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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 674 by mmeineke, Mon Aug 11 18:29:46 2003 UTC vs.
Revision 1113 by tim, Thu Apr 15 16:18:26 2004 UTC

# Line 1 | Line 1
1 < #include <cstdlib>
2 < #include <cstring>
3 < #include <cmath>
1 > #include <stdlib.h>
2 > #include <string.h>
3 > #include <math.h>
4  
5   #include <iostream>
6   using namespace std;
# Line 12 | Line 12 | using namespace std;
12  
13   #include "fortranWrappers.hpp"
14  
15 + #include "MatVec3.h"
16 +
17   #ifdef IS_MPI
18   #include "mpiSimulation.hpp"
19   #endif
# Line 20 | Line 22 | inline double roundMe( double x ){
22    return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
23   }
24            
25 + inline double min( double a, double b ){
26 +  return (a < b ) ? a : b;
27 + }
28  
29   SimInfo* currentInfo;
30  
31   SimInfo::SimInfo(){
32 <  excludes = NULL;
32 >
33    n_constraints = 0;
34 +  nZconstraints = 0;
35    n_oriented = 0;
36    n_dipoles = 0;
37    ndf = 0;
# Line 38 | Line 44 | SimInfo::SimInfo(){
44    rCut = 0.0;
45    ecr = 0.0;
46    est = 0.0;
41 –  oldEcr = 0.0;
42 –  oldRcut = 0.0;
47  
48 <  haveOrigRcut = 0;
49 <  haveOrigEcr = 0;
48 >  haveRcut = 0;
49 >  haveEcr = 0;
50    boxIsInit = 0;
51    
52 <  
52 >  resetTime = 1e99;
53  
54 +  orthoRhombic = 0;
55 +  orthoTolerance = 1E-6;
56 +  useInitXSstate = true;
57 +
58    usePBC = 0;
59    useLJ = 0;
60    useSticky = 0;
61 <  useDipole = 0;
61 >  useCharges = 0;
62 >  useDipoles = 0;
63    useReactionField = 0;
64    useGB = 0;
65    useEAM = 0;
66  
67 +  excludes = Exclude::Instance();
68 +
69    myConfiguration = new SimState();
70  
71 +  has_minimizer = false;
72 +  the_minimizer =NULL;
73 +
74    wrapMeSimInfo( this );
75   }
76  
# Line 90 | Line 104 | void SimInfo::setBoxM( double theBox[3][3] ){
104  
105   void SimInfo::setBoxM( double theBox[3][3] ){
106    
107 <  int i, j, status;
94 <  double smallestBoxL, maxCutoff;
107 >  int i, j;
108    double FortranHmat[9]; // to preserve compatibility with Fortran the
109                           // ordering in the array is as follows:
110                           // [ 0 3 6 ]
# Line 99 | Line 112 | void SimInfo::setBoxM( double theBox[3][3] ){
112                           // [ 2 5 8 ]
113    double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
114  
102 –  
115    if( !boxIsInit ) boxIsInit = 1;
116  
117    for(i=0; i < 3; i++)
# Line 143 | Line 155 | void SimInfo::calcHmatInv( void ) {
155  
156   void SimInfo::calcHmatInv( void ) {
157    
158 +  int oldOrtho;
159    int i,j;
160    double smallDiag;
161    double tol;
# Line 150 | Line 163 | void SimInfo::calcHmatInv( void ) {
163  
164    invertMat3( Hmat, HmatInv );
165  
153 –  // Check the inverse to make sure it is sane:
154 –
155 –  matMul3( Hmat, HmatInv, sanity );
156 –    
166    // check to see if Hmat is orthorhombic
167    
168 <  smallDiag = Hmat[0][0];
160 <  if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1];
161 <  if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2];
162 <  tol = smallDiag * 1E-6;
168 >  oldOrtho = orthoRhombic;
169  
170 +  smallDiag = fabs(Hmat[0][0]);
171 +  if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]);
172 +  if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]);
173 +  tol = smallDiag * orthoTolerance;
174 +
175    orthoRhombic = 1;
176    
177    for (i = 0; i < 3; i++ ) {
178      for (j = 0 ; j < 3; j++) {
179        if (i != j) {
180          if (orthoRhombic) {
181 <          if (Hmat[i][j] >= tol) orthoRhombic = 0;
181 >          if ( fabs(Hmat[i][j]) >= tol) orthoRhombic = 0;
182          }        
183        }
184      }
185    }
175 – }
186  
187 < double SimInfo::matDet3(double a[3][3]) {
188 <  int i, j, k;
189 <  double determinant;
190 <
191 <  determinant = 0.0;
192 <
193 <  for(i = 0; i < 3; i++) {
194 <    j = (i+1)%3;
195 <    k = (i+2)%3;
196 <
197 <    determinant += a[0][i] * (a[1][j]*a[2][k] - a[1][k]*a[2][j]);
188 <  }
189 <
190 <  return determinant;
191 < }
192 <
193 < void SimInfo::invertMat3(double a[3][3], double b[3][3]) {
194 <  
195 <  int  i, j, k, l, m, n;
196 <  double determinant;
197 <
198 <  determinant = matDet3( a );
199 <
200 <  if (determinant == 0.0) {
201 <    sprintf( painCave.errMsg,
202 <             "Can't invert a matrix with a zero determinant!\n");
203 <    painCave.isFatal = 1;
204 <    simError();
205 <  }
206 <
207 <  for (i=0; i < 3; i++) {
208 <    j = (i+1)%3;
209 <    k = (i+2)%3;
210 <    for(l = 0; l < 3; l++) {
211 <      m = (l+1)%3;
212 <      n = (l+2)%3;
213 <      
214 <      b[l][i] = (a[j][m]*a[k][n] - a[j][n]*a[k][m]) / determinant;
187 >  if( oldOrtho != orthoRhombic ){
188 >    
189 >    if( orthoRhombic ){
190 >      sprintf( painCave.errMsg,
191 >               "OOPSE is switching from the default Non-Orthorhombic\n"
192 >               "\tto the faster Orthorhombic periodic boundary computations.\n"
193 >               "\tThis is usually a good thing, but if you wan't the\n"
194 >               "\tNon-Orthorhombic computations, make the orthoBoxTolerance\n"
195 >               "\tvariable ( currently set to %G ) smaller.\n",
196 >               orthoTolerance);
197 >      simError();
198      }
199 <  }
200 < }
201 <
202 < void SimInfo::matMul3(double a[3][3], double b[3][3], double c[3][3]) {
203 <  double r00, r01, r02, r10, r11, r12, r20, r21, r22;
204 <
205 <  r00 = a[0][0]*b[0][0] + a[0][1]*b[1][0] + a[0][2]*b[2][0];
206 <  r01 = a[0][0]*b[0][1] + a[0][1]*b[1][1] + a[0][2]*b[2][1];
207 <  r02 = a[0][0]*b[0][2] + a[0][1]*b[1][2] + a[0][2]*b[2][2];
208 <  
226 <  r10 = a[1][0]*b[0][0] + a[1][1]*b[1][0] + a[1][2]*b[2][0];
227 <  r11 = a[1][0]*b[0][1] + a[1][1]*b[1][1] + a[1][2]*b[2][1];
228 <  r12 = a[1][0]*b[0][2] + a[1][1]*b[1][2] + a[1][2]*b[2][2];
229 <  
230 <  r20 = a[2][0]*b[0][0] + a[2][1]*b[1][0] + a[2][2]*b[2][0];
231 <  r21 = a[2][0]*b[0][1] + a[2][1]*b[1][1] + a[2][2]*b[2][1];
232 <  r22 = a[2][0]*b[0][2] + a[2][1]*b[1][2] + a[2][2]*b[2][2];
233 <  
234 <  c[0][0] = r00; c[0][1] = r01; c[0][2] = r02;
235 <  c[1][0] = r10; c[1][1] = r11; c[1][2] = r12;
236 <  c[2][0] = r20; c[2][1] = r21; c[2][2] = r22;
237 < }
238 <
239 < void SimInfo::matVecMul3(double m[3][3], double inVec[3], double outVec[3]) {
240 <  double a0, a1, a2;
241 <
242 <  a0 = inVec[0];  a1 = inVec[1];  a2 = inVec[2];
243 <
244 <  outVec[0] = m[0][0]*a0 + m[0][1]*a1 + m[0][2]*a2;
245 <  outVec[1] = m[1][0]*a0 + m[1][1]*a1 + m[1][2]*a2;
246 <  outVec[2] = m[2][0]*a0 + m[2][1]*a1 + m[2][2]*a2;
247 < }
248 <
249 < void SimInfo::transposeMat3(double in[3][3], double out[3][3]) {
250 <  double temp[3][3];
251 <  int i, j;
252 <
253 <  for (i = 0; i < 3; i++) {
254 <    for (j = 0; j < 3; j++) {
255 <      temp[j][i] = in[i][j];
199 >    else {
200 >      sprintf( painCave.errMsg,
201 >               "OOPSE is switching from the faster Orthorhombic to the more\n"
202 >               "\tflexible Non-Orthorhombic periodic boundary computations.\n"
203 >               "\tThis is usually because the box has deformed under\n"
204 >               "\tNPTf integration. If you wan't to live on the edge with\n"
205 >               "\tthe Orthorhombic computations, make the orthoBoxTolerance\n"
206 >               "\tvariable ( currently set to %G ) larger.\n",
207 >               orthoTolerance);
208 >      simError();
209      }
210    }
258 –  for (i = 0; i < 3; i++) {
259 –    for (j = 0; j < 3; j++) {
260 –      out[i][j] = temp[i][j];
261 –    }
262 –  }
211   }
264 –  
265 – void SimInfo::printMat3(double A[3][3] ){
212  
267 –  std::cerr
268 –            << "[ " << A[0][0] << ", " << A[0][1] << ", " << A[0][2] << " ]\n"
269 –            << "[ " << A[1][0] << ", " << A[1][1] << ", " << A[1][2] << " ]\n"
270 –            << "[ " << A[2][0] << ", " << A[2][1] << ", " << A[2][2] << " ]\n";
271 – }
272 –
273 – void SimInfo::printMat9(double A[9] ){
274 –
275 –  std::cerr
276 –            << "[ " << A[0] << ", " << A[1] << ", " << A[2] << " ]\n"
277 –            << "[ " << A[3] << ", " << A[4] << ", " << A[5] << " ]\n"
278 –            << "[ " << A[6] << ", " << A[7] << ", " << A[8] << " ]\n";
279 – }
280 –
213   void SimInfo::calcBoxL( void ){
214  
215    double dx, dy, dz, dsq;
284 –  int i;
216  
217    // boxVol = Determinant of Hmat
218  
# Line 292 | Line 223 | void SimInfo::calcBoxL( void ){
223    dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0];
224    dsq = dx*dx + dy*dy + dz*dz;
225    boxL[0] = sqrt( dsq );
226 <  maxCutoff = 0.5 * boxL[0];
226 >  //maxCutoff = 0.5 * boxL[0];
227  
228    // boxLy
229    
230    dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1];
231    dsq = dx*dx + dy*dy + dz*dz;
232    boxL[1] = sqrt( dsq );
233 <  if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1];
233 >  //if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1];
234  
235 +
236    // boxLz
237    
238    dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2];
239    dsq = dx*dx + dy*dy + dz*dz;
240    boxL[2] = sqrt( dsq );
241 <  if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
241 >  //if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
242 >
243 >  //calculate the max cutoff
244 >  maxCutoff =  calcMaxCutOff();
245    
246    checkCutOffs();
247  
248   }
249  
250  
251 + double SimInfo::calcMaxCutOff(){
252 +
253 +  double ri[3], rj[3], rk[3];
254 +  double rij[3], rjk[3], rki[3];
255 +  double minDist;
256 +
257 +  ri[0] = Hmat[0][0];
258 +  ri[1] = Hmat[1][0];
259 +  ri[2] = Hmat[2][0];
260 +
261 +  rj[0] = Hmat[0][1];
262 +  rj[1] = Hmat[1][1];
263 +  rj[2] = Hmat[2][1];
264 +
265 +  rk[0] = Hmat[0][2];
266 +  rk[1] = Hmat[1][2];
267 +  rk[2] = Hmat[2][2];
268 +    
269 +  crossProduct3(ri, rj, rij);
270 +  distXY = dotProduct3(rk,rij) / norm3(rij);
271 +
272 +  crossProduct3(rj,rk, rjk);
273 +  distYZ = dotProduct3(ri,rjk) / norm3(rjk);
274 +
275 +  crossProduct3(rk,ri, rki);
276 +  distZX = dotProduct3(rj,rki) / norm3(rki);
277 +
278 +  minDist = min(min(distXY, distYZ), distZX);
279 +  return minDist/2;
280 +  
281 + }
282 +
283   void SimInfo::wrapVector( double thePos[3] ){
284  
285 <  int i, j, k;
285 >  int i;
286    double scaled[3];
287  
288    if( !orthoRhombic ){
# Line 353 | Line 320 | int SimInfo::getNDF(){
320  
321  
322   int SimInfo::getNDF(){
323 <  int ndf_local, ndf;
323 >  int ndf_local;
324 >
325 >  ndf_local = 0;
326    
327 <  ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;
327 >  for(int i = 0; i < integrableObjects.size(); i++){
328 >    ndf_local += 3;
329 >    if (integrableObjects[i]->isDirectional())
330 >      ndf_local += 3;
331 >  }
332  
333 +  // n_constraints is local, so subtract them on each processor:
334 +
335 +  ndf_local -= n_constraints;
336 +
337   #ifdef IS_MPI
338    MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
339   #else
340    ndf = ndf_local;
341   #endif
342  
343 +  // nZconstraints is global, as are the 3 COM translations for the
344 +  // entire system:
345 +
346    ndf = ndf - 3 - nZconstraints;
347  
348    return ndf;
349   }
350  
351   int SimInfo::getNDFraw() {
352 <  int ndfRaw_local, ndfRaw;
352 >  int ndfRaw_local;
353  
354    // Raw degrees of freedom that we have to set
355 <  ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
356 <  
355 >  ndfRaw_local = 0;
356 >
357 >  for(int i = 0; i < integrableObjects.size(); i++){
358 >    ndfRaw_local += 3;
359 >    if (integrableObjects[i]->isDirectional())
360 >      ndfRaw_local += 3;
361 >  }
362 >    
363   #ifdef IS_MPI
364    MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
365   #else
# Line 382 | Line 368 | int SimInfo::getNDFraw() {
368  
369    return ndfRaw;
370   }
371 <
371 >
372 > int SimInfo::getNDFtranslational() {
373 >  int ndfTrans_local;
374 >
375 >  ndfTrans_local = 3 * integrableObjects.size() - n_constraints;
376 >
377 >
378 > #ifdef IS_MPI
379 >  MPI_Allreduce(&ndfTrans_local,&ndfTrans,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
380 > #else
381 >  ndfTrans = ndfTrans_local;
382 > #endif
383 >
384 >  ndfTrans = ndfTrans - 3 - nZconstraints;
385 >
386 >  return ndfTrans;
387 > }
388 >
389 > int SimInfo::getTotIntegrableObjects() {
390 >  int nObjs_local;
391 >  int nObjs;
392 >
393 >  nObjs_local =  integrableObjects.size();
394 >
395 >
396 > #ifdef IS_MPI
397 >  MPI_Allreduce(&nObjs_local,&nObjs,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
398 > #else
399 >  nObjs = nObjs_local;
400 > #endif
401 >
402 >
403 >  return nObjs;
404 > }
405 >
406   void SimInfo::refreshSim(){
407  
408    simtype fInfo;
# Line 392 | Line 412 | void SimInfo::refreshSim(){
412  
413    fInfo.dielect = 0.0;
414  
415 <  if( useDipole ){
415 >  if( useDipoles ){
416      if( useReactionField )fInfo.dielect = dielectric;
417    }
418  
# Line 401 | Line 421 | void SimInfo::refreshSim(){
421    fInfo.SIM_uses_LJ = useLJ;
422    fInfo.SIM_uses_sticky = useSticky;
423    //fInfo.SIM_uses_sticky = 0;
424 <  fInfo.SIM_uses_dipoles = useDipole;
424 >  fInfo.SIM_uses_charges = useCharges;
425 >  fInfo.SIM_uses_dipoles = useDipoles;
426    //fInfo.SIM_uses_dipoles = 0;
427 <  //fInfo.SIM_uses_RF = useReactionField;
428 <  fInfo.SIM_uses_RF = 0;
427 >  fInfo.SIM_uses_RF = useReactionField;
428 >  //fInfo.SIM_uses_RF = 0;
429    fInfo.SIM_uses_GB = useGB;
430    fInfo.SIM_uses_EAM = useEAM;
431  
432 <  excl = Exclude::getArray();
432 >  n_exclude = excludes->getSize();
433 >  excl = excludes->getFortranArray();
434  
435   #ifdef IS_MPI
436    n_global = mpiSim->getTotAtoms();
# Line 438 | Line 460 | void SimInfo::refreshSim(){
460  
461    this->ndf = this->getNDF();
462    this->ndfRaw = this->getNDFraw();
463 <
463 >  this->ndfTrans = this->getNDFtranslational();
464   }
465  
466 + void SimInfo::setDefaultRcut( double theRcut ){
467  
468 < void SimInfo::setRcut( double theRcut ){
468 >  haveRcut = 1;
469 >  rCut = theRcut;
470  
471 <  if( !haveOrigRcut ){
448 <    haveOrigRcut = 1;
449 <    origRcut = theRcut;
450 <  }
471 >  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
472  
473 <  rCut = theRcut;
453 <  checkCutOffs();
473 >  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
474   }
475  
476 < void SimInfo::setEcr( double theEcr ){
476 > void SimInfo::setDefaultEcr( double theEcr ){
477  
478 <  if( !haveOrigEcr ){
459 <    haveOrigEcr = 1;
460 <    origEcr = theEcr;
461 <  }
462 <
478 >  haveEcr = 1;
479    ecr = theEcr;
480 <  checkCutOffs();
480 >  
481 >  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
482 >
483 >  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
484   }
485  
486 < void SimInfo::setEcr( double theEcr, double theEst ){
486 > void SimInfo::setDefaultEcr( double theEcr, double theEst ){
487  
488    est = theEst;
489 <  setEcr( theEcr );
489 >  setDefaultEcr( theEcr );
490   }
491  
492  
493   void SimInfo::checkCutOffs( void ){
494 <
476 <  int cutChanged = 0;
477 <
478 <
479 <
494 >  
495    if( boxIsInit ){
496      
497      //we need to check cutOffs against the box
498 <  
499 <    if(( maxCutoff > rCut )&&(usePBC)){
500 <      if( rCut < origRcut ){
501 <        rCut = origRcut;
502 <        if (rCut > maxCutoff) rCut = maxCutoff;
503 <        
504 <        sprintf( painCave.errMsg,
505 <                 "New Box size is setting the long range cutoff radius "
506 <                 "to %lf\n",
507 <                 rCut );
508 <        painCave.isFatal = 0;
509 <        simError();
510 <      }
498 >    
499 >    if( rCut > maxCutoff ){
500 >      sprintf( painCave.errMsg,
501 >               "LJrcut is too large for the current periodic box.\n"
502 >               "\tCurrent Value of LJrcut = %G at time %G\n "
503 >               "\tThis is larger than half of at least one of the\n"
504 >               "\tperiodic box vectors.  Right now, the Box matrix is:\n"
505 >               "\n, %G"
506 >               "\t[ %G %G %G ]\n"
507 >               "\t[ %G %G %G ]\n"
508 >               "\t[ %G %G %G ]\n",
509 >               rCut, currentTime, maxCutoff,
510 >               Hmat[0][0], Hmat[0][1], Hmat[0][2],
511 >               Hmat[1][0], Hmat[1][1], Hmat[1][2],
512 >               Hmat[2][0], Hmat[2][1], Hmat[2][2]);
513 >      painCave.isFatal = 1;
514 >      simError();
515      }
516 <
517 <    if( maxCutoff > ecr ){
518 <      if( ecr < origEcr ){
500 <        rCut = origEcr;
501 <        if (ecr > maxCutoff) ecr = maxCutoff;
502 <        
516 >    
517 >    if( haveEcr ){
518 >      if( ecr > maxCutoff ){
519          sprintf( painCave.errMsg,
520 <                 "New Box size is setting the electrostaticCutoffRadius "
521 <                 "to %lf\n",
522 <                 ecr );
523 <        painCave.isFatal = 0;
520 >                 "electrostaticCutoffRadius is too large for the current\n"
521 >                 "\tperiodic box.\n\n"
522 >                 "\tCurrent Value of ECR = %G at time %G\n "
523 >                 "\tThis is larger than half of at least one of the\n"
524 >                 "\tperiodic box vectors.  Right now, the Box matrix is:\n"
525 >                 "\n"
526 >                 "\t[ %G %G %G ]\n"
527 >                 "\t[ %G %G %G ]\n"
528 >                 "\t[ %G %G %G ]\n",
529 >                 ecr, currentTime,
530 >                 Hmat[0][0], Hmat[0][1], Hmat[0][2],
531 >                 Hmat[1][0], Hmat[1][1], Hmat[1][2],
532 >                 Hmat[2][0], Hmat[2][1], Hmat[2][2]);
533 >        painCave.isFatal = 1;
534          simError();
535        }
536      }
537 <
538 <
539 <    if ((rCut > maxCutoff)&&(usePBC)) {
540 <      sprintf( painCave.errMsg,
541 <               "New Box size is setting the long range cutoff radius "
542 <               "to %lf\n",
543 <               maxCutoff );
518 <      painCave.isFatal = 0;
519 <      simError();
520 <      rCut = maxCutoff;
521 <    }
522 <
523 <    if( ecr > maxCutoff){
524 <      sprintf( painCave.errMsg,
525 <               "New Box size is setting the electrostaticCutoffRadius "
526 <               "to %lf\n",
527 <               maxCutoff  );
528 <      painCave.isFatal = 0;
529 <      simError();      
530 <      ecr = maxCutoff;
531 <    }
532 <
533 <    
537 >  } else {
538 >    // initialize this stuff before using it, OK?
539 >    sprintf( painCave.errMsg,
540 >             "Trying to check cutoffs without a box.\n"
541 >             "\tOOPSE should have better programmers than that.\n" );
542 >    painCave.isFatal = 1;
543 >    simError();      
544    }
535 –  
536 –
537 –  if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1;
538 –
539 –  // rlist is the 1.0 plus max( rcut, ecr )
545    
541 –  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
542 –
543 –  if( cutChanged ){
544 –    
545 –    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
546 –  }
547 –
548 –  oldEcr = ecr;
549 –  oldRcut = rCut;
546   }
547  
548   void SimInfo::addProperty(GenericData* prop){
# Line 595 | Line 591 | vector<GenericData*> SimInfo::getProperties(){
591      
592    return result;
593   }
598 –
599 –

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