1615	>	zconsTimeProp->setID(ZCONSTIME_ID);
1616	>	zconsTimeProp->setData(globals->getZconsTime());
1617	>	theInfo.addProperty(zconsTimeProp);
1618	>	}
1619	>	else{
1620	>	sprintf(painCave.errMsg,
1621	>	"ZConstraint error: If you use a ZConstraint,\n"
1622	>	"\tyou must set zconsTime.\n");
1623	>	painCave.isFatal = 1;
1624	>	simError();
1625	>	}
1626
1627	<	ZConsParaData* zconsParaData = new ZConsParaData();
1628	<	zconsParaData->setID(ZCONSPARADATA_ID);
1629	<
1630	<	for(int i = 0; i < nZConstraints; i++){
1627	>	//push zconsTol into siminfo, if user does not specify
1628	>	//value for zconsTol, a default value will be used
1629	>	DoubleData* zconsTol = new DoubleData();
1630	>	zconsTol->setID(ZCONSTOL_ID);
1631	>	if (globals->haveZconsTol()){
1632	>	zconsTol->setData(globals->getZconsTol());
1633	>	}
1634	>	else{
1635	>	double defaultZConsTol = 0.01;
1636	>	sprintf(painCave.errMsg,
1637	>	"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1638	>	"\tOOPSE will use a default value of %f.\n"
1639	>	"\tTo set the tolerance, use the zconsTol variable.\n",
1640	>	defaultZConsTol);
1641	>	painCave.isFatal = 0;
1642	>	simError();
1643	>
1644	>	zconsTol->setData(defaultZConsTol);
1645	>	}
1646	>	theInfo.addProperty(zconsTol);
1647	>
1648	>	//set Force Subtraction Policy
1649	>	StringData* zconsForcePolicy = new StringData();
1650	>	zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1651	>
1652	>	if (globals->haveZconsForcePolicy()){
1653	>	zconsForcePolicy->setData(globals->getZconsForcePolicy());
1654	>	}
1655	>	else{
1656	>	sprintf(painCave.errMsg,
1657	>	"ZConstraint Warning: No force subtraction policy was set.\n"
1658	>	"\tOOPSE will use PolicyByMass.\n"
1659	>	"\tTo set the policy, use the zconsForcePolicy variable.\n");
1660	>	painCave.isFatal = 0;
1661	>	simError();
1662	>	zconsForcePolicy->setData("BYMASS");
1663	>	}
1664	>
1665	>	theInfo.addProperty(zconsForcePolicy);
1666	>
1667	>	//Determine the name of ouput file and add it into SimInfo's property list
1668	>	//Be careful, do not use inFileName, since it is a pointer which
1669	>	//point to a string at master node, and slave nodes do not contain that string
1670	>
1671	>	string zconsOutput(theInfo.finalName);
1672	>
1673	>	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1674	>
1675	>	StringData* zconsFilename = new StringData();
1676	>	zconsFilename->setID(ZCONSFILENAME_ID);
1677	>	zconsFilename->setData(zconsOutput);
1678	>
1679	>	theInfo.addProperty(zconsFilename);
1680	>
1681	>	//setup index, pos and other parameters of z-constraint molecules
1682	>	nZConstraints = globals->getNzConstraints();
1683	>	theInfo.nZconstraints = nZConstraints;
1684	>
1685	>	zconStamp = globals->getZconStamp();
1686	>	ZConsParaItem tempParaItem;
1687	>
1688	>	ZConsParaData* zconsParaData = new ZConsParaData();
1689	>	zconsParaData->setID(ZCONSPARADATA_ID);
1690	>
1691	>	for (int i = 0; i < nZConstraints; i++){
1692		tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1693		tempParaItem.zPos = zconStamp[i]->getZpos();
1694		tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
1695		tempParaItem.kRatio = zconStamp[i]->getKratio();
1696
1697		zconsParaData->addItem(tempParaItem);
1698	+	}
1699	+
1700	+	//check the uniqueness of index
1701	+	if(!zconsParaData->isIndexUnique()){
1702	+	sprintf(painCave.errMsg,
1703	+	"ZConstraint Error: molIndex is not unique!\n");
1704	+	painCave.isFatal = 1;
1705	+	simError();
1706	+	}
1707	+
1708	+	//sort the parameters by index of molecules
1709	+	zconsParaData->sortByIndex();
1710	+
1711	+	//push data into siminfo, therefore, we can retrieve later
1712	+	theInfo.addProperty(zconsParaData);
1713	+	}
1714	+
1715	+	void SimSetup::makeMinimizer(){
1716	+
1717	+	OOPSEMinimizer* myOOPSEMinimizer;
1718	+	MinimizerParameterSet* param;
1719	+	char minimizerName[100];
1720	+
1721	+	for (int i = 0; i < nInfo; i++){
1722	+
1723	+	//prepare parameter set for minimizer
1724	+	param = new MinimizerParameterSet();
1725	+	param->setDefaultParameter();
1726	+
1727	+	if (globals->haveMinimizer()){
1728	+	param->setFTol(globals->getMinFTol());
1729		}
1730
1731	<	//sort the parameters by index of molecules
1732	<	zconsParaData->sortByIndex();
1733	<
1645	<	//push data into siminfo, therefore, we can retrieve later
1646	<	theInfo.addProperty(zconsParaData);
1731	>	if (globals->haveMinGTol()){
1732	>	param->setGTol(globals->getMinGTol());
1733	>	}
1734
1735	<	//push zconsTol into siminfo, if user does not specify
1736	<	//value for zconsTol, a default value will be used
1650	<	DoubleData* zconsTol = new DoubleData();
1651	<	zconsTol->setID(ZCONSTOL_ID);
1652	<	if(globals->haveZconsTol()){
1653	<	zconsTol->setData(globals->getZconsTol());
1735	>	if (globals->haveMinMaxIter()){
1736	>	param->setMaxIteration(globals->getMinMaxIter());
1737		}
1655	–	else{
1656	–	double defaultZConsTol = 1E-6;
1657	–	sprintf( painCave.errMsg,
1658	–	"ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n"
1659	–	" , default value %f is used.\n", defaultZConsTol);
1660	–	painCave.isFatal = 0;
1661	–	simError();
1738
1739	<	zconsTol->setData(defaultZConsTol);
1740	<	}
1741	<	theInfo.addProperty(zconsTol);
1742	<
1743	<	//Determine the name of ouput file and add it into SimInfo's property list
1744	<	//Be careful, do not use inFileName, since it is a pointer which
1745	<	//point to a string at master node, and slave nodes do not contain that string
1739	>	if (globals->haveMinWriteFrq()){
1740	>	param->setMaxIteration(globals->getMinMaxIter());
1741	>	}
1742	>
1743	>	if (globals->haveMinWriteFrq()){
1744	>	param->setWriteFrq(globals->getMinWriteFrq());
1745	>	}
1746
1747	<	string zconsOutput(theInfo.finalName);
1748	<
1749	<	zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1750	<
1751	<	StringData* zconsFilename = new StringData();
1752	<	zconsFilename->setID(ZCONSFILENAME_ID);
1753	<	zconsFilename->setData(zconsOutput);
1754	<
1755	<	theInfo.addProperty(zconsFilename);
1747	>	if (globals->haveMinStepSize()){
1748	>	param->setStepSize(globals->getMinStepSize());
1749	>	}
1750	>
1751	>	if (globals->haveMinLSMaxIter()){
1752	>	param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
1753	>	}
1754	>
1755	>	if (globals->haveMinLSTol()){
1756	>	param->setLineSearchTol(globals->getMinLSTol());
1757	>	}
1758	>
1759	>	strcpy(minimizerName, globals->getMinimizer());
1760	>
1761	>	if (!strcasecmp(minimizerName, "CG")){
1762	>	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
1763	>	}
1764	>	else if (!strcasecmp(minimizerName, "SD")){
1765	>	//myOOPSEMinimizer = MinimizerFactory.creatMinimizer("", &(info[i]), the_ff, param);
1766	>	myOOPSEMinimizer = new SDMinimizer(&(info[i]), the_ff, param);
1767	>	}
1768	>	else{
1769	>	sprintf(painCave.errMsg,
1770	>	"SimSetup error: Unrecognized Minimizer, use Conjugate Gradient \n");
1771	>	painCave.isFatal = 0;
1772	>	simError();
1773	>
1774	>	myOOPSEMinimizer = new PRCGMinimizer(&(info[i]), the_ff, param);
1775	>	}
1776	>	info[i].the_integrator = myOOPSEMinimizer;
1777	>
1778	>	//store the minimizer into simInfo
1779	>	info[i].the_minimizer = myOOPSEMinimizer;
1780	>	info[i].has_minimizer = true;
1781	>	}
1782	>
1783		}

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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents): Revision 689 by tim, Tue Aug 12 19:56:49 2003 UTC vs. Revision 1066 by tim, Tue Feb 24 16:36:33 2004 UTC

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Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 689 by tim, Tue Aug 12 19:56:49 2003 UTC vs.
Revision 1066 by tim, Tue Feb 24 16:36:33 2004 UTC