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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 708 by tim, Wed Aug 20 22:23:34 2003 UTC vs.
Revision 1031 by tim, Fri Feb 6 18:58:06 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	<	#include <sys/time.h>
7	<
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
14		#ifdef IS_MPI
15		#include "mpiBASS.h"
#	Line 22 \| Line 22
22		#define NVT_ENS 1
23		#define NPTi_ENS 2
24		#define NPTf_ENS 3
25	<	#define NPTim_ENS 4
26	<	#define NPTfm_ENS 5
25	>	#define NPTxyz_ENS 4
26
28	–	#define FF_DUFF 0
29	–	#define FF_LJ 1
30	–	#define FF_EAM 2
27
28	+	#define FF_DUFF 0
29	+	#define FF_LJ 1
30	+	#define FF_EAM 2
31	+	#define FF_H2O 3
32	+
33		using namespace std;
34
35	+	/**
36	+	* Check whether dividend is divisble by divisor or not
37	+	*/
38	+	bool isDivisible(double dividend, double divisor){
39	+	double tolerance = 0.000001;
40	+	double quotient;
41	+	double diff;
42	+	int intQuotient;
43	+
44	+	quotient = dividend / divisor;
45	+
46	+	if (quotient < 0)
47	+	quotient = -quotient;
48	+
49	+	intQuotient = int (quotient + tolerance);
50	+
51	+	diff = fabs(fabs(dividend) - intQuotient * fabs(divisor));
52	+
53	+	if (diff <= tolerance)
54	+	return true;
55	+	else
56	+	return false;
57	+	}
58	+
59		SimSetup::SimSetup(){
60
61	+	initSuspend = false;
62		isInfoArray = 0;
63		nInfo = 1;
64	<
64	>
65		stamps = new MakeStamps();
66		globals = new Globals();
67	<
68	<
67	>
68	>
69		#ifdef IS_MPI
70	<	strcpy( checkPointMsg, "SimSetup creation successful" );
70	>	strcpy(checkPointMsg, "SimSetup creation successful");
71		MPIcheckPoint();
72		#endif // IS_MPI
73		}
#	Line 51 \| Line 77 \| *void SimSetup::setSimInfo( SimInfo the_info, int theN**
77		delete globals;
78		}
79
80	<	void SimSetup::setSimInfo( SimInfo* the_info, int theNinfo ) {
81	<	info = the_info;
82	<	nInfo = theNinfo;
83	<	isInfoArray = 1;
80	>	void SimSetup::setSimInfo(SimInfo* the_info, int theNinfo){
81	>	info = the_info;
82	>	nInfo = theNinfo;
83	>	isInfoArray = 1;
84	>	initSuspend = true;
85		}
86
87
88	<	void SimSetup::parseFile( char* fileName ){
62	<
88	>	void SimSetup::parseFile(char* fileName){
89		#ifdef IS_MPI
90	<	if( worldRank == 0 ){
90	>	if (worldRank == 0){
91		#endif // is_mpi
92	<
92	>
93		inFileName = fileName;
94	<	set_interface_stamps( stamps, globals );
95	<
94	>	set_interface_stamps(stamps, globals);
95	>
96		#ifdef IS_MPI
97		mpiEventInit();
98		#endif
99
100	<	yacc_BASS( fileName );
100	>	yacc_BASS(fileName);
101
102		#ifdef IS_MPI
103		throwMPIEvent(NULL);
104		}
105	<	else receiveParse();
105	>	else{
106	>	receiveParse();
107	>	}
108		#endif
109
110		}
111
112		#ifdef IS_MPI
113		void SimSetup::receiveParse(void){
114	<
115	<	set_interface_stamps( stamps, globals );
116	<	mpiEventInit();
117	<	MPIcheckPoint();
90	<	mpiEventLoop();
91	<
114	>	set_interface_stamps(stamps, globals);
115	>	mpiEventInit();
116	>	MPIcheckPoint();
117	>	mpiEventLoop();
118		}
119
120		#endif // is_mpi
121
122		void SimSetup::createSim(void){
123
98	–	int i, j, k, globalAtomIndex;
99	–
124		// gather all of the information from the Bass file
125
126		gatherInfo();
#	Line 111 \| Line 135 \| void SimSetup::createSim(void){
135
136		// initialize the system coordinates
137
138	<	if( !isInfoArray ) initSystemCoords();
138	>	if ( !initSuspend ){
139	>	initSystemCoords();
140
141	+	if( !(globals->getUseInitTime()) )
142	+	info[0].currentTime = 0.0;
143	+	}
144	+
145		// make the output filenames
146
147		makeOutNames();
148	<
149	<	// make the integrator
148	>
149	>	if (globals->haveMinimizer())
150	>	// make minimizer
151	>	makeMinimizer();
152	>	else
153	>	// make the integrator
154	>	makeIntegrator();
155
122	–	makeIntegrator();
123	–
156		#ifdef IS_MPI
157		mpiSim->mpiRefresh();
158		#endif
#	Line 128 \| Line 160 \| void SimSetup::createSim(void){
160		// initialize the Fortran
161
162		initFortran();
131	–
132	–
133	–
163		}
164
165
166	<	void SimSetup::makeMolecules( void ){
167	<
139	<	int k,l;
166	>	void SimSetup::makeMolecules(void){
167	>	int k;
168		int i, j, exI, exJ, tempEx, stampID, atomOffset, excludeOffset;
169		molInit molInfo;
170		DirectionalAtom* dAtom;
#	Line 151 \| Line 179 \| void SimSetup::makeMolecules( void ){
179		bend_set* theBends;
180		torsion_set* theTorsions;
181
154	–
182		//init the forceField paramters
183
184		the_ff->readParams();
185
186	<
186	>
187		// init the atoms
188
189	+	double phi, theta, psi;
190	+	double sux, suy, suz;
191	+	double Axx, Axy, Axz, Ayx, Ayy, Ayz, Azx, Azy, Azz;
192		double ux, uy, uz, u, uSqr;
163	–
164	–	for(k=0; k<nInfo; k++){
165	–
166	–	the_ff->setSimInfo( &(info[k]) );
193
194	+	for (k = 0; k < nInfo; k++){
195	+	the_ff->setSimInfo(&(info[k]));
196	+
197		atomOffset = 0;
198		excludeOffset = 0;
199	<	for(i=0; i<info[k].n_mol; i++){
171	<
199	>	for (i = 0; i < info[k].n_mol; i++){
200		stampID = info[k].molecules[i].getStampID();
201
202	<	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
203	<	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
204	<	molInfo.nBends = comp_stamps[stampID]->getNBends();
202	>	molInfo.nAtoms = comp_stamps[stampID]->getNAtoms();
203	>	molInfo.nBonds = comp_stamps[stampID]->getNBonds();
204	>	molInfo.nBends = comp_stamps[stampID]->getNBends();
205		molInfo.nTorsions = comp_stamps[stampID]->getNTorsions();
206		molInfo.nExcludes = molInfo.nBonds + molInfo.nBends + molInfo.nTorsions;
207	<
207	>
208		molInfo.myAtoms = &(info[k].atoms[atomOffset]);
209		molInfo.myExcludes = &(info[k].excludes[excludeOffset]);
210	<	molInfo.myBonds = new Bond*[molInfo.nBonds];
211	<	molInfo.myBends = new Bend*[molInfo.nBends];
212	<	molInfo.myTorsions = new Torsion*[molInfo.nTorsions];
210	>	molInfo.myBonds = new Bond * [molInfo.nBonds];
211	>	molInfo.myBends = new Bend * [molInfo.nBends];
212	>	molInfo.myTorsions = new Torsion * [molInfo.nTorsions];
213
214		theBonds = new bond_pair[molInfo.nBonds];
215		theBends = new bend_set[molInfo.nBends];
216		theTorsions = new torsion_set[molInfo.nTorsions];
217	<
217	>
218		// make the Atoms
219	<
220	<	for(j=0; j<molInfo.nAtoms; j++){
221	<
222	<	currentAtom = comp_stamps[stampID]->getAtom( j );
223	<	if( currentAtom->haveOrientation() ){
224	<
225	<	dAtom = new DirectionalAtom( (j + atomOffset),
226	<	info[k].getConfiguration() );
227	<	info[k].n_oriented++;
228	<	molInfo.myAtoms[j] = dAtom;
229	<
230	<	ux = currentAtom->getOrntX();
231	<	uy = currentAtom->getOrntY();
232	<	uz = currentAtom->getOrntZ();
233	<
234	<	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
235	<
236	<	u = sqrt( uSqr );
237	<	ux = ux / u;
238	<	uy = uy / u;
239	<	uz = uz / u;
240	<
241	<	dAtom->setSUx( ux );
242	<	dAtom->setSUy( uy );
243	<	dAtom->setSUz( uz );
244	<	}
245	<	else{
246	<	molInfo.myAtoms[j] = new GeneralAtom( (j + atomOffset),
247	<	info[k].getConfiguration() );
248	<	}
249	<	molInfo.myAtoms[j]->setType( currentAtom->getType() );
250	<
219	>
220	>	for (j = 0; j < molInfo.nAtoms; j++){
221	>	currentAtom = comp_stamps[stampID]->getAtom(j);
222	>	if (currentAtom->haveOrientation()){
223	>	dAtom = new DirectionalAtom((j + atomOffset),
224	>	info[k].getConfiguration());
225	>	info[k].n_oriented++;
226	>	molInfo.myAtoms[j] = dAtom;
227	>
228	>	// Directional Atoms have standard unit vectors which are oriented
229	>	// in space using the three Euler angles. We assume the standard
230	>	// unit vector was originally along the z axis below.
231	>
232	>	phi = currentAtom->getEulerPhi() * M_PI / 180.0;
233	>	theta = currentAtom->getEulerTheta() * M_PI / 180.0;
234	>	psi = currentAtom->getEulerPsi()* M_PI / 180.0;
235	>
236	>	Axx = (cos(phi) * cos(psi)) - (sin(phi) * cos(theta) * sin(psi));
237	>	Axy = (sin(phi) * cos(psi)) + (cos(phi) * cos(theta) * sin(psi));
238	>	Axz = sin(theta) * sin(psi);
239	>
240	>	Ayx = -(cos(phi) * sin(psi)) - (sin(phi) * cos(theta) * cos(psi));
241	>	Ayy = -(sin(phi) * sin(psi)) + (cos(phi) * cos(theta) * cos(psi));
242	>	Ayz = sin(theta) * cos(psi);
243	>
244	>	Azx = sin(phi) * sin(theta);
245	>	Azy = -cos(phi) * sin(theta);
246	>	Azz = cos(theta);
247	>
248	>	sux = 0.0;
249	>	suy = 0.0;
250	>	suz = 1.0;
251	>
252	>	ux = (Axx * sux) + (Ayx * suy) + (Azx * suz);
253	>	uy = (Axy * sux) + (Ayy * suy) + (Azy * suz);
254	>	uz = (Axz * sux) + (Ayz * suy) + (Azz * suz);
255	>
256	>	uSqr = (ux * ux) + (uy * uy) + (uz * uz);
257	>
258	>	u = sqrt(uSqr);
259	>	ux = ux / u;
260	>	uy = uy / u;
261	>	uz = uz / u;
262	>
263	>	dAtom->setSUx(ux);
264	>	dAtom->setSUy(uy);
265	>	dAtom->setSUz(uz);
266	>	}
267	>	else{
268	>	molInfo.myAtoms[j] = new GeneralAtom((j + atomOffset),
269	>	info[k].getConfiguration());
270	>	}
271	>	molInfo.myAtoms[j]->setType(currentAtom->getType());
272	>
273		#ifdef IS_MPI
274	<
275	<	molInfo.myAtoms[j]->setGlobalIndex( globalIndex[j+atomOffset] );
276	<
274	>
275	>	molInfo.myAtoms[j]->setGlobalIndex(globalIndex[j + atomOffset]);
276	>
277		#endif // is_mpi
278		}
279	<
280	<	// make the bonds
281	<	for(j=0; j<molInfo.nBonds; j++){
282	<
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;
245	<	}
279	>
280	>	// make the bonds
281	>	for (j = 0; j < molInfo.nBonds; j++){
282	>	currentBond = comp_stamps[stampID]->getBond(j);
283	>	theBonds[j].a = currentBond->getA() + atomOffset;
284	>	theBonds[j].b = currentBond->getB() + atomOffset;
285	>
286	>	exI = theBonds[j].a;
287	>	exJ = theBonds[j].b;
288	>
289	>	// exclude_I must always be the smaller of the pair
290	>	if (exI > exJ){
291	>	tempEx = exI;
292	>	exI = exJ;
293	>	exJ = tempEx;
294	>	}
295		#ifdef IS_MPI
296	<	tempEx = exI;
297	<	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
298	<	tempEx = exJ;
299	<	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
300	<
301	<	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
296	>	tempEx = exI;
297	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
298	>	tempEx = exJ;
299	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
300	>
301	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
302		#else // isn't MPI
303	<
304	<	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
303	>
304	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
305		#endif //is_mpi
306		}
307		excludeOffset += molInfo.nBonds;
308	<
308	>
309		//make the bends
310	<	for(j=0; j<molInfo.nBends; j++){
311	<
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	<
319	<	extras = currentBend->getExtras();
320	<	current_extra = extras;
321	<
322	<	while( current_extra != NULL ){
323	<	if( !strcmp( current_extra->getlhs(), "ghostVectorSource" )){
324	<
325	<	switch( current_extra->getType() ){
326	<
327	<	case 0:
328	<	theBends[j].ghost =
329	<	current_extra->getInt() + atomOffset;
330	<	theBends[j].isGhost = 1;
331	<	break;
332	<
333	<	case 1:
334	<	theBends[j].ghost =
335	<	(int)current_extra->getDouble() + atomOffset;
336	<	theBends[j].isGhost = 1;
337	<	break;
338	<
339	<	default:
340	<	sprintf( painCave.errMsg,
341	<	"SimSetup Error: ghostVectorSource was neither a "
342	<	"double nor an int.\n"
343	<	"-->Bend[%d] in %s\n",
344	<	j, comp_stamps[stampID]->getID() );
345	<	painCave.isFatal = 1;
346	<	simError();
310	>	for (j = 0; j < molInfo.nBends; j++){
311	>	currentBend = comp_stamps[stampID]->getBend(j);
312	>	theBends[j].a = currentBend->getA() + atomOffset;
313	>	theBends[j].b = currentBend->getB() + atomOffset;
314	>	theBends[j].c = currentBend->getC() + atomOffset;
315	>
316	>	if (currentBend->haveExtras()){
317	>	extras = currentBend->getExtras();
318	>	current_extra = extras;
319	>
320	>	while (current_extra != NULL){
321	>	if (!strcmp(current_extra->getlhs(), "ghostVectorSource")){
322	>	switch (current_extra->getType()){
323	>	case 0:
324	>	theBends[j].ghost = current_extra->getInt() + atomOffset;
325	>	theBends[j].isGhost = 1;
326	>	break;
327	>
328	>	case 1:
329	>	theBends[j].ghost = (int) current_extra->getDouble() +
330	>	atomOffset;
331	>	theBends[j].isGhost = 1;
332	>	break;
333	>
334	>	default:
335	>	sprintf(painCave.errMsg,
336	>	"SimSetup Error: ghostVectorSource was neither a "
337	>	"double nor an int.\n"
338	>	"-->Bend[%d] in %s\n",
339	>	j, comp_stamps[stampID]->getID());
340	>	painCave.isFatal = 1;
341	>	simError();
342	>	}
343	>	}
344	>	else{
345	>	sprintf(painCave.errMsg,
346	>	"SimSetup Error: unhandled bend assignment:\n"
347	>	" -->%s in Bend[%d] in %s\n",
348	>	current_extra->getlhs(), j, comp_stamps[stampID]->getID());
349	>	painCave.isFatal = 1;
350	>	simError();
351	>	}
352	>
353	>	current_extra = current_extra->getNext();
354	>	}
355		}
356	<	}
357	<
358	<	else{
359	<
360	<	sprintf( painCave.errMsg,
361	<	"SimSetup Error: unhandled bend assignment:\n"
362	<	" -->%s in Bend[%d] in %s\n",
363	<	current_extra->getlhs(),
364	<	j, comp_stamps[stampID]->getID() );
365	<	painCave.isFatal = 1;
366	<	simError();
367	<	}
368	<
369	<	current_extra = current_extra->getNext();
370	<	}
371	<	}
315	<
316	<	if( !theBends[j].isGhost ){
317	<
318	<	exI = theBends[j].a;
319	<	exJ = theBends[j].c;
320	<	}
321	<	else{
322	<
323	<	exI = theBends[j].a;
324	<	exJ = theBends[j].b;
325	<	}
326	<
327	<	// exclude_I must always be the smaller of the pair
328	<	if( exI > exJ ){
329	<	tempEx = exI;
330	<	exI = exJ;
331	<	exJ = tempEx;
332	<	}
356	>
357	>	if (!theBends[j].isGhost){
358	>	exI = theBends[j].a;
359	>	exJ = theBends[j].c;
360	>	}
361	>	else{
362	>	exI = theBends[j].a;
363	>	exJ = theBends[j].b;
364	>	}
365	>
366	>	// exclude_I must always be the smaller of the pair
367	>	if (exI > exJ){
368	>	tempEx = exI;
369	>	exI = exJ;
370	>	exJ = tempEx;
371	>	}
372		#ifdef IS_MPI
373	<	tempEx = exI;
374	<	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
375	<	tempEx = exJ;
376	<	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
377	<
378	<	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
373	>	tempEx = exI;
374	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
375	>	tempEx = exJ;
376	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
377	>
378	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
379		#else // isn't MPI
380	<	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
380	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
381		#endif //is_mpi
382		}
383		excludeOffset += molInfo.nBends;
384	<
385	<	for(j=0; j<molInfo.nTorsions; j++){
386	<
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;
362	<	}
384	>
385	>	for (j = 0; j < molInfo.nTorsions; j++){
386	>	currentTorsion = comp_stamps[stampID]->getTorsion(j);
387	>	theTorsions[j].a = currentTorsion->getA() + atomOffset;
388	>	theTorsions[j].b = currentTorsion->getB() + atomOffset;
389	>	theTorsions[j].c = currentTorsion->getC() + atomOffset;
390	>	theTorsions[j].d = currentTorsion->getD() + atomOffset;
391	>
392	>	exI = theTorsions[j].a;
393	>	exJ = theTorsions[j].d;
394	>
395	>	// exclude_I must always be the smaller of the pair
396	>	if (exI > exJ){
397	>	tempEx = exI;
398	>	exI = exJ;
399	>	exJ = tempEx;
400	>	}
401		#ifdef IS_MPI
402	<	tempEx = exI;
403	<	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
404	<	tempEx = exJ;
405	<	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
406	<
407	<	info[k].excludes[j+excludeOffset]->setPair( exI, exJ );
402	>	tempEx = exI;
403	>	exI = info[k].atoms[tempEx]->getGlobalIndex() + 1;
404	>	tempEx = exJ;
405	>	exJ = info[k].atoms[tempEx]->getGlobalIndex() + 1;
406	>
407	>	info[k].excludes[j + excludeOffset]->setPair(exI, exJ);
408		#else // isn't MPI
409	<	info[k].excludes[j+excludeOffset]->setPair( (exI+1), (exJ+1) );
409	>	info[k].excludes[j + excludeOffset]->setPair((exI + 1), (exJ + 1));
410		#endif //is_mpi
411		}
412		excludeOffset += molInfo.nTorsions;
413	<
414	<
413	>
414	>
415		// send the arrays off to the forceField for init.
378	–
379	–	the_ff->initializeAtoms( molInfo.nAtoms, molInfo.myAtoms );
380	–	the_ff->initializeBonds( molInfo.nBonds, molInfo.myBonds, theBonds );
381	–	the_ff->initializeBends( molInfo.nBends, molInfo.myBends, theBends );
382	–	the_ff->initializeTorsions( molInfo.nTorsions, molInfo.myTorsions, theTorsions );
383	–
384	–
385	–	info[k].molecules[i].initialize( molInfo );
416
417	<
417	>	the_ff->initializeAtoms(molInfo.nAtoms, molInfo.myAtoms);
418	>	the_ff->initializeBonds(molInfo.nBonds, molInfo.myBonds, theBonds);
419	>	the_ff->initializeBends(molInfo.nBends, molInfo.myBends, theBends);
420	>	the_ff->initializeTorsions(molInfo.nTorsions, molInfo.myTorsions,
421	>	theTorsions);
422	>
423	>
424	>	info[k].molecules[i].initialize(molInfo);
425	>
426	>
427		atomOffset += molInfo.nAtoms;
428		delete[] theBonds;
429		delete[] theBends;
430		delete[] theTorsions;
431		}
432		}
433	<
433	>
434		#ifdef IS_MPI
435	<	sprintf( checkPointMsg, "all molecules initialized succesfully" );
435	>	sprintf(checkPointMsg, "all molecules initialized succesfully");
436		MPIcheckPoint();
437		#endif // is_mpi
438	<
438	>
439		// clean up the forcefield
440
441		the_ff->calcRcut();
442		the_ff->cleanMe();
404	–
443		}
444
445	<	void SimSetup::initFromBass( void ){
408	<
445	>	void SimSetup::initFromBass(void){
446		int i, j, k;
447		int n_cells;
448		double cellx, celly, cellz;
#	Line 419 \| Line 456 \| void SimSetup::initFromBass( void ){
456		vel[1] = 0.0;
457		vel[2] = 0.0;
458
459	<	temp1 = (double)tot_nmol / 4.0;
460	<	temp2 = pow( temp1, ( 1.0 / 3.0 ) );
461	<	temp3 = ceil( temp2 );
459	>	temp1 = (double) tot_nmol / 4.0;
460	>	temp2 = pow(temp1, (1.0 / 3.0));
461	>	temp3 = ceil(temp2);
462
463	<	have_extra =0;
464	<	if( temp2 < temp3 ){ // we have a non-complete lattice
465	<	have_extra =1;
463	>	have_extra = 0;
464	>	if (temp2 < temp3){
465	>	// we have a non-complete lattice
466	>	have_extra = 1;
467
468	<	n_cells = (int)temp3 - 1;
468	>	n_cells = (int) temp3 - 1;
469		cellx = info[0].boxL[0] / temp3;
470		celly = info[0].boxL[1] / temp3;
471		cellz = info[0].boxL[2] / temp3;
472	<	n_extra = tot_nmol - ( 4 * n_cells * n_cells * n_cells );
473	<	temp1 = ((double)n_extra) / ( pow( temp3, 3.0 ) - pow( n_cells, 3.0 ) );
474	<	n_per_extra = (int)ceil( temp1 );
472	>	n_extra = tot_nmol - (4 * n_cells * n_cells * n_cells);
473	>	temp1 = ((double) n_extra) / (pow(temp3, 3.0) - pow(n_cells, 3.0));
474	>	n_per_extra = (int) ceil(temp1);
475
476	<	if( n_per_extra > 4){
477	<	sprintf( painCave.errMsg,
478	<	"SimSetup error. There has been an error in constructing"
479	<	" the non-complete lattice.\n" );
476	>	if (n_per_extra > 4){
477	>	sprintf(painCave.errMsg,
478	>	"SimSetup error. There has been an error in constructing"
479	>	" the non-complete lattice.\n");
480		painCave.isFatal = 1;
481		simError();
482		}
483		}
484		else{
485	<	n_cells = (int)temp3;
485	>	n_cells = (int) temp3;
486		cellx = info[0].boxL[0] / temp3;
487		celly = info[0].boxL[1] / temp3;
488		cellz = info[0].boxL[2] / temp3;
#	Line 455 \| Line 493 \| void SimSetup::initFromBass( void ){
493		current_comp = 0;
494		current_atom_ndx = 0;
495
496	<	for( i=0; i < n_cells ; i++ ){
497	<	for( j=0; j < n_cells; j++ ){
498	<	for( k=0; k < n_cells; k++ ){
496	>	for (i = 0; i < n_cells ; i++){
497	>	for (j = 0; j < n_cells; j++){
498	>	for (k = 0; k < n_cells; k++){
499	>	makeElement(i * cellx, j * celly, k * cellz);
500
501	<	makeElement( i * cellx,
463	<	j * celly,
464	<	k * cellz );
501	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly, k * cellz);
502
503	<	makeElement( i * cellx + 0.5 * cellx,
467	<	j * celly + 0.5 * celly,
468	<	k * cellz );
503	>	makeElement(i * cellx, j * celly + 0.5 * celly, k * cellz + 0.5 * cellz);
504
505	<	makeElement( i * cellx,
471	<	j * celly + 0.5 * celly,
472	<	k * cellz + 0.5 * cellz );
473	<
474	<	makeElement( i * cellx + 0.5 * cellx,
475	<	j * celly,
476	<	k * cellz + 0.5 * cellz );
505	>	makeElement(i * cellx + 0.5 * cellx, j * celly, k * cellz + 0.5 * cellz);
506		}
507		}
508		}
509
510	<	if( have_extra ){
510	>	if (have_extra){
511		done = 0;
512
513		int start_ndx;
514	<	for( i=0; i < (n_cells+1) && !done; i++ ){
515	<	for( j=0; j < (n_cells+1) && !done; j++ ){
514	>	for (i = 0; i < (n_cells + 1) && !done; i++){
515	>	for (j = 0; j < (n_cells + 1) && !done; j++){
516	>	if (i < n_cells){
517	>	if (j < n_cells){
518	>	start_ndx = n_cells;
519	>	}
520	>	else
521	>	start_ndx = 0;
522	>	}
523	>	else
524	>	start_ndx = 0;
525
526	<	if( i < n_cells ){
526	>	for (k = start_ndx; k < (n_cells + 1) && !done; k++){
527	>	makeElement(i * cellx, j * celly, k * cellz);
528	>	done = (current_mol >= tot_nmol);
529
530	<	if( j < n_cells ){
531	<	start_ndx = n_cells;
532	<	}
533	<	else start_ndx = 0;
534	<	}
495	<	else start_ndx = 0;
530	>	if (!done && n_per_extra > 1){
531	>	makeElement(i * cellx + 0.5 * cellx, j * celly + 0.5 * celly,
532	>	k * cellz);
533	>	done = (current_mol >= tot_nmol);
534	>	}
535
536	<	for( k=start_ndx; k < (n_cells+1) && !done; k++ ){
536	>	if (!done && n_per_extra > 2){
537	>	makeElement(i * cellx, j * celly + 0.5 * celly,
538	>	k * cellz + 0.5 * cellz);
539	>	done = (current_mol >= tot_nmol);
540	>	}
541
542	<	makeElement( i * cellx,
543	<	j * celly,
544	<	k * cellz );
545	<	done = ( current_mol >= tot_nmol );
546	<
547	<	if( !done && n_per_extra > 1 ){
505	<	makeElement( i * cellx + 0.5 * cellx,
506	<	j * celly + 0.5 * celly,
507	<	k * cellz );
508	<	done = ( current_mol >= tot_nmol );
509	<	}
510	<
511	<	if( !done && n_per_extra > 2){
512	<	makeElement( i * cellx,
513	<	j * celly + 0.5 * celly,
514	<	k * cellz + 0.5 * cellz );
515	<	done = ( current_mol >= tot_nmol );
516	<	}
517	<
518	<	if( !done && n_per_extra > 3){
519	<	makeElement( i * cellx + 0.5 * cellx,
520	<	j * celly,
521	<	k * cellz + 0.5 * cellz );
522	<	done = ( current_mol >= tot_nmol );
523	<	}
524	<	}
542	>	if (!done && n_per_extra > 3){
543	>	makeElement(i * cellx + 0.5 * cellx, j * celly,
544	>	k * cellz + 0.5 * cellz);
545	>	done = (current_mol >= tot_nmol);
546	>	}
547	>	}
548		}
549		}
550		}
551
552	<	for( i=0; i<info[0].n_atoms; i++ ){
553	<	info[0].atoms[i]->setVel( vel );
552	>	for (i = 0; i < info[0].n_atoms; i++){
553	>	info[0].atoms[i]->setVel(vel);
554		}
555		}
556
557	<	void SimSetup::makeElement( double x, double y, double z ){
535	<
557	>	void SimSetup::makeElement(double x, double y, double z){
558		int k;
559		AtomStamp* current_atom;
560		DirectionalAtom* dAtom;
561		double rotMat[3][3];
562		double pos[3];
563
564	<	for( k=0; k<comp_stamps[current_comp]->getNAtoms(); k++ ){
565	<
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",
551	<	comp_stamps[current_comp]->getID(),
552	<	current_atom->getType() );
564	>	for (k = 0; k < comp_stamps[current_comp]->getNAtoms(); k++){
565	>	current_atom = comp_stamps[current_comp]->getAtom(k);
566	>	if (!current_atom->havePosition()){
567	>	sprintf(painCave.errMsg,
568	>	"SimSetup:initFromBass error.\n"
569	>	"\tComponent %s, atom %s does not have a position specified.\n"
570	>	"\tThe initialization routine is unable to give a start"
571	>	" position.\n",
572	>	comp_stamps[current_comp]->getID(), current_atom->getType());
573		painCave.isFatal = 1;
574		simError();
575		}
576	<
576	>
577		pos[0] = x + current_atom->getPosX();
578		pos[1] = y + current_atom->getPosY();
579		pos[2] = z + current_atom->getPosZ();
560	–
561	–	info[0].atoms[current_atom_ndx]->setPos( pos );
580
581	<	if( info[0].atoms[current_atom_ndx]->isDirectional() ){
581	>	info[0].atoms[current_atom_ndx]->setPos(pos);
582
583	<	dAtom = (DirectionalAtom *)info[0].atoms[current_atom_ndx];
583	>	if (info[0].atoms[current_atom_ndx]->isDirectional()){
584	>	dAtom = (DirectionalAtom *) info[0].atoms[current_atom_ndx];
585
586		rotMat[0][0] = 1.0;
587		rotMat[0][1] = 0.0;
#	Line 576 \| Line 595 \| void SimSetup::makeElement( double x, double y, double
595		rotMat[2][1] = 0.0;
596		rotMat[2][2] = 1.0;
597
598	<	dAtom->setA( rotMat );
598	>	dAtom->setA(rotMat);
599		}
600
601		current_atom_ndx++;
#	Line 585 \| Line 604 \| void SimSetup::makeElement( double x, double y, double
604		current_mol++;
605		current_comp_mol++;
606
607	<	if( current_comp_mol >= components_nmol[current_comp] ){
589	<
607	>	if (current_comp_mol >= components_nmol[current_comp]){
608		current_comp_mol = 0;
609		current_comp++;
610		}
611		}
612
613
614	<	void SimSetup::gatherInfo( void ){
615	<	int i,j,k;
614	>	void SimSetup::gatherInfo(void){
615	>	int i;
616
617		ensembleCase = -1;
618		ffCase = -1;
619
620		// set the easy ones first
621
622	<	for( i=0; i<nInfo; i++){
622	>	for (i = 0; i < nInfo; i++){
623		info[i].target_temp = globals->getTargetTemp();
624		info[i].dt = globals->getDt();
625		info[i].run_time = globals->getRunTime();
#	Line 611 \| Line 629 \| void SimSetup::gatherInfo( void ){
629
630		// get the forceField
631
632	<	strcpy( force_field, globals->getForceField() );
632	>	strcpy(force_field, globals->getForceField());
633
634	<	if( !strcasecmp( force_field, "DUFF" )) ffCase = FF_DUFF;
635	<	else if( !strcasecmp( force_field, "LJ" )) ffCase = FF_LJ;
636	<	else if( !strcasecmp( force_field, "EAM" )) ffCase = FF_EAM;
634	>	if (!strcasecmp(force_field, "DUFF")){
635	>	ffCase = FF_DUFF;
636	>	}
637	>	else if (!strcasecmp(force_field, "LJ")){
638	>	ffCase = FF_LJ;
639	>	}
640	>	else if (!strcasecmp(force_field, "EAM")){
641	>	ffCase = FF_EAM;
642	>	}
643	>	else if (!strcasecmp(force_field, "WATER")){
644	>	ffCase = FF_H2O;
645	>	}
646		else{
647	<	sprintf( painCave.errMsg,
648	<	"SimSetup Error. Unrecognized force field -> %s\n",
649	<	force_field );
650	<	painCave.isFatal = 1;
624	<	simError();
647	>	sprintf(painCave.errMsg, "SimSetup Error. Unrecognized force field -> %s\n",
648	>	force_field);
649	>	painCave.isFatal = 1;
650	>	simError();
651		}
652
653	<	// get the ensemble
653	>	// get the ensemble
654
655	<	strcpy( ensemble, globals->getEnsemble() );
655	>	strcpy(ensemble, globals->getEnsemble());
656
657	<	if( !strcasecmp( ensemble, "NVE" )) ensembleCase = NVE_ENS;
658	<	else if( !strcasecmp( ensemble, "NVT" )) ensembleCase = NVT_ENS;
659	<	else if( !strcasecmp( ensemble, "NPTi" ) \|\| !strcasecmp( ensemble, "NPT") )
657	>	if (!strcasecmp(ensemble, "NVE")){
658	>	ensembleCase = NVE_ENS;
659	>	}
660	>	else if (!strcasecmp(ensemble, "NVT")){
661	>	ensembleCase = NVT_ENS;
662	>	}
663	>	else if (!strcasecmp(ensemble, "NPTi") \|\| !strcasecmp(ensemble, "NPT")){
664		ensembleCase = NPTi_ENS;
665	<	else if( !strcasecmp( ensemble, "NPTf" )) ensembleCase = NPTf_ENS;
666	<	else if( !strcasecmp( ensemble, "NPTim" )) ensembleCase = NPTim_ENS;
667	<	else if( !strcasecmp( ensemble, "NPTfm" )) ensembleCase = NPTfm_ENS;
665	>	}
666	>	else if (!strcasecmp(ensemble, "NPTf")){
667	>	ensembleCase = NPTf_ENS;
668	>	}
669	>	else if (!strcasecmp(ensemble, "NPTxyz")){
670	>	ensembleCase = NPTxyz_ENS;
671	>	}
672		else{
673	<	sprintf( painCave.errMsg,
674	<	"SimSetup Warning. Unrecognized Ensemble -> %s, "
675	<	"reverting to NVE for this simulation.\n",
676	<	ensemble );
677	<	painCave.isFatal = 0;
678	<	simError();
679	<	strcpy( ensemble, "NVE" );
680	<	ensembleCase = NVE_ENS;
673	>	sprintf(painCave.errMsg,
674	>	"SimSetup Warning. Unrecognized Ensemble -> %s \n"
675	>	"\treverting to NVE for this simulation.\n",
676	>	ensemble);
677	>	painCave.isFatal = 0;
678	>	simError();
679	>	strcpy(ensemble, "NVE");
680	>	ensembleCase = NVE_ENS;
681		}
648	–
649	–	for(i=0; i<nInfo; i++){
650	–
651	–	strcpy( info[i].ensemble, ensemble );
682
683	+	for (i = 0; i < nInfo; i++){
684	+	strcpy(info[i].ensemble, ensemble);
685	+
686		// get the mixing rule
687
688	<	strcpy( info[i].mixingRule, globals->getMixingRule() );
688	>	strcpy(info[i].mixingRule, globals->getMixingRule());
689		info[i].usePBC = globals->getPBC();
690		}
691	<
691	>
692		// get the components and calculate the tot_nMol and indvidual n_mol
693	<
693	>
694		the_components = globals->getComponents();
695		components_nmol = new int[n_components];
696
697
698	<	if( !globals->haveNMol() ){
698	>	if (!globals->haveNMol()){
699		// we don't have the total number of molecules, so we assume it is
700		// given in each component
701
702		tot_nmol = 0;
703	<	for( i=0; i<n_components; i++ ){
704	<
705	<	if( !the_components[i]->haveNMol() ){
706	<	// we have a problem
707	<	sprintf( painCave.errMsg,
708	<	"SimSetup Error. No global NMol or component NMol"
709	<	" given. Cannot calculate the number of atoms.\n" );
710	<	painCave.isFatal = 1;
678	<	simError();
703	>	for (i = 0; i < n_components; i++){
704	>	if (!the_components[i]->haveNMol()){
705	>	// we have a problem
706	>	sprintf(painCave.errMsg,
707	>	"SimSetup Error. No global NMol or component NMol given.\n"
708	>	"\tCannot calculate the number of atoms.\n");
709	>	painCave.isFatal = 1;
710	>	simError();
711		}
712
713		tot_nmol += the_components[i]->getNMol();
#	Line 683 \| Line 715 \| void SimSetup::gatherInfo( void ){
715		}
716		}
717		else{
718	<	sprintf( painCave.errMsg,
719	<	"SimSetup error.\n"
720	<	"\tSorry, the ability to specify total"
721	<	" nMols and then give molfractions in the components\n"
722	<	"\tis not currently supported."
723	<	" Please give nMol in the components.\n" );
718	>	sprintf(painCave.errMsg,
719	>	"SimSetup error.\n"
720	>	"\tSorry, the ability to specify total"
721	>	" nMols and then give molfractions in the components\n"
722	>	"\tis not currently supported."
723	>	" Please give nMol in the components.\n");
724		painCave.isFatal = 1;
725		simError();
726		}
727
728	<	// set the status, sample, and thermal kick times
729	<
730	<	for(i=0; i<nInfo; i++){
728	>	//check whether sample time, status time, thermal time and reset time are divisble by dt
729	>	if (!isDivisible(globals->getSampleTime(), globals->getDt())){
730	>	sprintf(painCave.errMsg,
731	>	"Sample time is not divisible by dt.\n"
732	>	"\tThis will result in samples that are not uniformly\n"
733	>	"\tdistributed in time. If this is a problem, change\n"
734	>	"\tyour sampleTime variable.\n");
735	>	painCave.isFatal = 0;
736	>	simError();
737	>	}
738
739	<	if( globals->haveSampleTime() ){
739	>	if (globals->haveStatusTime() && !isDivisible(globals->getSampleTime(), globals->getDt())){
740	>	sprintf(painCave.errMsg,
741	>	"Status time is not divisible by dt.\n"
742	>	"\tThis will result in status reports that are not uniformly\n"
743	>	"\tdistributed in time. If this is a problem, change \n"
744	>	"\tyour statusTime variable.\n");
745	>	painCave.isFatal = 0;
746	>	simError();
747	>	}
748	>
749	>	if (globals->haveThermalTime() && !isDivisible(globals->getThermalTime(), globals->getDt())){
750	>	sprintf(painCave.errMsg,
751	>	"Thermal time is not divisible by dt.\n"
752	>	"\tThis will result in thermalizations that are not uniformly\n"
753	>	"\tdistributed in time. If this is a problem, change \n"
754	>	"\tyour thermalTime variable.\n");
755	>	painCave.isFatal = 0;
756	>	simError();
757	>	}
758	>
759	>	if (globals->haveResetTime() && !isDivisible(globals->getResetTime(), globals->getDt())){
760	>	sprintf(painCave.errMsg,
761	>	"Reset time is not divisible by dt.\n"
762	>	"\tThis will result in integrator resets that are not uniformly\n"
763	>	"\tdistributed in time. If this is a problem, change\n"
764	>	"\tyour resetTime variable.\n");
765	>	painCave.isFatal = 0;
766	>	simError();
767	>	}
768	>
769	>	// set the status, sample, and thermal kick times
770	>
771	>	for (i = 0; i < nInfo; i++){
772	>	if (globals->haveSampleTime()){
773		info[i].sampleTime = globals->getSampleTime();
774		info[i].statusTime = info[i].sampleTime;
775		info[i].thermalTime = info[i].sampleTime;
#	Line 707 \| Line 779 \| void SimSetup::gatherInfo( void ){
779		info[i].statusTime = info[i].sampleTime;
780		info[i].thermalTime = info[i].sampleTime;
781		}
782	<
783	<	if( globals->haveStatusTime() ){
782	>
783	>	if (globals->haveStatusTime()){
784		info[i].statusTime = globals->getStatusTime();
785		}
786	<
787	<	if( globals->haveThermalTime() ){
786	>
787	>	if (globals->haveThermalTime()){
788		info[i].thermalTime = globals->getThermalTime();
789		}
790
791	+	info[i].resetIntegrator = 0;
792	+	if( globals->haveResetTime() ){
793	+	info[i].resetTime = globals->getResetTime();
794	+	info[i].resetIntegrator = 1;
795	+	}
796	+
797		// check for the temperature set flag
798	+
799	+	if (globals->haveTempSet())
800	+	info[i].setTemp = globals->getTempSet();
801
802	<	if( globals->haveTempSet() ) info[i].setTemp = globals->getTempSet();
802	>	// check for the extended State init
803	>
804	>	info[i].useInitXSstate = globals->getUseInitXSstate();
805	>	info[i].orthoTolerance = globals->getOrthoBoxTolerance();
806
723	–	// get some of the tricky things that may still be in the globals
724	–
725	–	double boxVector[3];
726	–	if( globals->haveBox() ){
727	–	boxVector[0] = globals->getBox();
728	–	boxVector[1] = globals->getBox();
729	–	boxVector[2] = globals->getBox();
730	–
731	–	info[i].setBox( boxVector );
732	–	}
733	–	else if( globals->haveDensity() ){
734	–
735	–	double vol;
736	–	vol = (double)tot_nmol / globals->getDensity();
737	–	boxVector[0] = pow( vol, ( 1.0 / 3.0 ) );
738	–	boxVector[1] = boxVector[0];
739	–	boxVector[2] = boxVector[0];
740	–
741	–	info[i].setBox( boxVector );
807		}
808	<	else{
809	<	if( !globals->haveBoxX() ){
745	<	sprintf( painCave.errMsg,
746	<	"SimSetup error, no periodic BoxX size given.\n" );
747	<	painCave.isFatal = 1;
748	<	simError();
749	<	}
750	<	boxVector[0] = globals->getBoxX();
751	<
752	<	if( !globals->haveBoxY() ){
753	<	sprintf( painCave.errMsg,
754	<	"SimSetup error, no periodic BoxY size given.\n" );
755	<	painCave.isFatal = 1;
756	<	simError();
757	<	}
758	<	boxVector[1] = globals->getBoxY();
759	<
760	<	if( !globals->haveBoxZ() ){
761	<	sprintf( painCave.errMsg,
762	<	"SimSetup error, no periodic BoxZ size given.\n" );
763	<	painCave.isFatal = 1;
764	<	simError();
765	<	}
766	<	boxVector[2] = globals->getBoxZ();
767	<
768	<	info[i].setBox( boxVector );
769	<	}
770	<	}
771	<
808	>
809	>	//setup seed for random number generator
810		int seedValue;
773	–	struct timeval now_time_val;
774	–	struct timezone time_zone;
811
812	<	if(globals->haveSeed()){
812	>	if (globals->haveSeed()){
813		seedValue = globals->getSeed();
814	<	}
814	>
815	>	if(seedValue / 1E9 == 0){
816	>	sprintf(painCave.errMsg,
817	>	"Seed for sprng library should contain at least 9 digits\n"
818	>	"OOPSE will generate a seed for user\n");
819	>	painCave.isFatal = 0;
820	>	simError();
821	>
822	>	//using seed generated by system instead of invalid seed set by user
823	>	#ifndef IS_MPI
824	>	seedValue = make_sprng_seed();
825	>	#else
826	>	if (worldRank == 0){
827	>	seedValue = make_sprng_seed();
828	>	}
829	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
830	>	#endif
831	>	}
832	>	}//end of if branch of globals->haveSeed()
833		else{
834	+
835		#ifndef IS_MPI
836	<	gettimeofday(&now_time_val, &time_zone); // get the time now
782	<	seedValue = (int) now_time_val.tv_sec; // convert to epoch time
836	>	seedValue = make_sprng_seed();
837		#else
838	<	if(worldRank == 0){
839	<	gettimeofday(&now_time_val, &time_zone); // get the time now
786	<	seedValue = (int) now_time_val.tv_sec; // convert to epoch time
838	>	if (worldRank == 0){
839	>	seedValue = make_sprng_seed();
840		}
841	<	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
841	>	MPI_Bcast(&seedValue, 1, MPI_INT, 0, MPI_COMM_WORLD);
842		#endif
843	<	}
843	>	}//end of globals->haveSeed()
844
845	<	for(int i = 0; i < nInfo; i++){
845	>	for (int i = 0; i < nInfo; i++){
846		info[i].setSeed(seedValue);
847		}
848	<
848	>
849		#ifdef IS_MPI
850	<	strcpy( checkPointMsg, "Succesfully gathered all information from Bass\n" );
850	>	strcpy(checkPointMsg, "Successfully gathered all information from Bass\n");
851		MPIcheckPoint();
852		#endif // is_mpi
800	–
853		}
854
855
856	<	void SimSetup::finalInfoCheck( void ){
856	>	void SimSetup::finalInfoCheck(void){
857		int index;
858		int usesDipoles;
859		int i;
860
861	<	for(i=0; i<nInfo; i++){
861	>	for (i = 0; i < nInfo; i++){
862		// check electrostatic parameters
863	<
863	>
864		index = 0;
865		usesDipoles = 0;
866	<	while( (index < info[i].n_atoms) && !usesDipoles ){
866	>	while ((index < info[i].n_atoms) && !usesDipoles){
867		usesDipoles = (info[i].atoms[index])->hasDipole();
868		index++;
869		}
870	<
870	>
871		#ifdef IS_MPI
872		int myUse = usesDipoles;
873	<	MPI_Allreduce( &myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD );
873	>	MPI_Allreduce(&myUse, &usesDipoles, 1, MPI_INT, MPI_LOR, MPI_COMM_WORLD);
874		#endif //is_mpi
875	<
875	>
876		double theEcr, theEst;
877	<
878	<	if (globals->getUseRF() ) {
877	>
878	>	if (globals->getUseRF()){
879		info[i].useReactionField = 1;
880	<
881	<	if( !globals->haveECR() ){
882	<	sprintf( painCave.errMsg,
883	<	"SimSetup Warning: using default value of 1/2 the smallest "
884	<	"box length for the electrostaticCutoffRadius.\n"
885	<	"I hope you have a very fast processor!\n");
886	<	painCave.isFatal = 0;
887	<	simError();
888	<	double smallest;
837	<	smallest = info[i].boxL[0];
838	<	if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1];
839	<	if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2];
840	<	theEcr = 0.5 * smallest;
841	<	} else {
842	<	theEcr = globals->getECR();
880	>
881	>	if (!globals->haveECR()){
882	>	sprintf(painCave.errMsg,
883	>	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
884	>	"\tOOPSE will use a default value of 15.0 angstroms"
885	>	"\tfor the electrostaticCutoffRadius.\n");
886	>	painCave.isFatal = 0;
887	>	simError();
888	>	theEcr = 15.0;
889		}
890	<
891	<	if( !globals->haveEST() ){
846	<	sprintf( painCave.errMsg,
847	<	"SimSetup Warning: using default value of 0.05 * the "
848	<	"electrostaticCutoffRadius for the electrostaticSkinThickness\n"
849	<	);
850	<	painCave.isFatal = 0;
851	<	simError();
852	<	theEst = 0.05 * theEcr;
853	<	} else {
854	<	theEst= globals->getEST();
890	>	else{
891	>	theEcr = globals->getECR();
892		}
893	<
894	<	info[i].setEcr( theEcr, theEst );
895	<
896	<	if(!globals->haveDielectric() ){
897	<	sprintf( painCave.errMsg,
898	<	"SimSetup Error: You are trying to use Reaction Field without"
899	<	"setting a dielectric constant!\n"
900	<	);
901	<	painCave.isFatal = 1;
902	<	simError();
893	>
894	>	if (!globals->haveEST()){
895	>	sprintf(painCave.errMsg,
896	>	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
897	>	"\tOOPSE will use a default value of\n"
898	>	"\t0.05 * electrostaticCutoffRadius\n"
899	>	"\tfor the electrostaticSkinThickness\n");
900	>	painCave.isFatal = 0;
901	>	simError();
902	>	theEst = 0.05 * theEcr;
903		}
904	<	info[i].dielectric = globals->getDielectric();
905	<	}
869	<	else {
870	<	if (usesDipoles) {
871	<
872	<	if( !globals->haveECR() ){
873	<	sprintf( painCave.errMsg,
874	<	"SimSetup Warning: using default value of 1/2 the smallest "
875	<	"box length for the electrostaticCutoffRadius.\n"
876	<	"I hope you have a very fast processor!\n");
877	<	painCave.isFatal = 0;
878	<	simError();
879	<	double smallest;
880	<	smallest = info[i].boxL[0];
881	<	if (info[i].boxL[1] <= smallest) smallest = info[i].boxL[1];
882	<	if (info[i].boxL[2] <= smallest) smallest = info[i].boxL[2];
883	<	theEcr = 0.5 * smallest;
884	<	} else {
885	<	theEcr = globals->getECR();
886	<	}
887	<
888	<	if( !globals->haveEST() ){
889	<	sprintf( painCave.errMsg,
890	<	"SimSetup Warning: using default value of 0.05 * the "
891	<	"electrostaticCutoffRadius for the "
892	<	"electrostaticSkinThickness\n"
893	<	);
894	<	painCave.isFatal = 0;
895	<	simError();
896	<	theEst = 0.05 * theEcr;
897	<	} else {
898	<	theEst= globals->getEST();
899	<	}
900	<
901	<	info[i].setEcr( theEcr, theEst );
904	>	else{
905	>	theEst = globals->getEST();
906		}
903	–	}
904	–	}
907
908	+	info[i].setDefaultEcr(theEcr, theEst);
909	+
910	+	if (!globals->haveDielectric()){
911	+	sprintf(painCave.errMsg,
912	+	"SimSetup Error: No Dielectric constant was set.\n"
913	+	"\tYou are trying to use Reaction Field without"
914	+	"\tsetting a dielectric constant!\n");
915	+	painCave.isFatal = 1;
916	+	simError();
917	+	}
918	+	info[i].dielectric = globals->getDielectric();
919	+	}
920	+	else{
921	+	if (usesDipoles){
922	+	if (!globals->haveECR()){
923	+	sprintf(painCave.errMsg,
924	+	"SimSetup Warning: No value was set for electrostaticCutoffRadius.\n"
925	+	"\tOOPSE will use a default value of 15.0 angstroms"
926	+	"\tfor the electrostaticCutoffRadius.\n");
927	+	painCave.isFatal = 0;
928	+	simError();
929	+	theEcr = 15.0;
930	+	}
931	+	else{
932	+	theEcr = globals->getECR();
933	+	}
934	+
935	+	if (!globals->haveEST()){
936	+	sprintf(painCave.errMsg,
937	+	"SimSetup Warning: No value was set for electrostaticSkinThickness.\n"
938	+	"\tOOPSE will use a default value of\n"
939	+	"\t0.05 * electrostaticCutoffRadius\n"
940	+	"\tfor the electrostaticSkinThickness\n");
941	+	painCave.isFatal = 0;
942	+	simError();
943	+	theEst = 0.05 * theEcr;
944	+	}
945	+	else{
946	+	theEst = globals->getEST();
947	+	}
948	+
949	+	info[i].setDefaultEcr(theEcr, theEst);
950	+	}
951	+	}
952	+	}
953		#ifdef IS_MPI
954	<	strcpy( checkPointMsg, "post processing checks out" );
954	>	strcpy(checkPointMsg, "post processing checks out");
955		MPIcheckPoint();
956		#endif // is_mpi
910	–
957		}
912	–
913	–	void SimSetup::initSystemCoords( void ){
914	–	int i;
958
959	+	void SimSetup::initSystemCoords(void){
960	+	int i;
961	+
962		char* inName;
963
964	<	(info[0].getConfiguration())->createArrays( info[0].n_atoms );
964	>	(info[0].getConfiguration())->createArrays(info[0].n_atoms);
965
966	<	for(i=0; i<info[0].n_atoms; i++) info[0].atoms[i]->setCoords();
967	<
968	<	if( globals->haveInitialConfig() ){
969	<
966	>	for (i = 0; i < info[0].n_atoms; i++)
967	>	info[0].atoms[i]->setCoords();
968	>
969	>	if (globals->haveInitialConfig()){
970		InitializeFromFile* fileInit;
971		#ifdef IS_MPI // is_mpi
972	<	if( worldRank == 0 ){
972	>	if (worldRank == 0){
973		#endif //is_mpi
974		inName = globals->getInitialConfig();
975	<	double* tempDouble = new double[1000000];
930	<	fileInit = new InitializeFromFile( inName );
975	>	fileInit = new InitializeFromFile(inName);
976		#ifdef IS_MPI
977	<	}else fileInit = new InitializeFromFile( NULL );
977	>	}
978	>	else
979	>	fileInit = new InitializeFromFile(NULL);
980		#endif
981	<	fileInit->readInit( info ); // default velocities on
982	<
981	>	fileInit->readInit(info); // default velocities on
982	>
983		delete fileInit;
984		}
985		else{
986
940	–	#ifdef IS_MPI
941	–
987		// no init from bass
988
989	<	sprintf( painCave.errMsg,
990	<	"Cannot intialize a parallel simulation without an initial configuration file.\n" );
991	<	painCave.isFatal;
989	>	sprintf(painCave.errMsg,
990	>	"Cannot intialize a simulation without an initial configuration file.\n");
991	>	painCave.isFatal = 1;;
992		simError();
993
949	–	#else
950	–
951	–	initFromBass();
952	–
953	–
954	–	#endif
994		}
995	<
995	>
996		#ifdef IS_MPI
997	<	strcpy( checkPointMsg, "Successfully read in the initial configuration" );
997	>	strcpy(checkPointMsg, "Successfully read in the initial configuration");
998		MPIcheckPoint();
999		#endif // is_mpi
961	–
1000		}
1001
1002
1003	<	void SimSetup::makeOutNames( void ){
966	<
1003	>	void SimSetup::makeOutNames(void){
1004		int k;
1005
969	–
970	–	for(k=0; k<nInfo; k++){
1006
1007	+	for (k = 0; k < nInfo; k++){
1008		#ifdef IS_MPI
1009	<	if( worldRank == 0 ){
1009	>	if (worldRank == 0){
1010		#endif // is_mpi
1011	<
1012	<	if( globals->haveFinalConfig() ){
1013	<	strcpy( info[k].finalName, globals->getFinalConfig() );
1011	>
1012	>	if (globals->haveFinalConfig()){
1013	>	strcpy(info[k].finalName, globals->getFinalConfig());
1014		}
1015		else{
1016	<	strcpy( info[k].finalName, inFileName );
1017	<	char* endTest;
1018	<	int nameLength = strlen( info[k].finalName );
1019	<	endTest = &(info[k].finalName[nameLength - 5]);
1020	<	if( !strcmp( endTest, ".bass" ) ){
1021	<	strcpy( endTest, ".eor" );
1022	<	}
1023	<	else if( !strcmp( endTest, ".BASS" ) ){
1024	<	strcpy( endTest, ".eor" );
1025	<	}
1026	<	else{
1027	<	endTest = &(info[k].finalName[nameLength - 4]);
1028	<	if( !strcmp( endTest, ".bss" ) ){
1029	<	strcpy( endTest, ".eor" );
1030	<	}
1031	<	else if( !strcmp( endTest, ".mdl" ) ){
1032	<	strcpy( endTest, ".eor" );
1033	<	}
1034	<	else{
1035	<	strcat( info[k].finalName, ".eor" );
1036	<	}
1037	<	}
1016	>	strcpy(info[k].finalName, inFileName);
1017	>	char* endTest;
1018	>	int nameLength = strlen(info[k].finalName);
1019	>	endTest = &(info[k].finalName[nameLength - 5]);
1020	>	if (!strcmp(endTest, ".bass")){
1021	>	strcpy(endTest, ".eor");
1022	>	}
1023	>	else if (!strcmp(endTest, ".BASS")){
1024	>	strcpy(endTest, ".eor");
1025	>	}
1026	>	else{
1027	>	endTest = &(info[k].finalName[nameLength - 4]);
1028	>	if (!strcmp(endTest, ".bss")){
1029	>	strcpy(endTest, ".eor");
1030	>	}
1031	>	else if (!strcmp(endTest, ".mdl")){
1032	>	strcpy(endTest, ".eor");
1033	>	}
1034	>	else{
1035	>	strcat(info[k].finalName, ".eor");
1036	>	}
1037	>	}
1038		}
1039	<
1039	>
1040		// make the sample and status out names
1041	<
1042	<	strcpy( info[k].sampleName, inFileName );
1041	>
1042	>	strcpy(info[k].sampleName, inFileName);
1043		char* endTest;
1044	<	int nameLength = strlen( info[k].sampleName );
1044	>	int nameLength = strlen(info[k].sampleName);
1045		endTest = &(info[k].sampleName[nameLength - 5]);
1046	<	if( !strcmp( endTest, ".bass" ) ){
1047	<	strcpy( endTest, ".dump" );
1046	>	if (!strcmp(endTest, ".bass")){
1047	>	strcpy(endTest, ".dump");
1048		}
1049	<	else if( !strcmp( endTest, ".BASS" ) ){
1050	<	strcpy( endTest, ".dump" );
1049	>	else if (!strcmp(endTest, ".BASS")){
1050	>	strcpy(endTest, ".dump");
1051		}
1052		else{
1053	<	endTest = &(info[k].sampleName[nameLength - 4]);
1054	<	if( !strcmp( endTest, ".bss" ) ){
1055	<	strcpy( endTest, ".dump" );
1056	<	}
1057	<	else if( !strcmp( endTest, ".mdl" ) ){
1058	<	strcpy( endTest, ".dump" );
1059	<	}
1060	<	else{
1061	<	strcat( info[k].sampleName, ".dump" );
1062	<	}
1053	>	endTest = &(info[k].sampleName[nameLength - 4]);
1054	>	if (!strcmp(endTest, ".bss")){
1055	>	strcpy(endTest, ".dump");
1056	>	}
1057	>	else if (!strcmp(endTest, ".mdl")){
1058	>	strcpy(endTest, ".dump");
1059	>	}
1060	>	else{
1061	>	strcat(info[k].sampleName, ".dump");
1062	>	}
1063		}
1064	<
1065	<	strcpy( info[k].statusName, inFileName );
1066	<	nameLength = strlen( info[k].statusName );
1064	>
1065	>	strcpy(info[k].statusName, inFileName);
1066	>	nameLength = strlen(info[k].statusName);
1067		endTest = &(info[k].statusName[nameLength - 5]);
1068	<	if( !strcmp( endTest, ".bass" ) ){
1069	<	strcpy( endTest, ".stat" );
1068	>	if (!strcmp(endTest, ".bass")){
1069	>	strcpy(endTest, ".stat");
1070		}
1071	<	else if( !strcmp( endTest, ".BASS" ) ){
1072	<	strcpy( endTest, ".stat" );
1071	>	else if (!strcmp(endTest, ".BASS")){
1072	>	strcpy(endTest, ".stat");
1073		}
1074		else{
1075	<	endTest = &(info[k].statusName[nameLength - 4]);
1076	<	if( !strcmp( endTest, ".bss" ) ){
1077	<	strcpy( endTest, ".stat" );
1078	<	}
1079	<	else if( !strcmp( endTest, ".mdl" ) ){
1080	<	strcpy( endTest, ".stat" );
1081	<	}
1082	<	else{
1083	<	strcat( info[k].statusName, ".stat" );
1084	<	}
1075	>	endTest = &(info[k].statusName[nameLength - 4]);
1076	>	if (!strcmp(endTest, ".bss")){
1077	>	strcpy(endTest, ".stat");
1078	>	}
1079	>	else if (!strcmp(endTest, ".mdl")){
1080	>	strcpy(endTest, ".stat");
1081	>	}
1082	>	else{
1083	>	strcat(info[k].statusName, ".stat");
1084	>	}
1085		}
1086	<
1086	>
1087		#ifdef IS_MPI
1088	+
1089		}
1090		#endif // is_mpi
1091		}
1092		}
1093
1094
1095	<	void SimSetup::sysObjectsCreation( void ){
1096	<
1097	<	int i,k;
1061	<
1095	>	void SimSetup::sysObjectsCreation(void){
1096	>	int i, k;
1097	>
1098		// create the forceField
1099
1100		createFF();
#	Line 1073 \| Line 1109 \| void SimSetup::sysObjectsCreation( void ){
1109
1110		#ifdef IS_MPI
1111		// divide the molecules among the processors
1112	<
1112	>
1113		mpiMolDivide();
1114		#endif //is_mpi
1115	<
1115	>
1116		// create the atom and SRI arrays. Also initialize Molecule Stamp ID's
1117	<
1117	>
1118		makeSysArrays();
1119
1120		// make and initialize the molecules (all but atomic coordinates)
1121	<
1121	>
1122		makeMolecules();
1123	<
1124	<	for(k=0; k<nInfo; k++){
1123	>
1124	>	for (k = 0; k < nInfo; k++){
1125		info[k].identArray = new int[info[k].n_atoms];
1126	<	for(i=0; i<info[k].n_atoms; i++){
1126	>	for (i = 0; i < info[k].n_atoms; i++){
1127		info[k].identArray[i] = info[k].atoms[i]->getIdent();
1128		}
1129		}
1130		}
1131
1132
1133	<	void SimSetup::createFF( void ){
1133	>	void SimSetup::createFF(void){
1134	>	switch (ffCase){
1135	>	case FF_DUFF:
1136	>	the_ff = new DUFF();
1137	>	break;
1138
1139	<	switch( ffCase ){
1139	>	case FF_LJ:
1140	>	the_ff = new LJFF();
1141	>	break;
1142
1143	<	case FF_DUFF:
1144	<	the_ff = new DUFF();
1145	<	break;
1143	>	case FF_EAM:
1144	>	the_ff = new EAM_FF();
1145	>	break;
1146
1147	<	case FF_LJ:
1148	<	the_ff = new LJFF();
1149	<	break;
1147	>	case FF_H2O:
1148	>	the_ff = new WATER();
1149	>	break;
1150
1151	<	case FF_EAM:
1152	<	the_ff = new EAM_FF();
1153	<	break;
1154	<
1155	<	default:
1114	<	sprintf( painCave.errMsg,
1115	<	"SimSetup Error. Unrecognized force field in case statement.\n");
1116	<	painCave.isFatal = 1;
1117	<	simError();
1151	>	default:
1152	>	sprintf(painCave.errMsg,
1153	>	"SimSetup Error. Unrecognized force field in case statement.\n");
1154	>	painCave.isFatal = 1;
1155	>	simError();
1156		}
1157
1158		#ifdef IS_MPI
1159	<	strcpy( checkPointMsg, "ForceField creation successful" );
1159	>	strcpy(checkPointMsg, "ForceField creation successful");
1160		MPIcheckPoint();
1161		#endif // is_mpi
1124	–
1162		}
1163
1164
1165	<	void SimSetup::compList( void ){
1129	<
1165	>	void SimSetup::compList(void){
1166		int i;
1167		char* id;
1168		LinkedMolStamp* headStamp = new LinkedMolStamp();
1169		LinkedMolStamp* currentStamp = NULL;
1170	<	comp_stamps = new MoleculeStamp*[n_components];
1171	<
1170	>	comp_stamps = new MoleculeStamp * [n_components];
1171	>
1172		// make an array of molecule stamps that match the components used.
1173		// also extract the used stamps out into a separate linked list
1174	<
1175	<	for(i=0; i<nInfo; i++){
1174	>
1175	>	for (i = 0; i < nInfo; i++){
1176		info[i].nComponents = n_components;
1177		info[i].componentsNmol = components_nmol;
1178		info[i].compStamps = comp_stamps;
1179		info[i].headStamp = headStamp;
1180		}
1145	–
1181
1147	–	for( i=0; i<n_components; i++ ){
1182
1183	+	for (i = 0; i < n_components; i++){
1184		id = the_components[i]->getType();
1185		comp_stamps[i] = NULL;
1186	<
1186	>
1187		// check to make sure the component isn't already in the list
1188
1189	<	comp_stamps[i] = headStamp->match( id );
1190	<	if( comp_stamps[i] == NULL ){
1156	<
1189	>	comp_stamps[i] = headStamp->match(id);
1190	>	if (comp_stamps[i] == NULL){
1191		// extract the component from the list;
1192	<
1193	<	currentStamp = stamps->extractMolStamp( id );
1194	<	if( currentStamp == NULL ){
1195	<	sprintf( painCave.errMsg,
1196	<	"SimSetup error: Component \"%s\" was not found in the "
1197	<	"list of declared molecules\n",
1198	<	id );
1199	<	painCave.isFatal = 1;
1200	<	simError();
1192	>
1193	>	currentStamp = stamps->extractMolStamp(id);
1194	>	if (currentStamp == NULL){
1195	>	sprintf(painCave.errMsg,
1196	>	"SimSetup error: Component \"%s\" was not found in the "
1197	>	"list of declared molecules\n",
1198	>	id);
1199	>	painCave.isFatal = 1;
1200	>	simError();
1201		}
1202	<
1203	<	headStamp->add( currentStamp );
1204	<	comp_stamps[i] = headStamp->match( id );
1202	>
1203	>	headStamp->add(currentStamp);
1204	>	comp_stamps[i] = headStamp->match(id);
1205		}
1206		}
1207
1208		#ifdef IS_MPI
1209	<	strcpy( checkPointMsg, "Component stamps successfully extracted\n" );
1209	>	strcpy(checkPointMsg, "Component stamps successfully extracted\n");
1210		MPIcheckPoint();
1211		#endif // is_mpi
1212	+	}
1213
1214	+	void SimSetup::calcSysValues(void){
1215	+	int i;
1216
1217	<	}
1217	>	int* molMembershipArray;
1218
1182	–	void SimSetup::calcSysValues( void ){
1183	–	int i, j, k;
1184	–
1185	–	int *molMembershipArray;
1186	–
1219		tot_atoms = 0;
1220		tot_bonds = 0;
1221		tot_bends = 0;
1222		tot_torsions = 0;
1223	<	for( i=0; i<n_components; i++ ){
1224	<
1225	<	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1226	<	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1195	<	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1223	>	for (i = 0; i < n_components; i++){
1224	>	tot_atoms += components_nmol[i] * comp_stamps[i]->getNAtoms();
1225	>	tot_bonds += components_nmol[i] * comp_stamps[i]->getNBonds();
1226	>	tot_bends += components_nmol[i] * comp_stamps[i]->getNBends();
1227		tot_torsions += components_nmol[i] * comp_stamps[i]->getNTorsions();
1228		}
1229	<
1229	>
1230		tot_SRI = tot_bonds + tot_bends + tot_torsions;
1231		molMembershipArray = new int[tot_atoms];
1232	<
1233	<	for(i=0; i<nInfo; i++){
1232	>
1233	>	for (i = 0; i < nInfo; i++){
1234		info[i].n_atoms = tot_atoms;
1235		info[i].n_bonds = tot_bonds;
1236		info[i].n_bends = tot_bends;
1237		info[i].n_torsions = tot_torsions;
1238		info[i].n_SRI = tot_SRI;
1239		info[i].n_mol = tot_nmol;
1240	<
1240	>
1241		info[i].molMembershipArray = molMembershipArray;
1242	<	}
1242	>	}
1243		}
1244
1245		#ifdef IS_MPI
1246
1247	<	void SimSetup::mpiMolDivide( void ){
1217	<
1247	>	void SimSetup::mpiMolDivide(void){
1248		int i, j, k;
1249		int localMol, allMol;
1250		int local_atoms, local_bonds, local_bends, local_torsions, local_SRI;
1251
1252	<	mpiSim = new mpiSimulation( info );
1253	<
1252	>	mpiSim = new mpiSimulation(info);
1253	>
1254		globalIndex = mpiSim->divideLabor();
1255
1256		// set up the local variables
1257	<
1257	>
1258		mol2proc = mpiSim->getMolToProcMap();
1259		molCompType = mpiSim->getMolComponentType();
1260	<
1260	>
1261		allMol = 0;
1262		localMol = 0;
1263		local_atoms = 0;
#	Line 1237 \| Line 1267 \| void SimSetup::mpiMolDivide( void ){
1267		globalAtomIndex = 0;
1268
1269
1270	<	for( i=0; i<n_components; i++ ){
1271	<
1272	<	for( j=0; j<components_nmol[i]; j++ ){
1273	<
1274	<	if( mol2proc[allMol] == worldRank ){
1275	<
1276	<	local_atoms += comp_stamps[i]->getNAtoms();
1277	<	local_bonds += comp_stamps[i]->getNBonds();
1248	<	local_bends += comp_stamps[i]->getNBends();
1249	<	local_torsions += comp_stamps[i]->getNTorsions();
1250	<	localMol++;
1270	>	for (i = 0; i < n_components; i++){
1271	>	for (j = 0; j < components_nmol[i]; j++){
1272	>	if (mol2proc[allMol] == worldRank){
1273	>	local_atoms += comp_stamps[i]->getNAtoms();
1274	>	local_bonds += comp_stamps[i]->getNBonds();
1275	>	local_bends += comp_stamps[i]->getNBends();
1276	>	local_torsions += comp_stamps[i]->getNTorsions();
1277	>	localMol++;
1278		}
1279	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1279	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1280		info[0].molMembershipArray[globalAtomIndex] = allMol;
1281		globalAtomIndex++;
1282		}
1283
1284	<	allMol++;
1284	>	allMol++;
1285		}
1286		}
1287		local_SRI = local_bonds + local_bends + local_torsions;
1288	<
1288	>
1289		info[0].n_atoms = mpiSim->getMyNlocal();
1290	<
1291	<	if( local_atoms != info[0].n_atoms ){
1292	<	sprintf( painCave.errMsg,
1293	<	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's"
1294	<	" localAtom (%d) are not equal.\n",
1295	<	info[0].n_atoms,
1269	<	local_atoms );
1290	>
1291	>	if (local_atoms != info[0].n_atoms){
1292	>	sprintf(painCave.errMsg,
1293	>	"SimSetup error: mpiSim's localAtom (%d) and SimSetup's\n"
1294	>	"\tlocalAtom (%d) are not equal.\n",
1295	>	info[0].n_atoms, local_atoms);
1296		painCave.isFatal = 1;
1297		simError();
1298		}
#	Line 1277 \| Line 1303 \| void SimSetup::mpiMolDivide( void ){
1303		info[0].n_SRI = local_SRI;
1304		info[0].n_mol = localMol;
1305
1306	<	strcpy( checkPointMsg, "Passed nlocal consistency check." );
1306	>	strcpy(checkPointMsg, "Passed nlocal consistency check.");
1307		MPIcheckPoint();
1308		}
1309	<
1309	>
1310		#endif // is_mpi
1311
1312
1313	<	void SimSetup::makeSysArrays( void ){
1314	<	int i, j, k, l;
1313	>	void SimSetup::makeSysArrays(void){
1314	>
1315	>	#ifndef IS_MPI
1316	>	int k, j;
1317	>	#endif // is_mpi
1318	>	int i, l;
1319
1320		Atom** the_atoms;
1321		Molecule* the_molecules;
1322		Exclude** the_excludes;
1323
1324	<
1325	<	for(l=0; l<nInfo; l++){
1296	<
1324	>
1325	>	for (l = 0; l < nInfo; l++){
1326		// create the atom and short range interaction arrays
1327	<
1328	<	the_atoms = new Atom*[info[l].n_atoms];
1327	>
1328	>	the_atoms = new Atom * [info[l].n_atoms];
1329		the_molecules = new Molecule[info[l].n_mol];
1330		int molIndex;
1331
1332		// initialize the molecule's stampID's
1333	<
1333	>
1334		#ifdef IS_MPI
1335	<
1336	<
1335	>
1336	>
1337		molIndex = 0;
1338	<	for(i=0; i<mpiSim->getTotNmol(); i++){
1339	<
1340	<	if(mol2proc[i] == worldRank ){
1341	<	the_molecules[molIndex].setStampID( molCompType[i] );
1342	<	the_molecules[molIndex].setMyIndex( molIndex );
1343	<	the_molecules[molIndex].setGlobalIndex( i );
1315	<	molIndex++;
1338	>	for (i = 0; i < mpiSim->getTotNmol(); i++){
1339	>	if (mol2proc[i] == worldRank){
1340	>	the_molecules[molIndex].setStampID(molCompType[i]);
1341	>	the_molecules[molIndex].setMyIndex(molIndex);
1342	>	the_molecules[molIndex].setGlobalIndex(i);
1343	>	molIndex++;
1344		}
1345		}
1346	<
1346	>
1347		#else // is_mpi
1348	<
1348	>
1349		molIndex = 0;
1350		globalAtomIndex = 0;
1351	<	for(i=0; i<n_components; i++){
1352	<	for(j=0; j<components_nmol[i]; j++ ){
1353	<	the_molecules[molIndex].setStampID( i );
1354	<	the_molecules[molIndex].setMyIndex( molIndex );
1355	<	the_molecules[molIndex].setGlobalIndex( molIndex );
1356	<	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++) {
1357	<	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1358	<	globalAtomIndex++;
1359	<	}
1360	<	molIndex++;
1351	>	for (i = 0; i < n_components; i++){
1352	>	for (j = 0; j < components_nmol[i]; j++){
1353	>	the_molecules[molIndex].setStampID(i);
1354	>	the_molecules[molIndex].setMyIndex(molIndex);
1355	>	the_molecules[molIndex].setGlobalIndex(molIndex);
1356	>	for (k = 0; k < comp_stamps[i]->getNAtoms(); k++){
1357	>	info[l].molMembershipArray[globalAtomIndex] = molIndex;
1358	>	globalAtomIndex++;
1359	>	}
1360	>	molIndex++;
1361		}
1362		}
1363	<
1364	<
1363	>
1364	>
1365		#endif // is_mpi
1366
1367
1368	<	if( info[l].n_SRI ){
1341	<
1368	>	if (info[l].n_SRI){
1369		Exclude::createArray(info[l].n_SRI);
1370	<	the_excludes = new Exclude*[info[l].n_SRI];
1371	<	for( int ex=0; ex<info[l].n_SRI; ex++){
1372	<	the_excludes[ex] = new Exclude(ex);
1370	>	the_excludes = new Exclude * [info[l].n_SRI];
1371	>	for (int ex = 0; ex < info[l].n_SRI; ex++){
1372	>	the_excludes[ex] = new Exclude(ex);
1373		}
1374		info[l].globalExcludes = new int;
1375		info[l].n_exclude = info[l].n_SRI;
1376		}
1377		else{
1378	<
1379	<	Exclude::createArray( 1 );
1353	<	the_excludes = new Exclude*;
1378	>	Exclude::createArray(1);
1379	>	the_excludes = new Exclude * ;
1380		the_excludes[0] = new Exclude(0);
1381	<	the_excludes[0]->setPair( 0,0 );
1381	>	the_excludes[0]->setPair(0, 0);
1382		info[l].globalExcludes = new int;
1383		info[l].globalExcludes[0] = 0;
1384		info[l].n_exclude = 0;
#	Line 1365 \| Line 1391 \| void SimSetup::makeSysArrays( void ){
1391		info[l].nGlobalExcludes = 0;
1392		info[l].excludes = the_excludes;
1393
1394	<	the_ff->setSimInfo( info );
1369	<
1394	>	the_ff->setSimInfo(info);
1395		}
1396		}
1397
1398	<	void SimSetup::makeIntegrator( void ){
1374	<
1398	>	void SimSetup::makeIntegrator(void){
1399		int k;
1400
1401	<	NVT<RealIntegrator>* myNVT = NULL;
1402	<	NPTi<RealIntegrator>* myNPTi = NULL;
1403	<	NPTf<RealIntegrator>* myNPTf = NULL;
1404	<	NPTim<RealIntegrator>* myNPTim = NULL;
1405	<	NPTfm<RealIntegrator>* myNPTfm = NULL;
1406	<
1407	<	for(k=0; k<nInfo; k++){
1408	<
1409	<	switch( ensembleCase ){
1410	<
1411	<	case NVE_ENS:
1412	<	if (globals->haveZconstraints()){
1413	<	setupZConstraint(info[k]);
1414	<	new ZConstraint<NVE<RealIntegrator> >( &(info[k]), the_ff );
1415	<	}
1401	>	NVE<RealIntegrator>* myNVE = NULL;
1402	>	NVT<RealIntegrator>* myNVT = NULL;
1403	>	NPTi<NPT<RealIntegrator> >* myNPTi = NULL;
1404	>	NPTf<NPT<RealIntegrator> >* myNPTf = NULL;
1405	>	NPTxyz<NPT<RealIntegrator> >* myNPTxyz = NULL;
1406	>
1407	>	for (k = 0; k < nInfo; k++){
1408	>	switch (ensembleCase){
1409	>	case NVE_ENS:
1410	>	if (globals->haveZconstraints()){
1411	>	setupZConstraint(info[k]);
1412	>	myNVE = new ZConstraint<NVE<RealIntegrator> >(&(info[k]), the_ff);
1413	>	}
1414	>	else{
1415	>	myNVE = new NVE<RealIntegrator>(&(info[k]), the_ff);
1416	>	}
1417	>
1418	>	info->the_integrator = myNVE;
1419	>	break;
1420
1421	<	else
1422	<	new NVE<RealIntegrator>( &(info[k]), the_ff );
1423	<	break;
1424	<
1425	<	case NVT_ENS:
1426	<	if (globals->haveZconstraints()){
1427	<	setupZConstraint(info[k]);
1400	<	myNVT = new ZConstraint<NVT<RealIntegrator> >( &(info[k]), the_ff );
1401	<	}
1402	<	else
1403	<	myNVT = new NVT<RealIntegrator>( &(info[k]), the_ff );
1421	>	case NVT_ENS:
1422	>	if (globals->haveZconstraints()){
1423	>	setupZConstraint(info[k]);
1424	>	myNVT = new ZConstraint<NVT<RealIntegrator> >(&(info[k]), the_ff);
1425	>	}
1426	>	else
1427	>	myNVT = new NVT<RealIntegrator>(&(info[k]), the_ff);
1428
1429		myNVT->setTargetTemp(globals->getTargetTemp());
1430	<
1431	<	if (globals->haveTauThermostat())
1430	>
1431	>	if (globals->haveTauThermostat())
1432		myNVT->setTauThermostat(globals->getTauThermostat());
1433	<
1434	<	else {
1435	<	sprintf( painCave.errMsg,
1436	<	"SimSetup error: If you use the NVT\n"
1413	<	" ensemble, you must set tauThermostat.\n");
1433	>	else{
1434	>	sprintf(painCave.errMsg,
1435	>	"SimSetup error: If you use the NVT\n"
1436	>	"\tensemble, you must set tauThermostat.\n");
1437		painCave.isFatal = 1;
1438		simError();
1439		}
1440	+
1441	+	info->the_integrator = myNVT;
1442		break;
1418	–
1419	–	case NPTi_ENS:
1420	–	if (globals->haveZconstraints()){
1421	–	setupZConstraint(info[k]);
1422	–	myNPTi = new ZConstraint<NPTi<RealIntegrator> >( &(info[k]), the_ff );
1423	–	}
1424	–	else
1425	–	myNPTi = new NPTi<RealIntegrator>( &(info[k]), the_ff );
1443
1444	<	myNPTi->setTargetTemp( globals->getTargetTemp() );
1445	<
1446	<	if (globals->haveTargetPressure())
1447	<	myNPTi->setTargetPressure(globals->getTargetPressure());
1448	<	else {
1449	<	sprintf( painCave.errMsg,
1450	<	"SimSetup error: If you use a constant pressure\n"
1434	<	" ensemble, you must set targetPressure in the BASS file.\n");
1435	<	painCave.isFatal = 1;
1436	<	simError();
1437	<	}
1438	<
1439	<	if( globals->haveTauThermostat() )
1440	<	myNPTi->setTauThermostat( globals->getTauThermostat() );
1441	<	else{
1442	<	sprintf( painCave.errMsg,
1443	<	"SimSetup error: If you use an NPT\n"
1444	<	" ensemble, you must set tauThermostat.\n");
1445	<	painCave.isFatal = 1;
1446	<	simError();
1447	<	}
1448	<
1449	<	if( globals->haveTauBarostat() )
1450	<	myNPTi->setTauBarostat( globals->getTauBarostat() );
1451	<	else{
1452	<	sprintf( painCave.errMsg,
1453	<	"SimSetup error: If you use an NPT\n"
1454	<	" ensemble, you must set tauBarostat.\n");
1455	<	painCave.isFatal = 1;
1456	<	simError();
1457	<	}
1458	<	break;
1459	<
1460	<	case NPTf_ENS:
1461	<	if (globals->haveZconstraints()){
1462	<	setupZConstraint(info[k]);
1463	<	myNPTf = new ZConstraint<NPTf<RealIntegrator> >( &(info[k]), the_ff );
1464	<	}
1465	<	else
1466	<	myNPTf = new NPTf<RealIntegrator>( &(info[k]), the_ff );
1444	>	case NPTi_ENS:
1445	>	if (globals->haveZconstraints()){
1446	>	setupZConstraint(info[k]);
1447	>	myNPTi = new ZConstraint<NPTi<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1448	>	}
1449	>	else
1450	>	myNPTi = new NPTi<NPT<RealIntegrator> >(&(info[k]), the_ff);
1451
1452	<	myNPTf->setTargetTemp( globals->getTargetTemp());
1453	<
1454	<	if (globals->haveTargetPressure())
1455	<	myNPTf->setTargetPressure(globals->getTargetPressure());
1456	<	else {
1457	<	sprintf( painCave.errMsg,
1452	>	myNPTi->setTargetTemp(globals->getTargetTemp());
1453	>
1454	>	if (globals->haveTargetPressure())
1455	>	myNPTi->setTargetPressure(globals->getTargetPressure());
1456	>	else{
1457	>	sprintf(painCave.errMsg,
1458		"SimSetup error: If you use a constant pressure\n"
1459	<	" ensemble, you must set targetPressure in the BASS file.\n");
1460	<	painCave.isFatal = 1;
1461	<	simError();
1462	<	}
1463	<
1464	<	if( globals->haveTauThermostat() )
1465	<	myNPTf->setTauThermostat( globals->getTauThermostat() );
1466	<	else{
1467	<	sprintf( painCave.errMsg,
1484	<	"SimSetup error: If you use an NPT\n"
1485	<	" ensemble, you must set tauThermostat.\n");
1486	<	painCave.isFatal = 1;
1487	<	simError();
1488	<	}
1489	<
1490	<	if( globals->haveTauBarostat() )
1491	<	myNPTf->setTauBarostat( globals->getTauBarostat() );
1492	<	else{
1493	<	sprintf( painCave.errMsg,
1459	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1460	>	painCave.isFatal = 1;
1461	>	simError();
1462	>	}
1463	>
1464	>	if (globals->haveTauThermostat())
1465	>	myNPTi->setTauThermostat(globals->getTauThermostat());
1466	>	else{
1467	>	sprintf(painCave.errMsg,
1468		"SimSetup error: If you use an NPT\n"
1469	<	" ensemble, you must set tauBarostat.\n");
1470	<	painCave.isFatal = 1;
1471	<	simError();
1472	<	}
1499	<	break;
1500	<
1501	<	case NPTim_ENS:
1502	<	if (globals->haveZconstraints()){
1503	<	setupZConstraint(info[k]);
1504	<	myNPTim = new ZConstraint<NPTim<RealIntegrator> >( &(info[k]), the_ff );
1505	<	}
1506	<	else
1507	<	myNPTim = new NPTim<RealIntegrator>( &(info[k]), the_ff );
1469	>	"\tensemble, you must set tauThermostat.\n");
1470	>	painCave.isFatal = 1;
1471	>	simError();
1472	>	}
1473
1474	<	myNPTim->setTargetTemp( globals->getTargetTemp());
1475	<
1476	<	if (globals->haveTargetPressure())
1477	<	myNPTim->setTargetPressure(globals->getTargetPressure());
1513	<	else {
1514	<	sprintf( painCave.errMsg,
1515	<	"SimSetup error: If you use a constant pressure\n"
1516	<	" ensemble, you must set targetPressure in the BASS file.\n");
1517	<	painCave.isFatal = 1;
1518	<	simError();
1519	<	}
1520	<
1521	<	if( globals->haveTauThermostat() )
1522	<	myNPTim->setTauThermostat( globals->getTauThermostat() );
1523	<	else{
1524	<	sprintf( painCave.errMsg,
1474	>	if (globals->haveTauBarostat())
1475	>	myNPTi->setTauBarostat(globals->getTauBarostat());
1476	>	else{
1477	>	sprintf(painCave.errMsg,
1478		"SimSetup error: If you use an NPT\n"
1479	<	" ensemble, you must set tauThermostat.\n");
1480	<	painCave.isFatal = 1;
1481	<	simError();
1482	<	}
1530	<
1531	<	if( globals->haveTauBarostat() )
1532	<	myNPTim->setTauBarostat( globals->getTauBarostat() );
1533	<	else{
1534	<	sprintf( painCave.errMsg,
1535	<	"SimSetup error: If you use an NPT\n"
1536	<	" ensemble, you must set tauBarostat.\n");
1537	<	painCave.isFatal = 1;
1538	<	simError();
1539	<	}
1540	<	break;
1541	<
1542	<	case NPTfm_ENS:
1543	<	if (globals->haveZconstraints()){
1544	<	setupZConstraint(info[k]);
1545	<	myNPTfm = new ZConstraint<NPTfm<RealIntegrator> >( &(info[k]), the_ff );
1546	<	}
1547	<	else
1548	<	myNPTfm = new NPTfm<RealIntegrator>( &(info[k]), the_ff );
1479	>	"\tensemble, you must set tauBarostat.\n");
1480	>	painCave.isFatal = 1;
1481	>	simError();
1482	>	}
1483
1484	<	myNPTfm->setTargetTemp( globals->getTargetTemp());
1484	>	info->the_integrator = myNPTi;
1485	>	break;
1486
1487	<	if (globals->haveTargetPressure())
1488	<	myNPTfm->setTargetPressure(globals->getTargetPressure());
1489	<	else {
1490	<	sprintf( painCave.errMsg,
1487	>	case NPTf_ENS:
1488	>	if (globals->haveZconstraints()){
1489	>	setupZConstraint(info[k]);
1490	>	myNPTf = new ZConstraint<NPTf<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1491	>	}
1492	>	else
1493	>	myNPTf = new NPTf<NPT <RealIntegrator> >(&(info[k]), the_ff);
1494	>
1495	>	myNPTf->setTargetTemp(globals->getTargetTemp());
1496	>
1497	>	if (globals->haveTargetPressure())
1498	>	myNPTf->setTargetPressure(globals->getTargetPressure());
1499	>	else{
1500	>	sprintf(painCave.errMsg,
1501		"SimSetup error: If you use a constant pressure\n"
1502	<	" ensemble, you must set targetPressure in the BASS file.\n");
1503	<	painCave.isFatal = 1;
1504	<	simError();
1505	<	}
1502	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1503	>	painCave.isFatal = 1;
1504	>	simError();
1505	>	}
1506
1507	<	if( globals->haveTauThermostat() )
1508	<	myNPTfm->setTauThermostat( globals->getTauThermostat() );
1564	<	else{
1565	<	sprintf( painCave.errMsg,
1566	<	"SimSetup error: If you use an NPT\n"
1567	<	" ensemble, you must set tauThermostat.\n");
1568	<	painCave.isFatal = 1;
1569	<	simError();
1570	<	}
1507	>	if (globals->haveTauThermostat())
1508	>	myNPTf->setTauThermostat(globals->getTauThermostat());
1509
1510	<	if( globals->haveTauBarostat() )
1511	<	myNPTfm->setTauBarostat( globals->getTauBarostat() );
1574	<	else{
1575	<	sprintf( painCave.errMsg,
1510	>	else{
1511	>	sprintf(painCave.errMsg,
1512		"SimSetup error: If you use an NPT\n"
1513	<	" ensemble, you must set tauBarostat.\n");
1513	>	"\tensemble, you must set tauThermostat.\n");
1514	>	painCave.isFatal = 1;
1515	>	simError();
1516	>	}
1517	>
1518	>	if (globals->haveTauBarostat())
1519	>	myNPTf->setTauBarostat(globals->getTauBarostat());
1520	>
1521	>	else{
1522	>	sprintf(painCave.errMsg,
1523	>	"SimSetup error: If you use an NPT\n"
1524	>	"\tensemble, you must set tauBarostat.\n");
1525	>	painCave.isFatal = 1;
1526	>	simError();
1527	>	}
1528	>
1529	>	info->the_integrator = myNPTf;
1530	>	break;
1531	>
1532	>	case NPTxyz_ENS:
1533	>	if (globals->haveZconstraints()){
1534	>	setupZConstraint(info[k]);
1535	>	myNPTxyz = new ZConstraint<NPTxyz<NPT <RealIntegrator> > >(&(info[k]), the_ff);
1536	>	}
1537	>	else
1538	>	myNPTxyz = new NPTxyz<NPT <RealIntegrator> >(&(info[k]), the_ff);
1539	>
1540	>	myNPTxyz->setTargetTemp(globals->getTargetTemp());
1541	>
1542	>	if (globals->haveTargetPressure())
1543	>	myNPTxyz->setTargetPressure(globals->getTargetPressure());
1544	>	else{
1545	>	sprintf(painCave.errMsg,
1546	>	"SimSetup error: If you use a constant pressure\n"
1547	>	"\tensemble, you must set targetPressure in the BASS file.\n");
1548	>	painCave.isFatal = 1;
1549	>	simError();
1550	>	}
1551	>
1552	>	if (globals->haveTauThermostat())
1553	>	myNPTxyz->setTauThermostat(globals->getTauThermostat());
1554	>	else{
1555	>	sprintf(painCave.errMsg,
1556	>	"SimSetup error: If you use an NPT\n"
1557	>	"\tensemble, you must set tauThermostat.\n");
1558	>	painCave.isFatal = 1;
1559	>	simError();
1560	>	}
1561	>
1562	>	if (globals->haveTauBarostat())
1563	>	myNPTxyz->setTauBarostat(globals->getTauBarostat());
1564	>	else{
1565	>	sprintf(painCave.errMsg,
1566	>	"SimSetup error: If you use an NPT\n"
1567	>	"\tensemble, you must set tauBarostat.\n");
1568	>	painCave.isFatal = 1;
1569	>	simError();
1570	>	}
1571	>
1572	>	info->the_integrator = myNPTxyz;
1573	>	break;
1574	>
1575	>	default:
1576	>	sprintf(painCave.errMsg,
1577	>	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1578		painCave.isFatal = 1;
1579		simError();
1580	–	}
1581	–	break;
1582	–
1583	–	default:
1584	–	sprintf( painCave.errMsg,
1585	–	"SimSetup Error. Unrecognized ensemble in case statement.\n");
1586	–	painCave.isFatal = 1;
1587	–	simError();
1580		}
1581		}
1582		}
1583
1584	<	void SimSetup::initFortran( void ){
1593	<
1584	>	void SimSetup::initFortran(void){
1585		info[0].refreshSim();
1586	<
1587	<	if( !strcmp( info[0].mixingRule, "standard") ){
1588	<	the_ff->initForceField( LB_MIXING_RULE );
1586	>
1587	>	if (!strcmp(info[0].mixingRule, "standard")){
1588	>	the_ff->initForceField(LB_MIXING_RULE);
1589		}
1590	<	else if( !strcmp( info[0].mixingRule, "explicit") ){
1591	<	the_ff->initForceField( EXPLICIT_MIXING_RULE );
1590	>	else if (!strcmp(info[0].mixingRule, "explicit")){
1591	>	the_ff->initForceField(EXPLICIT_MIXING_RULE);
1592		}
1593		else{
1594	<	sprintf( painCave.errMsg,
1595	<	"SimSetup Error: unknown mixing rule -> \"%s\"\n",
1605	<	info[0].mixingRule );
1594	>	sprintf(painCave.errMsg, "SimSetup Error: unknown mixing rule -> \"%s\"\n",
1595	>	info[0].mixingRule);
1596		painCave.isFatal = 1;
1597		simError();
1598		}
1599
1600
1601		#ifdef IS_MPI
1602	<	strcpy( checkPointMsg,
1613	<	"Successfully intialized the mixingRule for Fortran." );
1602	>	strcpy(checkPointMsg, "Successfully intialized the mixingRule for Fortran.");
1603		MPIcheckPoint();
1604		#endif // is_mpi
1616	–
1605		}
1606
1607	<	void SimSetup::setupZConstraint(SimInfo& theInfo)
1620	<	{
1607	>	void SimSetup::setupZConstraint(SimInfo& theInfo){
1608		int nZConstraints;
1609		ZconStamp** zconStamp;
1610
1611	<	if(globals->haveZconstraintTime()){
1625	<
1611	>	if (globals->haveZconstraintTime()){
1612		//add sample time of z-constraint into SimInfo's property list
1613		DoubleData* zconsTimeProp = new DoubleData();
1614		zconsTimeProp->setID(ZCONSTIME_ID);
#	Line 1630 \| Line 1616 \| void SimSetup::setupZConstraint(SimInfo& theInfo)
1616		theInfo.addProperty(zconsTimeProp);
1617		}
1618		else{
1619	<	sprintf( painCave.errMsg,
1620	<	"ZConstraint error: If you use an ZConstraint\n"
1621	<	" , you must set sample time.\n");
1619	>	sprintf(painCave.errMsg,
1620	>	"ZConstraint error: If you use a ZConstraint,\n"
1621	>	"\tyou must set zconsTime.\n");
1622		painCave.isFatal = 1;
1623	<	simError();
1623	>	simError();
1624		}
1625
1626		//push zconsTol into siminfo, if user does not specify
1627		//value for zconsTol, a default value will be used
1628		DoubleData* zconsTol = new DoubleData();
1629		zconsTol->setID(ZCONSTOL_ID);
1630	<	if(globals->haveZconsTol()){
1630	>	if (globals->haveZconsTol()){
1631		zconsTol->setData(globals->getZconsTol());
1632		}
1633		else{
1634	<	double defaultZConsTol = 0.01;
1635	<	sprintf( painCave.errMsg,
1636	<	"ZConstraint Waring: Tolerance for z-constraint methodl is not specified\n"
1637	<	" , default value %f is used.\n", defaultZConsTol);
1634	>	double defaultZConsTol = 0.01;
1635	>	sprintf(painCave.errMsg,
1636	>	"ZConstraint Warning: Tolerance for z-constraint method is not specified.\n"
1637	>	"\tOOPSE will use a default value of %f.\n"
1638	>	"\tTo set the tolerance, use the zconsTol variable.\n",
1639	>	defaultZConsTol);
1640		painCave.isFatal = 0;
1641		simError();
1642
#	Line 1656 \| Line 1644 \| void SimSetup::setupZConstraint(SimInfo& theInfo)
1644		}
1645		theInfo.addProperty(zconsTol);
1646
1647	<	//set Force Substraction Policy
1648	<	StringData* zconsForcePolicy = new StringData();
1647	>	//set Force Subtraction Policy
1648	>	StringData* zconsForcePolicy = new StringData();
1649		zconsForcePolicy->setID(ZCONSFORCEPOLICY_ID);
1650	<
1651	<	if(globals->haveZconsForcePolicy()){
1650	>
1651	>	if (globals->haveZconsForcePolicy()){
1652		zconsForcePolicy->setData(globals->getZconsForcePolicy());
1653	<	}
1653	>	}
1654		else{
1655	<	sprintf( painCave.errMsg,
1656	<	"ZConstraint Warning: User does not set force substraction policy, "
1657	<	"average force substraction policy is used\n");
1658	<	painCave.isFatal = 0;
1659	<	simError();
1660	<	zconsForcePolicy->setData("BYNUMBER");
1655	>	sprintf(painCave.errMsg,
1656	>	"ZConstraint Warning: No force subtraction policy was set.\n"
1657	>	"\tOOPSE will use PolicyByMass.\n"
1658	>	"\tTo set the policy, use the zconsForcePolicy variable.\n");
1659	>	painCave.isFatal = 0;
1660	>	simError();
1661	>	zconsForcePolicy->setData("BYMASS");
1662		}
1663	<
1664	<	theInfo.addProperty(zconsForcePolicy);
1665	<
1663	>
1664	>	theInfo.addProperty(zconsForcePolicy);
1665	>
1666		//Determine the name of ouput file and add it into SimInfo's property list
1667		//Be careful, do not use inFileName, since it is a pointer which
1668		//point to a string at master node, and slave nodes do not contain that string
1669	<
1669	>
1670		string zconsOutput(theInfo.finalName);
1671	<
1671	>
1672		zconsOutput = zconsOutput.substr(0, zconsOutput.rfind(".")) + ".fz";
1673	<
1673	>
1674		StringData* zconsFilename = new StringData();
1675		zconsFilename->setID(ZCONSFILENAME_ID);
1676		zconsFilename->setData(zconsOutput);
1677	<
1677	>
1678		theInfo.addProperty(zconsFilename);
1679	<
1679	>
1680		//setup index, pos and other parameters of z-constraint molecules
1681		nZConstraints = globals->getNzConstraints();
1682		theInfo.nZconstraints = nZConstraints;
#	Line 1697 \| Line 1686 \| void SimSetup::setupZConstraint(SimInfo& theInfo)
1686
1687		ZConsParaData* zconsParaData = new ZConsParaData();
1688		zconsParaData->setID(ZCONSPARADATA_ID);
1689	<
1690	<	for(int i = 0; i < nZConstraints; i++){
1689	>
1690	>	for (int i = 0; i < nZConstraints; i++){
1691		tempParaItem.havingZPos = zconStamp[i]->haveZpos();
1692		tempParaItem.zPos = zconStamp[i]->getZpos();
1693		tempParaItem.zconsIndex = zconStamp[i]->getMolIndex();
#	Line 1707 \| Line 1696 \| void SimSetup::setupZConstraint(SimInfo& theInfo)
1696		zconsParaData->addItem(tempParaItem);
1697		}
1698
1699	+	//check the uniqueness of index
1700	+	if(!zconsParaData->isIndexUnique()){
1701	+	sprintf(painCave.errMsg,
1702	+	"ZConstraint Error: molIndex is not unique!\n");
1703	+	painCave.isFatal = 1;
1704	+	simError();
1705	+	}
1706	+
1707		//sort the parameters by index of molecules
1708		zconsParaData->sortByIndex();
1709
1710		//push data into siminfo, therefore, we can retrieve later
1711		theInfo.addProperty(zconsParaData);
1715	–
1712		}
1713	+
1714	+	void SimSetup::makeMinimizer(){
1715	+	/*
1716	+	OOPSEMinimizerBase* myOOPSEMinimizerBase;
1717	+	ObjFunctor1 * objFunc;
1718	+	OutputFunctor* outputFunc;
1719	+	ConcreteNLModel1* nlp;
1720	+	MinimizerParameterSet* param;
1721	+	ConjugateMinimizerBase* minimizer;
1722	+	int dim;
1723	+
1724	+	for (int i = 0; i < nInfo; i++){
1725	+	//creat
1726	+	myOOPSEMinimizerBase = new OOPSEMinimizerBase(&(info[i]), the_ff);
1727	+
1728	+	//creat the object functor;
1729	+	objFunc = (ObjFunctor1*) new ClassMemObjFunctor1<OOPSEMinimizerBase>
1730	+	(myOOPSEMinimizerBase, &OOPSEMinimizerBase::calcGradient);
1731	+
1732	+	//creat output functor;
1733	+	outputFunc = new ClassMemOutputFunctor<OOPSEMinimizerBase>
1734	+	(myOOPSEMinimizerBase, &OOPSEMinimizerBase::output);
1735	+
1736	+	//creat nonlinear model
1737	+	dim = myOOPSEMinimizerBase->getDim();
1738	+	nlp = new ConcreteNLModel1(dim, objFunc);
1739	+
1740	+	//prepare parameter set for minimizer
1741	+	param = new MinimizerParameterSet();
1742	+	param->setDefaultParameter();
1743	+
1744	+	if (globals->haveMinimizer()){
1745	+	param->setFTol(globals->getMinFTol());
1746	+	}
1747	+
1748	+	if (globals->haveMinGTol()){
1749	+	param->setGTol(globals->getMinGTol());
1750	+	}
1751	+
1752	+	if (globals->haveMinMaxIter()){
1753	+	param->setMaxIteration(globals->getMinMaxIter());
1754	+	}
1755	+
1756	+	if (globals->haveMinWriteFrq()){
1757	+	param->setMaxIteration(globals->getMinMaxIter());
1758	+	}
1759	+
1760	+	if (globals->haveMinWriteFrq()){
1761	+	param->setWriteFrq(globals->getMinWriteFrq());
1762	+	}
1763	+
1764	+	if (globals->haveMinResetFrq()){
1765	+	param->setResetFrq(globals->getMinResetFrq());
1766	+	}
1767	+
1768	+	if (globals->haveMinLSMaxIter()){
1769	+	param->setLineSearchMaxIteration(globals->getMinLSMaxIter());
1770	+	}
1771	+
1772	+	if (globals->haveMinLSTol()){
1773	+	param->setLineSearchTol(globals->getMinLSTol());
1774	+	}
1775	+
1776	+	//creat the minimizer
1777	+	minimizer = new PRCGMinimizer(nlp, param);
1778	+	minimizer->setLineSearchStrategy(nlp, GoldenSection);
1779	+	minimizer->setOutputFunctor(outputFunc);
1780	+
1781	+	//store the minimizer into simInfo
1782	+	info[i].the_minimizer = minimizer;
1783	+	info[i].has_minimizer = true;
1784	+	}
1785	+	*/
1786	+	}

Diff Legend

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

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents): Revision 708 by tim, Wed Aug 20 22:23:34 2003 UTC vs. Revision 1031 by tim, Fri Feb 6 18:58:06 2004 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/SimSetup.cpp (file contents):
Revision 708 by tim, Wed Aug 20 22:23:34 2003 UTC vs.
Revision 1031 by tim, Fri Feb 6 18:58:06 2004 UTC