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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 621 by gezelter, Wed Jul 16 02:11:02 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;
43 +  currentTime = 0.0;
44    rCut = 0.0;
45    ecr = 0.0;
46    est = 0.0;
47  
48 +  haveRcut = 0;
49 +  haveEcr = 0;
50 +  boxIsInit = 0;
51 +  
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 +    
88 + }
89 +
90   void SimInfo::setBox(double newBox[3]) {
91    
92    int i, j;
# Line 66 | Line 105 | void SimInfo::setBoxM( double theBox[3][3] ){
105  
106   void SimInfo::setBoxM( double theBox[3][3] ){
107    
108 <  int i, j, status;
70 <  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 75 | Line 113 | void SimInfo::setBoxM( double theBox[3][3] ){
113                           // [ 2 5 8 ]
114    double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
115  
116 +  if( !boxIsInit ) boxIsInit = 1;
117  
118    for(i=0; i < 3; i++)
119      for (j=0; j < 3; j++) Hmat[i][j] = theBox[i][j];
120    
82 –  //  cerr
83 –  // << "setting Hmat ->\n"
84 –  // << "[ " << Hmat[0][0] << ", " << Hmat[0][1] << ", " << Hmat[0][2] << " ]\n"
85 –  // << "[ " << Hmat[1][0] << ", " << Hmat[1][1] << ", " << Hmat[1][2] << " ]\n"
86 –  // << "[ " << Hmat[2][0] << ", " << Hmat[2][1] << ", " << Hmat[2][2] << " ]\n";
87 –
121    calcBoxL();
122    calcHmatInv();
123  
# Line 97 | Line 130 | void SimInfo::setBoxM( double theBox[3][3] ){
130  
131    setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic);
132  
100 –  smallestBoxL = boxL[0];
101 –  if (boxL[1] < smallestBoxL) smallestBoxL = boxL[1];
102 –  if (boxL[2] > smallestBoxL) smallestBoxL = boxL[2];
103 –
104 –  maxCutoff = smallestBoxL / 2.0;
105 –
106 –  if (rList > maxCutoff) {
107 –    sprintf( painCave.errMsg,
108 –             "New Box size is forcing neighborlist radius down to %lf\n",
109 –             maxCutoff );
110 –    painCave.isFatal = 0;
111 –    simError();
112 –    rList = maxCutoff;
113 –
114 –    if (rCut > (rList - 1.0)) {
115 –      sprintf( painCave.errMsg,
116 –               "New Box size is forcing LJ cutoff radius down to %lf\n",
117 –               rList - 1.0 );
118 –      painCave.isFatal = 0;
119 –      simError();
120 –      rCut = rList - 1.0;
121 –    }
122 –
123 –    if( ecr > (rList - 1.0) ){
124 –      sprintf( painCave.errMsg,
125 –               "New Box size is forcing electrostaticCutoffRadius "
126 –               "down to %lf\n"
127 –               "electrostaticSkinThickness is now %lf\n",
128 –               rList - 1.0, 0.05*(rList-1.0) );
129 –      painCave.isFatal = 0;
130 –      simError();      
131 –      ecr = maxCutoff;
132 –      est = 0.05 * ecr;
133 –    }
134 –
135 –    // At least one of the radii changed, so we need a refresh:
136 –    refreshSim();
137 –  }    
133   }
134  
135  
# Line 161 | 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 168 | Line 164 | void SimInfo::calcHmatInv( void ) {
164  
165    invertMat3( Hmat, HmatInv );
166  
171 –  // Check the inverse to make sure it is sane:
172 –
173 –  matMul3( Hmat, HmatInv, sanity );
174 –    
167    // check to see if Hmat is orthorhombic
168    
169 <  smallDiag = Hmat[0][0];
178 <  if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1];
179 <  if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2];
180 <  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    }
193 – }
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]);
206 <  }
207 <
208 <  return determinant;
209 < }
210 <
211 < void SimInfo::invertMat3(double a[3][3], double b[3][3]) {
212 <  
213 <  int  i, j, k, l, m, n;
214 <  double determinant;
215 <
216 <  determinant = matDet3( a );
217 <
218 <  if (determinant == 0.0) {
219 <    sprintf( painCave.errMsg,
220 <             "Can't invert a matrix with a zero determinant!\n");
221 <    painCave.isFatal = 1;
222 <    simError();
223 <  }
224 <
225 <  for (i=0; i < 3; i++) {
226 <    j = (i+1)%3;
227 <    k = (i+2)%3;
228 <    for(l = 0; l < 3; l++) {
229 <      m = (l+1)%3;
230 <      n = (l+2)%3;
231 <      
232 <      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 <  
244 <  r10 = a[1][0]*b[0][0] + a[1][1]*b[1][0] + a[1][2]*b[2][0];
245 <  r11 = a[1][0]*b[0][1] + a[1][1]*b[1][1] + a[1][2]*b[2][1];
246 <  r12 = a[1][0]*b[0][2] + a[1][1]*b[1][2] + a[1][2]*b[2][2];
247 <  
248 <  r20 = a[2][0]*b[0][0] + a[2][1]*b[1][0] + a[2][2]*b[2][0];
249 <  r21 = a[2][0]*b[0][1] + a[2][1]*b[1][1] + a[2][2]*b[2][1];
250 <  r22 = a[2][0]*b[0][2] + a[2][1]*b[1][2] + a[2][2]*b[2][2];
251 <  
252 <  c[0][0] = r00; c[0][1] = r01; c[0][2] = r02;
253 <  c[1][0] = r10; c[1][1] = r11; c[1][2] = r12;
254 <  c[2][0] = r20; c[2][1] = r21; c[2][2] = r22;
255 < }
256 <
257 < void SimInfo::matVecMul3(double m[3][3], double inVec[3], double outVec[3]) {
258 <  double a0, a1, a2;
259 <
260 <  a0 = inVec[0];  a1 = inVec[1];  a2 = inVec[2];
261 <
262 <  outVec[0] = m[0][0]*a0 + m[0][1]*a1 + m[0][2]*a2;
263 <  outVec[1] = m[1][0]*a0 + m[1][1]*a1 + m[1][2]*a2;
264 <  outVec[2] = m[2][0]*a0 + m[2][1]*a1 + m[2][2]*a2;
265 < }
266 <
267 < void SimInfo::transposeMat3(double in[3][3], double out[3][3]) {
268 <  double temp[3][3];
269 <  int i, j;
270 <
271 <  for (i = 0; i < 3; i++) {
272 <    for (j = 0; j < 3; j++) {
273 <      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    }
276 –  for (i = 0; i < 3; i++) {
277 –    for (j = 0; j < 3; j++) {
278 –      out[i][j] = temp[i][j];
279 –    }
280 –  }
212   }
282 –  
283 – void SimInfo::printMat3(double A[3][3] ){
213  
285 –  std::cerr
286 –            << "[ " << A[0][0] << ", " << A[0][1] << ", " << A[0][2] << " ]\n"
287 –            << "[ " << A[1][0] << ", " << A[1][1] << ", " << A[1][2] << " ]\n"
288 –            << "[ " << A[2][0] << ", " << A[2][1] << ", " << A[2][2] << " ]\n";
289 – }
290 –
291 – void SimInfo::printMat9(double A[9] ){
292 –
293 –  std::cerr
294 –            << "[ " << A[0] << ", " << A[1] << ", " << A[2] << " ]\n"
295 –            << "[ " << A[3] << ", " << A[4] << ", " << A[5] << " ]\n"
296 –            << "[ " << A[6] << ", " << A[7] << ", " << A[8] << " ]\n";
297 – }
298 –
214   void SimInfo::calcBoxL( void ){
215  
216    double dx, dy, dz, dsq;
302 –  int i;
217  
218    // boxVol = Determinant of Hmat
219  
# Line 310 | 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];
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];
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];
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 366 | 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 395 | 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;
418    int isError;
419    int n_global;
420    int* excl;
421 <  
406 <  fInfo.rrf = 0.0;
407 <  fInfo.rt = 0.0;
421 >
422    fInfo.dielect = 0.0;
423  
424 <  fInfo.rlist = rList;
411 <  fInfo.rcut = rCut;
412 <
413 <  if( useDipole ){
414 <    fInfo.rrf = ecr;
415 <    fInfo.rt = ecr - est;
424 >  if( useDipoles ){
425      if( useReactionField )fInfo.dielect = dielectric;
426    }
427  
# Line 421 | 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 458 | Line 470 | void SimInfo::refreshSim(){
470  
471    this->ndf = this->getNDF();
472    this->ndfRaw = this->getNDFraw();
473 +  this->ndfTrans = this->getNDFtranslational();
474 + }
475  
476 + void SimInfo::setDefaultRcut( double theRcut ){
477 +
478 +  haveRcut = 1;
479 +  rCut = theRcut;
480 +
481 +  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
482 +
483 +  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
484   }
485  
486 + void SimInfo::setDefaultEcr( double theEcr ){
487 +
488 +  haveEcr = 1;
489 +  ecr = theEcr;
490 +  
491 +  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
492 +
493 +  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
494 + }
495 +
496 + void SimInfo::setDefaultEcr( double theEcr, double theEst ){
497 +
498 +  est = theEst;
499 +  setDefaultEcr( theEcr );
500 + }
501 +
502 +
503 + void SimInfo::checkCutOffs( void ){
504 +  
505 +  if( boxIsInit ){
506 +    
507 +    //we need to check cutOffs against the box
508 +    
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( haveEcr ){
528 +      if( ecr > maxCutoff ){
529 +        sprintf( painCave.errMsg,
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 +  } 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 +  }
555 +  
556 + }
557 +
558 + void SimInfo::addProperty(GenericData* prop){
559 +
560 +  map<string, GenericData*>::iterator result;
561 +  result = properties.find(prop->getID());
562 +  
563 +  //we can't simply use  properties[prop->getID()] = prop,
564 +  //it will cause memory leak if we already contain a propery which has the same name of prop
565 +  
566 +  if(result != properties.end()){
567 +    
568 +    delete (*result).second;
569 +    (*result).second = prop;
570 +      
571 +  }
572 +  else{
573 +
574 +    properties[prop->getID()] = prop;
575 +
576 +  }
577 +    
578 + }
579 +
580 + GenericData* SimInfo::getProperty(const string& propName){
581 +
582 +  map<string, GenericData*>::iterator result;
583 +  
584 +  //string lowerCaseName = ();
585 +  
586 +  result = properties.find(propName);
587 +  
588 +  if(result != properties.end())
589 +    return (*result).second;  
590 +  else  
591 +    return NULL;  
592 + }
593 +

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