OOPSE/libmdtools/SimInfo.cpp

#include <cstdlib>
#include <cstring>
#include <cmath>


#include "SimInfo.hpp"
#define __C
#include "fSimulation.h"
#include "simError.h"

#include "fortranWrappers.hpp"

#ifdef IS_MPI
#include "mpiSimulation.hpp"
#endif

SimInfo* currentInfo;

SimInfo::SimInfo(){
  excludes = NULL;
  n_constraints = 0;
  n_oriented = 0;
  n_dipoles = 0;
  ndf = 0;
  ndfRaw = 0;
  the_integrator = NULL;
  setTemp = 0;
  thermalTime = 0.0;
  rCut = 0.0;

  usePBC = 0;
  useLJ = 0; 
  useSticky = 0;
  useDipole = 0;
  useReactionField = 0;
  useGB = 0;
  useEAM = 0;

  wrapMeSimInfo( this );
}

void SimInfo::setBox(double newBox[3]) {

  double smallestBoxL, maxCutoff;
  int status;
  int i;

  for(i=0; i<9; i++) Hmat[i] = 0.0;;

  Hmat[0] = newBox[0];
  Hmat[4] = newBox[1];
  Hmat[8] = newBox[2];

  calcHmatI();
  calcBoxL();

  setFortranBoxSize(Hmat, HmatI, &orthoRhombic);

  smallestBoxL = boxLx;
  if (boxLy < smallestBoxL) smallestBoxL = boxLy;
  if (boxLz < smallestBoxL) smallestBoxL = boxLz;

  maxCutoff = smallestBoxL / 2.0;

  if (rList > maxCutoff) {
    sprintf( painCave.errMsg,
             "New Box size is forcing neighborlist radius down to %lf\n",
             maxCutoff );
    painCave.isFatal = 0;
    simError();

    rList = maxCutoff;

    sprintf( painCave.errMsg,
             "New Box size is forcing cutoff radius down to %lf\n",
             maxCutoff - 1.0 );
    painCave.isFatal = 0;
    simError();

    rCut = rList - 1.0;

    // list radius changed so we have to refresh the simulation structure.
    refreshSim();
  }

  if (rCut > maxCutoff) {
    sprintf( painCave.errMsg,
             "New Box size is forcing cutoff radius down to %lf\n",
             maxCutoff );
    painCave.isFatal = 0;
    simError();

    status = 0;
    LJ_new_rcut(&rCut, &status);
    if (status != 0) {
      sprintf( painCave.errMsg,
               "Error in recomputing LJ shifts based on new rcut\n");
      painCave.isFatal = 1;
      simError();
    }
  }
}

void SimInfo::setBoxM( double theBox[9] ){
  
  int i, status;
  double smallestBoxL, maxCutoff;

  for(i=0; i<9; i++) Hmat[i] = theBox[i];
  calcHmatI();
  calcBoxL();

  setFortranBoxSize(Hmat, HmatI, &orthoRhombic);
 
  smallestBoxL = boxLx;
  if (boxLy < smallestBoxL) smallestBoxL = boxLy;
  if (boxLz < smallestBoxL) smallestBoxL = boxLz;

  maxCutoff = smallestBoxL / 2.0;

  if (rList > maxCutoff) {
    sprintf( painCave.errMsg,
             "New Box size is forcing neighborlist radius down to %lf\n",
             maxCutoff );
    painCave.isFatal = 0;
    simError();

    rList = maxCutoff;

    sprintf( painCave.errMsg,
             "New Box size is forcing cutoff radius down to %lf\n",
             maxCutoff - 1.0 );
    painCave.isFatal = 0;
    simError();

    rCut = rList - 1.0;

    // list radius changed so we have to refresh the simulation structure.
    refreshSim();
  }

  if (rCut > maxCutoff) {
    sprintf( painCave.errMsg,
             "New Box size is forcing cutoff radius down to %lf\n",
             maxCutoff );
    painCave.isFatal = 0;
    simError();

    status = 0;
    LJ_new_rcut(&rCut, &status);
    if (status != 0) {
      sprintf( painCave.errMsg,
               "Error in recomputing LJ shifts based on new rcut\n");
      painCave.isFatal = 1;
      simError();
    }
  }
}
 

void SimInfo::getBox(double theBox[9]) {

  int i;
  for(i=0; i<9; i++) theBox[i] = Hmat[i];
}
 

void SimInfo::calcHmatI( void ) {

  double C[3][3];
  double detHmat;
  int i, j, k;
  double smallDiag;
  double tol;
  double sanity[3][3];

  // calculate the adjunct of Hmat;

  C[0][0] =  ( Hmat[4]*Hmat[8]) - (Hmat[7]*Hmat[5]);
  C[1][0] = -( Hmat[1]*Hmat[8]) + (Hmat[7]*Hmat[2]);
  C[2][0] =  ( Hmat[1]*Hmat[5]) - (Hmat[4]*Hmat[2]);

  C[0][1] = -( Hmat[3]*Hmat[8]) + (Hmat[6]*Hmat[5]);
  C[1][1] =  ( Hmat[0]*Hmat[8]) - (Hmat[6]*Hmat[2]);
  C[2][1] = -( Hmat[0]*Hmat[5]) + (Hmat[3]*Hmat[2]);

  C[0][2] =  ( Hmat[3]*Hmat[7]) - (Hmat[6]*Hmat[4]);
  C[1][2] = -( Hmat[0]*Hmat[7]) + (Hmat[6]*Hmat[1]);
  C[2][2] =  ( Hmat[0]*Hmat[4]) - (Hmat[3]*Hmat[1]);

  // calcutlate the determinant of Hmat
  
  detHmat = 0.0;
  for(i=0; i<3; i++) detHmat += Hmat[i] * C[i][0];

  
  // H^-1 = C^T / det(H)
  
  i=0;
  for(j=0; j<3; j++){
    for(k=0; k<3; k++){

      HmatI[i] = C[j][k] / detHmat;
      i++;
    }
  }

  // sanity check

  for(i=0; i<3; i++){
    for(j=0; j<3; j++){
      
      sanity[i][j] = 0.0;
      for(k=0; k<3; k++){
        sanity[i][j] += Hmat[3*k+i] * HmatI[3*j+k];
      }
    }
  }

  cerr << "sanity => \n" 
       << sanity[0][0] << "\t" << sanity[0][1] << "\t" << sanity [0][2] << "\n"
       << sanity[1][0] << "\t" << sanity[1][1] << "\t" << sanity [1][2] << "\n"
       << sanity[2][0] << "\t" << sanity[2][1] << "\t" << sanity [2][2] 
       << "\n";
    

  // check to see if Hmat is orthorhombic
  
  smallDiag = Hmat[0];
  if(smallDiag > Hmat[4]) smallDiag = Hmat[4];
  if(smallDiag > Hmat[8]) smallDiag = Hmat[8];
  tol = smallDiag * 1E-6;

  orthoRhombic = 1;
  for(i=0; (i<9) && orthoRhombic; i++){
    
    if( (i%4) ){ // ignore the diagonals (0, 4, and 8)
      orthoRhombic = (Hmat[i] <= tol);
    }
  }
    
}

void SimInfo::calcBoxL( void ){

  double dx, dy, dz, dsq;
  int i;

  // boxVol = h1 (dot) h2 (cross) h3

  boxVol = Hmat[0] * ( (Hmat[4]*Hmat[8]) - (Hmat[7]*Hmat[5]) )
         + Hmat[1] * ( (Hmat[5]*Hmat[6]) - (Hmat[8]*Hmat[3]) )
         + Hmat[2] * ( (Hmat[3]*Hmat[7]) - (Hmat[6]*Hmat[4]) );


  // boxLx
  
  dx = Hmat[0]; dy = Hmat[1]; dz = Hmat[2];
  dsq = dx*dx + dy*dy + dz*dz;
  boxLx = sqrt( dsq );

  // boxLy
  
  dx = Hmat[3]; dy = Hmat[4]; dz = Hmat[5];
  dsq = dx*dx + dy*dy + dz*dz;
  boxLy = sqrt( dsq );

  // boxLz
  
  dx = Hmat[6]; dy = Hmat[7]; dz = Hmat[8];
  dsq = dx*dx + dy*dy + dz*dz;
  boxLz = sqrt( dsq );
  
}


void SimInfo::wrapVector( double thePos[3] ){

  int i, j, k;
  double scaled[3];

  if( !orthoRhombic ){
    // calc the scaled coordinates.
    
    for(i=0; i<3; i++)
      scaled[i] = 
        thePos[0]*HmatI[i] + thePos[1]*HmatI[i+3] + thePos[3]*HmatI[i+6];
    
    // wrap the scaled coordinates
    
    for(i=0; i<3; i++)
      scaled[i] -= round(scaled[i]);
    
    // calc the wrapped real coordinates from the wrapped scaled coordinates
    
    for(i=0; i<3; i++)
      thePos[i] = 
        scaled[0]*Hmat[i] + scaled[1]*Hmat[i+3] + scaled[3]*Hmat[i+6];
  }
  else{
    // calc the scaled coordinates.
    
    for(i=0; i<3; i++)
      scaled[i] = thePos[i]*HmatI[i*4];
    
    // wrap the scaled coordinates
    
    for(i=0; i<3; i++)
      scaled[i] -= round(scaled[i]);
    
    // calc the wrapped real coordinates from the wrapped scaled coordinates
    
    for(i=0; i<3; i++)
      thePos[i] = scaled[i]*Hmat[i*4];
  }
    
    
}


int SimInfo::getNDF(){
  int ndf_local, ndf;
  
  ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;

#ifdef IS_MPI
  MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
#else
  ndf = ndf_local;
#endif

  ndf = ndf - 3;

  return ndf;
}

int SimInfo::getNDFraw() {
  int ndfRaw_local, ndfRaw;

  // Raw degrees of freedom that we have to set
  ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
  
#ifdef IS_MPI
  MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
#else
  ndfRaw = ndfRaw_local;
#endif

  return ndfRaw;
}
 
void SimInfo::refreshSim(){

  simtype fInfo;
  int isError;
  int n_global;
  int* excl;
  
  fInfo.rrf = 0.0;
  fInfo.rt = 0.0;
  fInfo.dielect = 0.0;

  fInfo.box[0] = box_x;
  fInfo.box[1] = box_y;
  fInfo.box[2] = box_z;

  fInfo.rlist = rList;
  fInfo.rcut = rCut;

  if( useDipole ){
    fInfo.rrf = ecr;
    fInfo.rt = ecr - est;
    if( useReactionField )fInfo.dielect = dielectric;
  }

  fInfo.SIM_uses_PBC = usePBC;
  //fInfo.SIM_uses_LJ = 0;
  fInfo.SIM_uses_LJ = useLJ;
  fInfo.SIM_uses_sticky = useSticky;
  //fInfo.SIM_uses_sticky = 0;
  fInfo.SIM_uses_dipoles = useDipole;
  //fInfo.SIM_uses_dipoles = 0;
  //fInfo.SIM_uses_RF = useReactionField;
  fInfo.SIM_uses_RF = 0;
  fInfo.SIM_uses_GB = useGB;
  fInfo.SIM_uses_EAM = useEAM;

  excl = Exclude::getArray();

#ifdef IS_MPI
  n_global = mpiSim->getTotAtoms();
#else
  n_global = n_atoms;
#endif

  isError = 0;

  setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, 
                  &nGlobalExcludes, globalExcludes, molMembershipArray, 
                  &isError );

  if( isError ){

    sprintf( painCave.errMsg,
             "There was an error setting the simulation information in fortran.\n" );
    painCave.isFatal = 1;
    simError();
  }

#ifdef IS_MPI
  sprintf( checkPointMsg,
           "succesfully sent the simulation information to fortran.\n");
  MPIcheckPoint();
#endif // is_mpi

  this->ndf = this->getNDF();
  this->ndfRaw = this->getNDFraw();

}

Revision:	569
Committed:	Tue Jul 1 21:33:45 2003 UTC (22 years, 4 months ago) by mmeineke
File size:	8741 byte(s)
Log Message:	working on adding the box matrix to everything.
#	User	Rev	Content
1	mmeineke	377	#include <cstdlib>
2			#include <cstring>
3	mmeineke	568	#include <cmath>
4	mmeineke	377
5
6			#include "SimInfo.hpp"
7			#define __C
8			#include "fSimulation.h"
9			#include "simError.h"
10
11			#include "fortranWrappers.hpp"
12
13	gezelter	490	#ifdef IS_MPI
14			#include "mpiSimulation.hpp"
15			#endif
16
17	mmeineke	377	SimInfo* currentInfo;
18
19			SimInfo::SimInfo(){
20			excludes = NULL;
21			n_constraints = 0;
22			n_oriented = 0;
23			n_dipoles = 0;
24	gezelter	458	ndf = 0;
25			ndfRaw = 0;
26	mmeineke	377	the_integrator = NULL;
27			setTemp = 0;
28			thermalTime = 0.0;
29	mmeineke	420	rCut = 0.0;
30	mmeineke	377
31			usePBC = 0;
32			useLJ = 0;
33			useSticky = 0;
34			useDipole = 0;
35			useReactionField = 0;
36			useGB = 0;
37			useEAM = 0;
38
39	gezelter	457	wrapMeSimInfo( this );
40			}
41	mmeineke	377
42	gezelter	457	void SimInfo::setBox(double newBox[3]) {
43	mmeineke	568
44			double smallestBoxL, maxCutoff;
45	gezelter	463	int status;
46	mmeineke	568	int i;
47	gezelter	463
48	mmeineke	568	for(i=0; i<9; i++) Hmat[i] = 0.0;;
49	gezelter	463
50	mmeineke	568	Hmat[0] = newBox[0];
51			Hmat[4] = newBox[1];
52			Hmat[8] = newBox[2];
53	gezelter	463
54	mmeineke	568	calcHmatI();
55			calcBoxL();
56
57	mmeineke	569	setFortranBoxSize(Hmat, HmatI, &orthoRhombic);
58	mmeineke	568
59			smallestBoxL = boxLx;
60			if (boxLy < smallestBoxL) smallestBoxL = boxLy;
61			if (boxLz < smallestBoxL) smallestBoxL = boxLz;
62
63			maxCutoff = smallestBoxL / 2.0;
64
65	gezelter	463	if (rList > maxCutoff) {
66			sprintf( painCave.errMsg,
67			"New Box size is forcing neighborlist radius down to %lf\n",
68			maxCutoff );
69			painCave.isFatal = 0;
70			simError();
71
72			rList = maxCutoff;
73
74			sprintf( painCave.errMsg,
75			"New Box size is forcing cutoff radius down to %lf\n",
76			maxCutoff - 1.0 );
77			painCave.isFatal = 0;
78			simError();
79
80			rCut = rList - 1.0;
81
82			// list radius changed so we have to refresh the simulation structure.
83			refreshSim();
84			}
85
86			if (rCut > maxCutoff) {
87			sprintf( painCave.errMsg,
88			"New Box size is forcing cutoff radius down to %lf\n",
89			maxCutoff );
90			painCave.isFatal = 0;
91			simError();
92
93			status = 0;
94			LJ_new_rcut(&rCut, &status);
95			if (status != 0) {
96			sprintf( painCave.errMsg,
97			"Error in recomputing LJ shifts based on new rcut\n");
98			painCave.isFatal = 1;
99			simError();
100			}
101			}
102	gezelter	457	}
103	mmeineke	377
104	mmeineke	568	void SimInfo::setBoxM( double theBox[9] ){
105
106			int i, status;
107			double smallestBoxL, maxCutoff;
108
109			for(i=0; i<9; i++) Hmat[i] = theBox[i];
110			calcHmatI();
111			calcBoxL();
112
113	mmeineke	569	setFortranBoxSize(Hmat, HmatI, &orthoRhombic);
114	mmeineke	568
115			smallestBoxL = boxLx;
116			if (boxLy < smallestBoxL) smallestBoxL = boxLy;
117			if (boxLz < smallestBoxL) smallestBoxL = boxLz;
118
119			maxCutoff = smallestBoxL / 2.0;
120
121			if (rList > maxCutoff) {
122			sprintf( painCave.errMsg,
123			"New Box size is forcing neighborlist radius down to %lf\n",
124			maxCutoff );
125			painCave.isFatal = 0;
126			simError();
127
128			rList = maxCutoff;
129
130			sprintf( painCave.errMsg,
131			"New Box size is forcing cutoff radius down to %lf\n",
132			maxCutoff - 1.0 );
133			painCave.isFatal = 0;
134			simError();
135
136			rCut = rList - 1.0;
137
138			// list radius changed so we have to refresh the simulation structure.
139			refreshSim();
140			}
141
142			if (rCut > maxCutoff) {
143			sprintf( painCave.errMsg,
144			"New Box size is forcing cutoff radius down to %lf\n",
145			maxCutoff );
146			painCave.isFatal = 0;
147			simError();
148
149			status = 0;
150			LJ_new_rcut(&rCut, &status);
151			if (status != 0) {
152			sprintf( painCave.errMsg,
153			"Error in recomputing LJ shifts based on new rcut\n");
154			painCave.isFatal = 1;
155			simError();
156			}
157			}
158	mmeineke	377	}
159	gezelter	458
160	mmeineke	568
161			void SimInfo::getBox(double theBox[9]) {
162
163			int i;
164			for(i=0; i<9; i++) theBox[i] = Hmat[i];
165			}
166
167
168			void SimInfo::calcHmatI( void ) {
169
170			double C[3][3];
171			double detHmat;
172			int i, j, k;
173	mmeineke	569	double smallDiag;
174			double tol;
175			double sanity[3][3];
176	mmeineke	568
177			// calculate the adjunct of Hmat;
178
179			C[0][0] = ( Hmat[4]Hmat[8]) - (Hmat[7]Hmat[5]);
180			C[1][0] = -( Hmat[1]Hmat[8]) + (Hmat[7]Hmat[2]);
181			C[2][0] = ( Hmat[1]Hmat[5]) - (Hmat[4]Hmat[2]);
182
183			C[0][1] = -( Hmat[3]Hmat[8]) + (Hmat[6]Hmat[5]);
184			C[1][1] = ( Hmat[0]Hmat[8]) - (Hmat[6]Hmat[2]);
185			C[2][1] = -( Hmat[0]Hmat[5]) + (Hmat[3]Hmat[2]);
186
187			C[0][2] = ( Hmat[3]Hmat[7]) - (Hmat[6]Hmat[4]);
188			C[1][2] = -( Hmat[0]Hmat[7]) + (Hmat[6]Hmat[1]);
189			C[2][2] = ( Hmat[0]Hmat[4]) - (Hmat[3]Hmat[1]);
190
191			// calcutlate the determinant of Hmat
192
193			detHmat = 0.0;
194			for(i=0; i<3; i++) detHmat += Hmat[i] * C[i][0];
195
196
197			// H^-1 = C^T / det(H)
198
199			i=0;
200			for(j=0; j<3; j++){
201			for(k=0; k<3; k++){
202
203			HmatI[i] = C[j][k] / detHmat;
204			i++;
205			}
206			}
207	mmeineke	569
208			// sanity check
209
210			for(i=0; i<3; i++){
211			for(j=0; j<3; j++){
212
213			sanity[i][j] = 0.0;
214			for(k=0; k<3; k++){
215			sanity[i][j] += Hmat[3k+i] HmatI[3*j+k];
216			}
217			}
218			}
219
220			cerr << "sanity => \n"
221			<< sanity[0][0] << "\t" << sanity[0][1] << "\t" << sanity [0][2] << "\n"
222			<< sanity[1][0] << "\t" << sanity[1][1] << "\t" << sanity [1][2] << "\n"
223			<< sanity[2][0] << "\t" << sanity[2][1] << "\t" << sanity [2][2]
224			<< "\n";
225
226
227			// check to see if Hmat is orthorhombic
228
229			smallDiag = Hmat[0];
230			if(smallDiag > Hmat[4]) smallDiag = Hmat[4];
231			if(smallDiag > Hmat[8]) smallDiag = Hmat[8];
232			tol = smallDiag * 1E-6;
233
234			orthoRhombic = 1;
235			for(i=0; (i<9) && orthoRhombic; i++){
236
237			if( (i%4) ){ // ignore the diagonals (0, 4, and 8)
238			orthoRhombic = (Hmat[i] <= tol);
239			}
240			}
241
242	mmeineke	568	}
243
244			void SimInfo::calcBoxL( void ){
245
246			double dx, dy, dz, dsq;
247			int i;
248
249			// boxVol = h1 (dot) h2 (cross) h3
250
251			boxVol = Hmat[0] * ( (Hmat[4]Hmat[8]) - (Hmat[7]Hmat[5]) )
252			+ Hmat[1] * ( (Hmat[5]Hmat[6]) - (Hmat[8]Hmat[3]) )
253			+ Hmat[2] * ( (Hmat[3]Hmat[7]) - (Hmat[6]Hmat[4]) );
254
255
256			// boxLx
257
258			dx = Hmat[0]; dy = Hmat[1]; dz = Hmat[2];
259			dsq = dxdx + dydy + dz*dz;
260			boxLx = sqrt( dsq );
261
262			// boxLy
263
264			dx = Hmat[3]; dy = Hmat[4]; dz = Hmat[5];
265			dsq = dxdx + dydy + dz*dz;
266			boxLy = sqrt( dsq );
267
268			// boxLz
269
270			dx = Hmat[6]; dy = Hmat[7]; dz = Hmat[8];
271			dsq = dxdx + dydy + dz*dz;
272			boxLz = sqrt( dsq );
273
274			}
275
276
277			void SimInfo::wrapVector( double thePos[3] ){
278
279			int i, j, k;
280			double scaled[3];
281
282	mmeineke	569	if( !orthoRhombic ){
283			// calc the scaled coordinates.
284
285			for(i=0; i<3; i++)
286			scaled[i] =
287			thePos[0]HmatI[i] + thePos[1]HmatI[i+3] + thePos[3]*HmatI[i+6];
288
289			// wrap the scaled coordinates
290
291			for(i=0; i<3; i++)
292			scaled[i] -= round(scaled[i]);
293
294			// calc the wrapped real coordinates from the wrapped scaled coordinates
295
296			for(i=0; i<3; i++)
297			thePos[i] =
298			scaled[0]Hmat[i] + scaled[1]Hmat[i+3] + scaled[3]*Hmat[i+6];
299			}
300			else{
301			// calc the scaled coordinates.
302
303			for(i=0; i<3; i++)
304			scaled[i] = thePos[i]HmatI[i4];
305
306			// wrap the scaled coordinates
307
308			for(i=0; i<3; i++)
309			scaled[i] -= round(scaled[i]);
310
311			// calc the wrapped real coordinates from the wrapped scaled coordinates
312
313			for(i=0; i<3; i++)
314			thePos[i] = scaled[i]Hmat[i4];
315			}
316
317
318	mmeineke	568	}
319
320
321	gezelter	458	int SimInfo::getNDF(){
322			int ndf_local, ndf;
323	gezelter	457
324	gezelter	458	ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;
325
326			#ifdef IS_MPI
327			MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
328			#else
329			ndf = ndf_local;
330			#endif
331
332			ndf = ndf - 3;
333
334			return ndf;
335			}
336
337			int SimInfo::getNDFraw() {
338			int ndfRaw_local, ndfRaw;
339
340			// Raw degrees of freedom that we have to set
341			ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
342
343			#ifdef IS_MPI
344			MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
345			#else
346			ndfRaw = ndfRaw_local;
347			#endif
348
349			return ndfRaw;
350			}
351
352	mmeineke	377	void SimInfo::refreshSim(){
353
354			simtype fInfo;
355			int isError;
356	gezelter	490	int n_global;
357	mmeineke	424	int* excl;
358	mmeineke	469
359			fInfo.rrf = 0.0;
360			fInfo.rt = 0.0;
361			fInfo.dielect = 0.0;
362	mmeineke	377
363			fInfo.box[0] = box_x;
364			fInfo.box[1] = box_y;
365			fInfo.box[2] = box_z;
366
367			fInfo.rlist = rList;
368			fInfo.rcut = rCut;
369
370	mmeineke	469	if( useDipole ){
371			fInfo.rrf = ecr;
372			fInfo.rt = ecr - est;
373			if( useReactionField )fInfo.dielect = dielectric;
374			}
375
376	mmeineke	377	fInfo.SIM_uses_PBC = usePBC;
377	mmeineke	443	//fInfo.SIM_uses_LJ = 0;
378	chuckv	439	fInfo.SIM_uses_LJ = useLJ;
379	mmeineke	443	fInfo.SIM_uses_sticky = useSticky;
380			//fInfo.SIM_uses_sticky = 0;
381	chuckv	482	fInfo.SIM_uses_dipoles = useDipole;
382			//fInfo.SIM_uses_dipoles = 0;
383	mmeineke	443	//fInfo.SIM_uses_RF = useReactionField;
384			fInfo.SIM_uses_RF = 0;
385	mmeineke	377	fInfo.SIM_uses_GB = useGB;
386			fInfo.SIM_uses_EAM = useEAM;
387
388	mmeineke	424	excl = Exclude::getArray();
389	mmeineke	377
390	gezelter	490	#ifdef IS_MPI
391			n_global = mpiSim->getTotAtoms();
392			#else
393			n_global = n_atoms;
394			#endif
395
396	mmeineke	377	isError = 0;
397
398	gezelter	490	setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl,
399	gezelter	483	&nGlobalExcludes, globalExcludes, molMembershipArray,
400			&isError );
401	mmeineke	377
402			if( isError ){
403
404			sprintf( painCave.errMsg,
405			"There was an error setting the simulation information in fortran.\n" );
406			painCave.isFatal = 1;
407			simError();
408			}
409
410			#ifdef IS_MPI
411			sprintf( checkPointMsg,
412			"succesfully sent the simulation information to fortran.\n");
413			MPIcheckPoint();
414			#endif // is_mpi
415	gezelter	458
416	gezelter	474	this->ndf = this->getNDF();
417			this->ndfRaw = this->getNDFraw();
418	gezelter	458
419	mmeineke	377	}
420