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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 660 by tim, Thu Jul 31 19:59:34 2003 UTC vs.
Revision 1139 by gezelter, Wed Apr 28 22:06:29 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;
38    ndfRaw = 0;
39 +  nZconstraints = 0;
40    the_integrator = NULL;
41    setTemp = 0;
42    thermalTime = 0.0;
# Line 37 | Line 44 | SimInfo::SimInfo(){
44    rCut = 0.0;
45    ecr = 0.0;
46    est = 0.0;
40 –  oldEcr = 0.0;
41 –  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 +  useMolecularCutoffs = 0;
67  
68 +  excludes = Exclude::Instance();
69 +
70 +  myConfiguration = new SimState();
71 +
72 +  has_minimizer = false;
73 +  the_minimizer =NULL;
74 +
75    wrapMeSimInfo( this );
76   }
77  
78 +
79   SimInfo::~SimInfo(){
80  
81 +  delete myConfiguration;
82 +
83    map<string, GenericData*>::iterator i;
84    
85    for(i = properties.begin(); i != properties.end(); i++)
86      delete (*i).second;
87 <
67 <  
87 >    
88   }
89  
90   void SimInfo::setBox(double newBox[3]) {
# Line 85 | Line 105 | void SimInfo::setBoxM( double theBox[3][3] ){
105  
106   void SimInfo::setBoxM( double theBox[3][3] ){
107    
108 <  int i, j, status;
89 <  double smallestBoxL, maxCutoff;
108 >  int i, j;
109    double FortranHmat[9]; // to preserve compatibility with Fortran the
110                           // ordering in the array is as follows:
111                           // [ 0 3 6 ]
# Line 94 | Line 113 | void SimInfo::setBoxM( double theBox[3][3] ){
113                           // [ 2 5 8 ]
114    double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
115  
97 –  
116    if( !boxIsInit ) boxIsInit = 1;
117  
118    for(i=0; i < 3; i++)
# Line 138 | Line 156 | void SimInfo::calcHmatInv( void ) {
156  
157   void SimInfo::calcHmatInv( void ) {
158    
159 +  int oldOrtho;
160    int i,j;
161    double smallDiag;
162    double tol;
# Line 145 | Line 164 | void SimInfo::calcHmatInv( void ) {
164  
165    invertMat3( Hmat, HmatInv );
166  
148 –  // Check the inverse to make sure it is sane:
149 –
150 –  matMul3( Hmat, HmatInv, sanity );
151 –    
167    // check to see if Hmat is orthorhombic
168    
169 <  smallDiag = Hmat[0][0];
155 <  if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1];
156 <  if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2];
157 <  tol = smallDiag * 1E-6;
169 >  oldOrtho = orthoRhombic;
170  
171 +  smallDiag = fabs(Hmat[0][0]);
172 +  if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]);
173 +  if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]);
174 +  tol = smallDiag * orthoTolerance;
175 +
176    orthoRhombic = 1;
177    
178    for (i = 0; i < 3; i++ ) {
179      for (j = 0 ; j < 3; j++) {
180        if (i != j) {
181          if (orthoRhombic) {
182 <          if (Hmat[i][j] >= tol) orthoRhombic = 0;
182 >          if ( fabs(Hmat[i][j]) >= tol) orthoRhombic = 0;
183          }        
184        }
185      }
186    }
170 – }
187  
188 < double SimInfo::matDet3(double a[3][3]) {
189 <  int i, j, k;
190 <  double determinant;
191 <
192 <  determinant = 0.0;
193 <
194 <  for(i = 0; i < 3; i++) {
195 <    j = (i+1)%3;
196 <    k = (i+2)%3;
197 <
198 <    determinant += a[0][i] * (a[1][j]*a[2][k] - a[1][k]*a[2][j]);
183 <  }
184 <
185 <  return determinant;
186 < }
187 <
188 < void SimInfo::invertMat3(double a[3][3], double b[3][3]) {
189 <  
190 <  int  i, j, k, l, m, n;
191 <  double determinant;
192 <
193 <  determinant = matDet3( a );
194 <
195 <  if (determinant == 0.0) {
196 <    sprintf( painCave.errMsg,
197 <             "Can't invert a matrix with a zero determinant!\n");
198 <    painCave.isFatal = 1;
199 <    simError();
200 <  }
201 <
202 <  for (i=0; i < 3; i++) {
203 <    j = (i+1)%3;
204 <    k = (i+2)%3;
205 <    for(l = 0; l < 3; l++) {
206 <      m = (l+1)%3;
207 <      n = (l+2)%3;
208 <      
209 <      b[l][i] = (a[j][m]*a[k][n] - a[j][n]*a[k][m]) / determinant;
188 >  if( oldOrtho != orthoRhombic ){
189 >    
190 >    if( orthoRhombic ){
191 >      sprintf( painCave.errMsg,
192 >               "OOPSE is switching from the default Non-Orthorhombic\n"
193 >               "\tto the faster Orthorhombic periodic boundary computations.\n"
194 >               "\tThis is usually a good thing, but if you wan't the\n"
195 >               "\tNon-Orthorhombic computations, make the orthoBoxTolerance\n"
196 >               "\tvariable ( currently set to %G ) smaller.\n",
197 >               orthoTolerance);
198 >      simError();
199      }
200 <  }
201 < }
202 <
203 < void SimInfo::matMul3(double a[3][3], double b[3][3], double c[3][3]) {
204 <  double r00, r01, r02, r10, r11, r12, r20, r21, r22;
205 <
206 <  r00 = a[0][0]*b[0][0] + a[0][1]*b[1][0] + a[0][2]*b[2][0];
207 <  r01 = a[0][0]*b[0][1] + a[0][1]*b[1][1] + a[0][2]*b[2][1];
208 <  r02 = a[0][0]*b[0][2] + a[0][1]*b[1][2] + a[0][2]*b[2][2];
209 <  
221 <  r10 = a[1][0]*b[0][0] + a[1][1]*b[1][0] + a[1][2]*b[2][0];
222 <  r11 = a[1][0]*b[0][1] + a[1][1]*b[1][1] + a[1][2]*b[2][1];
223 <  r12 = a[1][0]*b[0][2] + a[1][1]*b[1][2] + a[1][2]*b[2][2];
224 <  
225 <  r20 = a[2][0]*b[0][0] + a[2][1]*b[1][0] + a[2][2]*b[2][0];
226 <  r21 = a[2][0]*b[0][1] + a[2][1]*b[1][1] + a[2][2]*b[2][1];
227 <  r22 = a[2][0]*b[0][2] + a[2][1]*b[1][2] + a[2][2]*b[2][2];
228 <  
229 <  c[0][0] = r00; c[0][1] = r01; c[0][2] = r02;
230 <  c[1][0] = r10; c[1][1] = r11; c[1][2] = r12;
231 <  c[2][0] = r20; c[2][1] = r21; c[2][2] = r22;
232 < }
233 <
234 < void SimInfo::matVecMul3(double m[3][3], double inVec[3], double outVec[3]) {
235 <  double a0, a1, a2;
236 <
237 <  a0 = inVec[0];  a1 = inVec[1];  a2 = inVec[2];
238 <
239 <  outVec[0] = m[0][0]*a0 + m[0][1]*a1 + m[0][2]*a2;
240 <  outVec[1] = m[1][0]*a0 + m[1][1]*a1 + m[1][2]*a2;
241 <  outVec[2] = m[2][0]*a0 + m[2][1]*a1 + m[2][2]*a2;
242 < }
243 <
244 < void SimInfo::transposeMat3(double in[3][3], double out[3][3]) {
245 <  double temp[3][3];
246 <  int i, j;
247 <
248 <  for (i = 0; i < 3; i++) {
249 <    for (j = 0; j < 3; j++) {
250 <      temp[j][i] = in[i][j];
200 >    else {
201 >      sprintf( painCave.errMsg,
202 >               "OOPSE is switching from the faster Orthorhombic to the more\n"
203 >               "\tflexible Non-Orthorhombic periodic boundary computations.\n"
204 >               "\tThis is usually because the box has deformed under\n"
205 >               "\tNPTf integration. If you wan't to live on the edge with\n"
206 >               "\tthe Orthorhombic computations, make the orthoBoxTolerance\n"
207 >               "\tvariable ( currently set to %G ) larger.\n",
208 >               orthoTolerance);
209 >      simError();
210      }
211    }
253 –  for (i = 0; i < 3; i++) {
254 –    for (j = 0; j < 3; j++) {
255 –      out[i][j] = temp[i][j];
256 –    }
257 –  }
212   }
259 –  
260 – void SimInfo::printMat3(double A[3][3] ){
213  
262 –  std::cerr
263 –            << "[ " << A[0][0] << ", " << A[0][1] << ", " << A[0][2] << " ]\n"
264 –            << "[ " << A[1][0] << ", " << A[1][1] << ", " << A[1][2] << " ]\n"
265 –            << "[ " << A[2][0] << ", " << A[2][1] << ", " << A[2][2] << " ]\n";
266 – }
267 –
268 – void SimInfo::printMat9(double A[9] ){
269 –
270 –  std::cerr
271 –            << "[ " << A[0] << ", " << A[1] << ", " << A[2] << " ]\n"
272 –            << "[ " << A[3] << ", " << A[4] << ", " << A[5] << " ]\n"
273 –            << "[ " << A[6] << ", " << A[7] << ", " << A[8] << " ]\n";
274 – }
275 –
214   void SimInfo::calcBoxL( void ){
215  
216    double dx, dy, dz, dsq;
279 –  int i;
217  
218    // boxVol = Determinant of Hmat
219  
# Line 287 | Line 224 | void SimInfo::calcBoxL( void ){
224    dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0];
225    dsq = dx*dx + dy*dy + dz*dz;
226    boxL[0] = sqrt( dsq );
227 <  maxCutoff = 0.5 * boxL[0];
227 >  //maxCutoff = 0.5 * boxL[0];
228  
229    // boxLy
230    
231    dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1];
232    dsq = dx*dx + dy*dy + dz*dz;
233    boxL[1] = sqrt( dsq );
234 <  if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1];
234 >  //if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1];
235  
236 +
237    // boxLz
238    
239    dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2];
240    dsq = dx*dx + dy*dy + dz*dz;
241    boxL[2] = sqrt( dsq );
242 <  if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
242 >  //if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
243  
244 +  //calculate the max cutoff
245 +  maxCutoff =  calcMaxCutOff();
246 +  
247 +  checkCutOffs();
248 +
249   }
250  
251  
252 + double SimInfo::calcMaxCutOff(){
253 +
254 +  double ri[3], rj[3], rk[3];
255 +  double rij[3], rjk[3], rki[3];
256 +  double minDist;
257 +
258 +  ri[0] = Hmat[0][0];
259 +  ri[1] = Hmat[1][0];
260 +  ri[2] = Hmat[2][0];
261 +
262 +  rj[0] = Hmat[0][1];
263 +  rj[1] = Hmat[1][1];
264 +  rj[2] = Hmat[2][1];
265 +
266 +  rk[0] = Hmat[0][2];
267 +  rk[1] = Hmat[1][2];
268 +  rk[2] = Hmat[2][2];
269 +    
270 +  crossProduct3(ri, rj, rij);
271 +  distXY = dotProduct3(rk,rij) / norm3(rij);
272 +
273 +  crossProduct3(rj,rk, rjk);
274 +  distYZ = dotProduct3(ri,rjk) / norm3(rjk);
275 +
276 +  crossProduct3(rk,ri, rki);
277 +  distZX = dotProduct3(rj,rki) / norm3(rki);
278 +
279 +  minDist = min(min(distXY, distYZ), distZX);
280 +  return minDist/2;
281 +  
282 + }
283 +
284   void SimInfo::wrapVector( double thePos[3] ){
285  
286 <  int i, j, k;
286 >  int i;
287    double scaled[3];
288  
289    if( !orthoRhombic ){
# Line 346 | Line 321 | int SimInfo::getNDF(){
321  
322  
323   int SimInfo::getNDF(){
324 <  int ndf_local, ndf;
324 >  int ndf_local;
325 >
326 >  ndf_local = 0;
327    
328 <  ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;
328 >  for(int i = 0; i < integrableObjects.size(); i++){
329 >    ndf_local += 3;
330 >    if (integrableObjects[i]->isDirectional()) {
331 >      if (integrableObjects[i]->isLinear())
332 >        ndf_local += 2;
333 >      else
334 >        ndf_local += 3;
335 >    }
336 >  }
337  
338 +  // n_constraints is local, so subtract them on each processor:
339 +
340 +  ndf_local -= n_constraints;
341 +
342   #ifdef IS_MPI
343    MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
344   #else
345    ndf = ndf_local;
346   #endif
347  
348 <  ndf = ndf - 3;
348 >  // nZconstraints is global, as are the 3 COM translations for the
349 >  // entire system:
350  
351 +  ndf = ndf - 3 - nZconstraints;
352 +
353    return ndf;
354   }
355  
356   int SimInfo::getNDFraw() {
357 <  int ndfRaw_local, ndfRaw;
357 >  int ndfRaw_local;
358  
359    // Raw degrees of freedom that we have to set
360 <  ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
361 <  
360 >  ndfRaw_local = 0;
361 >
362 >  for(int i = 0; i < integrableObjects.size(); i++){
363 >    ndfRaw_local += 3;
364 >    if (integrableObjects[i]->isDirectional()) {
365 >       if (integrableObjects[i]->isLinear())
366 >        ndfRaw_local += 2;
367 >      else
368 >        ndfRaw_local += 3;
369 >    }
370 >  }
371 >    
372   #ifdef IS_MPI
373    MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
374   #else
# Line 375 | Line 377 | int SimInfo::getNDFraw() {
377  
378    return ndfRaw;
379   }
380 <
380 >
381 > int SimInfo::getNDFtranslational() {
382 >  int ndfTrans_local;
383 >
384 >  ndfTrans_local = 3 * integrableObjects.size() - n_constraints;
385 >
386 >
387 > #ifdef IS_MPI
388 >  MPI_Allreduce(&ndfTrans_local,&ndfTrans,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
389 > #else
390 >  ndfTrans = ndfTrans_local;
391 > #endif
392 >
393 >  ndfTrans = ndfTrans - 3 - nZconstraints;
394 >
395 >  return ndfTrans;
396 > }
397 >
398 > int SimInfo::getTotIntegrableObjects() {
399 >  int nObjs_local;
400 >  int nObjs;
401 >
402 >  nObjs_local =  integrableObjects.size();
403 >
404 >
405 > #ifdef IS_MPI
406 >  MPI_Allreduce(&nObjs_local,&nObjs,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
407 > #else
408 >  nObjs = nObjs_local;
409 > #endif
410 >
411 >
412 >  return nObjs;
413 > }
414 >
415   void SimInfo::refreshSim(){
416  
417    simtype fInfo;
# Line 385 | Line 421 | void SimInfo::refreshSim(){
421  
422    fInfo.dielect = 0.0;
423  
424 <  if( useDipole ){
424 >  if( useDipoles ){
425      if( useReactionField )fInfo.dielect = dielectric;
426    }
427  
# Line 394 | Line 430 | void SimInfo::refreshSim(){
430    fInfo.SIM_uses_LJ = useLJ;
431    fInfo.SIM_uses_sticky = useSticky;
432    //fInfo.SIM_uses_sticky = 0;
433 <  fInfo.SIM_uses_dipoles = useDipole;
433 >  fInfo.SIM_uses_charges = useCharges;
434 >  fInfo.SIM_uses_dipoles = useDipoles;
435    //fInfo.SIM_uses_dipoles = 0;
436 <  //fInfo.SIM_uses_RF = useReactionField;
437 <  fInfo.SIM_uses_RF = 0;
436 >  fInfo.SIM_uses_RF = useReactionField;
437 >  //fInfo.SIM_uses_RF = 0;
438    fInfo.SIM_uses_GB = useGB;
439    fInfo.SIM_uses_EAM = useEAM;
440 +  fInfo.SIM_uses_molecular_cutoffs = useMolecularCutoffs;
441  
442 <  excl = Exclude::getArray();
442 >  n_exclude = excludes->getSize();
443 >  excl = excludes->getFortranArray();
444  
445   #ifdef IS_MPI
446    n_global = mpiSim->getTotAtoms();
# Line 431 | Line 470 | void SimInfo::refreshSim(){
470  
471    this->ndf = this->getNDF();
472    this->ndfRaw = this->getNDFraw();
473 <
473 >  this->ndfTrans = this->getNDFtranslational();
474   }
475  
476 + void SimInfo::setDefaultRcut( double theRcut ){
477  
478 < void SimInfo::setRcut( double theRcut ){
478 >  haveRcut = 1;
479 >  rCut = theRcut;
480  
481 <  if( !haveOrigRcut ){
441 <    haveOrigRcut = 1;
442 <    origRcut = theRcut;
443 <  }
481 >  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
482  
483 <  rCut = theRcut;
446 <  checkCutOffs();
483 >  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
484   }
485  
486 < void SimInfo::setEcr( double theEcr ){
486 > void SimInfo::setDefaultEcr( double theEcr ){
487  
488 <  if( !haveOrigEcr ){
452 <    haveOrigEcr = 1;
453 <    origEcr = theEcr;
454 <  }
455 <
488 >  haveEcr = 1;
489    ecr = theEcr;
490 <  checkCutOffs();
490 >  
491 >  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
492 >
493 >  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
494   }
495  
496 < void SimInfo::setEcr( double theEcr, double theEst ){
496 > void SimInfo::setDefaultEcr( double theEcr, double theEst ){
497  
498    est = theEst;
499 <  setEcr( theEcr );
499 >  setDefaultEcr( theEcr );
500   }
501  
502  
503   void SimInfo::checkCutOffs( void ){
504 <
469 <  int cutChanged = 0;
470 <
504 >  
505    if( boxIsInit ){
506      
507      //we need to check cutOffs against the box
508      
509 <    if( maxCutoff > rCut ){
510 <      if( rCut < origRcut ){
511 <        rCut = origRcut;
512 <        if (rCut > maxCutoff) rCut = maxCutoff;
513 <        
514 <        sprintf( painCave.errMsg,
515 <                 "New Box size is setting the long range cutoff radius "
516 <                 "to %lf\n",
517 <                 rCut );
518 <        painCave.isFatal = 0;
519 <        simError();
520 <      }
509 >    if( rCut > maxCutoff ){
510 >      sprintf( painCave.errMsg,
511 >               "LJrcut is too large for the current periodic box.\n"
512 >               "\tCurrent Value of LJrcut = %G at time %G\n "
513 >               "\tThis is larger than half of at least one of the\n"
514 >               "\tperiodic box vectors.  Right now, the Box matrix is:\n"
515 >               "\n"
516 >               "\t[ %G %G %G ]\n"
517 >               "\t[ %G %G %G ]\n"
518 >               "\t[ %G %G %G ]\n",
519 >               rCut, currentTime,
520 >               Hmat[0][0], Hmat[0][1], Hmat[0][2],
521 >               Hmat[1][0], Hmat[1][1], Hmat[1][2],
522 >               Hmat[2][0], Hmat[2][1], Hmat[2][2]);
523 >      painCave.isFatal = 1;
524 >      simError();
525      }
526 <
527 <    if( maxCutoff > ecr ){
528 <      if( ecr < origEcr ){
491 <        rCut = origEcr;
492 <        if (ecr > maxCutoff) ecr = maxCutoff;
493 <        
526 >    
527 >    if( haveEcr ){
528 >      if( ecr > maxCutoff ){
529          sprintf( painCave.errMsg,
530 <                 "New Box size is setting the electrostaticCutoffRadius "
531 <                 "to %lf\n",
532 <                 ecr );
533 <        painCave.isFatal = 0;
530 >                 "electrostaticCutoffRadius is too large for the current\n"
531 >                 "\tperiodic box.\n\n"
532 >                 "\tCurrent Value of ECR = %G at time %G\n "
533 >                 "\tThis is larger than half of at least one of the\n"
534 >                 "\tperiodic box vectors.  Right now, the Box matrix is:\n"
535 >                 "\n"
536 >                 "\t[ %G %G %G ]\n"
537 >                 "\t[ %G %G %G ]\n"
538 >                 "\t[ %G %G %G ]\n",
539 >                 ecr, currentTime,
540 >                 Hmat[0][0], Hmat[0][1], Hmat[0][2],
541 >                 Hmat[1][0], Hmat[1][1], Hmat[1][2],
542 >                 Hmat[2][0], Hmat[2][1], Hmat[2][2]);
543 >        painCave.isFatal = 1;
544          simError();
545        }
546      }
547 <
548 <
549 <    if (rCut > maxCutoff) {
550 <      sprintf( painCave.errMsg,
551 <               "New Box size is setting the long range cutoff radius "
552 <               "to %lf\n",
553 <               maxCutoff );
509 <      painCave.isFatal = 0;
510 <      simError();
511 <      rCut = maxCutoff;
512 <    }
513 <
514 <    if( ecr > maxCutoff){
515 <      sprintf( painCave.errMsg,
516 <               "New Box size is setting the electrostaticCutoffRadius "
517 <               "to %lf\n",
518 <               maxCutoff  );
519 <      painCave.isFatal = 0;
520 <      simError();      
521 <      ecr = maxCutoff;
522 <    }
523 <
524 <    
547 >  } else {
548 >    // initialize this stuff before using it, OK?
549 >    sprintf( painCave.errMsg,
550 >             "Trying to check cutoffs without a box.\n"
551 >             "\tOOPSE should have better programmers than that.\n" );
552 >    painCave.isFatal = 1;
553 >    simError();      
554    }
526 –  
527 –
528 –  if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1;
529 –
530 –  // rlist is the 1.0 plus max( rcut, ecr )
555    
532 –  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
533 –
534 –  if( cutChanged ){
535 –    
536 –    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
537 –  }
538 –
539 –  oldEcr = ecr;
540 –  oldRcut = rCut;
556   }
557  
558   void SimInfo::addProperty(GenericData* prop){
# Line 576 | Line 591 | GenericData* SimInfo::getProperty(const string& propNa
591      return NULL;  
592   }
593  
579 – vector<GenericData*> SimInfo::getProperties(){
580 –
581 –  vector<GenericData*> result;
582 –  map<string, GenericData*>::iterator i;
583 –  
584 –  for(i = properties.begin(); i != properties.end(); i++)
585 –    result.push_back((*i).second);
586 –    
587 –  return result;
588 – }
589 –
590 –

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