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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 618 by mmeineke, Tue Jul 15 21:34:56 2003 UTC vs.
Revision 1097 by gezelter, Mon Apr 12 20:32:20 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  
67 +  excludes = Exclude::Instance();
68 +
69 +  myConfiguration = new SimState();
70 +
71 +  has_minimizer = false;
72 +  the_minimizer =NULL;
73 +
74    wrapMeSimInfo( this );
75   }
76  
77 +
78 + SimInfo::~SimInfo(){
79 +
80 +  delete myConfiguration;
81 +
82 +  map<string, GenericData*>::iterator i;
83 +  
84 +  for(i = properties.begin(); i != properties.end(); i++)
85 +    delete (*i).second;
86 +    
87 + }
88 +
89   void SimInfo::setBox(double newBox[3]) {
90    
91    int i, j;
# Line 65 | Line 104 | void SimInfo::setBoxM( double theBox[3][3] ){
104  
105   void SimInfo::setBoxM( double theBox[3][3] ){
106    
107 <  int i, j, status;
69 <  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 74 | Line 112 | void SimInfo::setBoxM( double theBox[3][3] ){
112                           // [ 2 5 8 ]
113    double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
114  
115 +  if( !boxIsInit ) boxIsInit = 1;
116  
117    for(i=0; i < 3; i++)
118      for (j=0; j < 3; j++) Hmat[i][j] = theBox[i][j];
119    
81 –  //  cerr
82 –  // << "setting Hmat ->\n"
83 –  // << "[ " << Hmat[0][0] << ", " << Hmat[0][1] << ", " << Hmat[0][2] << " ]\n"
84 –  // << "[ " << Hmat[1][0] << ", " << Hmat[1][1] << ", " << Hmat[1][2] << " ]\n"
85 –  // << "[ " << Hmat[2][0] << ", " << Hmat[2][1] << ", " << Hmat[2][2] << " ]\n";
86 –
120    calcBoxL();
121    calcHmatInv();
122  
# Line 96 | Line 129 | void SimInfo::setBoxM( double theBox[3][3] ){
129  
130    setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic);
131  
99 –  smallestBoxL = boxLx;
100 –  if (boxLy < smallestBoxL) smallestBoxL = boxLy;
101 –  if (boxLz < smallestBoxL) smallestBoxL = boxLz;
102 –
103 –  maxCutoff = smallestBoxL / 2.0;
104 –
105 –  if (rList > maxCutoff) {
106 –    sprintf( painCave.errMsg,
107 –             "New Box size is forcing neighborlist radius down to %lf\n",
108 –             maxCutoff );
109 –    painCave.isFatal = 0;
110 –    simError();
111 –
112 –    rList = maxCutoff;
113 –
114 –    sprintf( painCave.errMsg,
115 –             "New Box size is forcing cutoff radius down to %lf\n",
116 –             maxCutoff - 1.0 );
117 –    painCave.isFatal = 0;
118 –    simError();
119 –
120 –    rCut = rList - 1.0;
121 –
122 –    // list radius changed so we have to refresh the simulation structure.
123 –    refreshSim();
124 –  }
125 –
126 –  if( ecr > maxCutoff ){
127 –
128 –    sprintf( painCave.errMsg,
129 –             "New Box size is forcing electrostatic cutoff radius "
130 –             "down to %lf\n",
131 –             maxCutoff );
132 –    painCave.isFatal = 0;
133 –    simError();
134 –
135 –    ecr = maxCutoff;
136 –    est = 0.05 * ecr;
137 –
138 –    refreshSim();
139 –  }
140 –    
132   }
133  
134  
# Line 164 | 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 171 | Line 163 | void SimInfo::calcHmatInv( void ) {
163  
164    invertMat3( Hmat, HmatInv );
165  
174 –  // Check the inverse to make sure it is sane:
175 –
176 –  matMul3( Hmat, HmatInv, sanity );
177 –    
166    // check to see if Hmat is orthorhombic
167    
168 <  smallDiag = Hmat[0][0];
181 <  if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1];
182 <  if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2];
183 <  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    }
196 – }
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]);
209 <  }
210 <
211 <  return determinant;
212 < }
213 <
214 < void SimInfo::invertMat3(double a[3][3], double b[3][3]) {
215 <  
216 <  int  i, j, k, l, m, n;
217 <  double determinant;
218 <
219 <  determinant = matDet3( a );
220 <
221 <  if (determinant == 0.0) {
222 <    sprintf( painCave.errMsg,
223 <             "Can't invert a matrix with a zero determinant!\n");
224 <    painCave.isFatal = 1;
225 <    simError();
226 <  }
227 <
228 <  for (i=0; i < 3; i++) {
229 <    j = (i+1)%3;
230 <    k = (i+2)%3;
231 <    for(l = 0; l < 3; l++) {
232 <      m = (l+1)%3;
233 <      n = (l+2)%3;
234 <      
235 <      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 <  
247 <  r10 = a[1][0]*b[0][0] + a[1][1]*b[1][0] + a[1][2]*b[2][0];
248 <  r11 = a[1][0]*b[0][1] + a[1][1]*b[1][1] + a[1][2]*b[2][1];
249 <  r12 = a[1][0]*b[0][2] + a[1][1]*b[1][2] + a[1][2]*b[2][2];
250 <  
251 <  r20 = a[2][0]*b[0][0] + a[2][1]*b[1][0] + a[2][2]*b[2][0];
252 <  r21 = a[2][0]*b[0][1] + a[2][1]*b[1][1] + a[2][2]*b[2][1];
253 <  r22 = a[2][0]*b[0][2] + a[2][1]*b[1][2] + a[2][2]*b[2][2];
254 <  
255 <  c[0][0] = r00; c[0][1] = r01; c[0][2] = r02;
256 <  c[1][0] = r10; c[1][1] = r11; c[1][2] = r12;
257 <  c[2][0] = r20; c[2][1] = r21; c[2][2] = r22;
258 < }
259 <
260 < void SimInfo::matVecMul3(double m[3][3], double inVec[3], double outVec[3]) {
261 <  double a0, a1, a2;
262 <
263 <  a0 = inVec[0];  a1 = inVec[1];  a2 = inVec[2];
264 <
265 <  outVec[0] = m[0][0]*a0 + m[0][1]*a1 + m[0][2]*a2;
266 <  outVec[1] = m[1][0]*a0 + m[1][1]*a1 + m[1][2]*a2;
267 <  outVec[2] = m[2][0]*a0 + m[2][1]*a1 + m[2][2]*a2;
268 < }
269 <
270 < void SimInfo::transposeMat3(double in[3][3], double out[3][3]) {
271 <  double temp[3][3];
272 <  int i, j;
273 <
274 <  for (i = 0; i < 3; i++) {
275 <    for (j = 0; j < 3; j++) {
276 <      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    }
279 –  for (i = 0; i < 3; i++) {
280 –    for (j = 0; j < 3; j++) {
281 –      out[i][j] = temp[i][j];
282 –    }
283 –  }
211   }
285 –  
286 – void SimInfo::printMat3(double A[3][3] ){
212  
288 –  std::cerr
289 –            << "[ " << A[0][0] << ", " << A[0][1] << ", " << A[0][2] << " ]\n"
290 –            << "[ " << A[1][0] << ", " << A[1][1] << ", " << A[1][2] << " ]\n"
291 –            << "[ " << A[2][0] << ", " << A[2][1] << ", " << A[2][2] << " ]\n";
292 – }
293 –
294 – void SimInfo::printMat9(double A[9] ){
295 –
296 –  std::cerr
297 –            << "[ " << A[0] << ", " << A[1] << ", " << A[2] << " ]\n"
298 –            << "[ " << A[3] << ", " << A[4] << ", " << A[5] << " ]\n"
299 –            << "[ " << A[6] << ", " << A[7] << ", " << A[8] << " ]\n";
300 – }
301 –
213   void SimInfo::calcBoxL( void ){
214  
215    double dx, dy, dz, dsq;
305 –  int i;
216  
217    // boxVol = Determinant of Hmat
218  
# Line 312 | Line 222 | void SimInfo::calcBoxL( void ){
222    
223    dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0];
224    dsq = dx*dx + dy*dy + dz*dz;
225 <  boxLx = sqrt( dsq );
225 >  boxL[0] = sqrt( dsq );
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 <  boxLy = sqrt( dsq );
232 >  boxL[1] = sqrt( dsq );
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 <  boxLz = sqrt( dsq );
240 >  boxL[2] = sqrt( dsq );
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 369 | Line 320 | int SimInfo::getNDF(){
320  
321  
322   int SimInfo::getNDF(){
323 <  int ndf_local, ndf;
373 <  
374 <  ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints;
323 >  int ndf_local;
324  
325 +  for(int i = 0; i < integrableObjects.size(); i++){
326 +    ndf_local += 3;
327 +    if (integrableObjects[i]->isDirectional())
328 +      ndf_local += 3;
329 +  }
330 +
331 +  // n_constraints is local, so subtract them on each processor:
332 +
333 +  ndf_local -= n_constraints;
334 +
335   #ifdef IS_MPI
336    MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
337   #else
338    ndf = ndf_local;
339   #endif
340  
341 <  ndf = ndf - 3;
341 >  // nZconstraints is global, as are the 3 COM translations for the
342 >  // entire system:
343  
344 +  ndf = ndf - 3 - nZconstraints;
345 +
346    return ndf;
347   }
348  
349   int SimInfo::getNDFraw() {
350 <  int ndfRaw_local, ndfRaw;
350 >  int ndfRaw_local;
351  
352    // Raw degrees of freedom that we have to set
353 <  ndfRaw_local = 3 * n_atoms + 3 * n_oriented;
354 <  
353 >
354 >  for(int i = 0; i < integrableObjects.size(); i++){
355 >    ndfRaw_local += 3;
356 >    if (integrableObjects[i]->isDirectional())
357 >      ndfRaw_local += 3;
358 >  }
359 >    
360   #ifdef IS_MPI
361    MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
362   #else
# Line 398 | Line 365 | int SimInfo::getNDFraw() {
365  
366    return ndfRaw;
367   }
368 <
368 >
369 > int SimInfo::getNDFtranslational() {
370 >  int ndfTrans_local;
371 >
372 >  ndfTrans_local = 3 * integrableObjects.size() - n_constraints;
373 >
374 >
375 > #ifdef IS_MPI
376 >  MPI_Allreduce(&ndfTrans_local,&ndfTrans,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD);
377 > #else
378 >  ndfTrans = ndfTrans_local;
379 > #endif
380 >
381 >  ndfTrans = ndfTrans - 3 - nZconstraints;
382 >
383 >  return ndfTrans;
384 > }
385 >
386   void SimInfo::refreshSim(){
387  
388    simtype fInfo;
389    int isError;
390    int n_global;
391    int* excl;
392 <  
409 <  fInfo.rrf = 0.0;
410 <  fInfo.rt = 0.0;
392 >
393    fInfo.dielect = 0.0;
394  
395 <  fInfo.rlist = rList;
414 <  fInfo.rcut = rCut;
415 <
416 <  if( useDipole ){
417 <    fInfo.rrf = ecr;
418 <    fInfo.rt = ecr - est;
395 >  if( useDipoles ){
396      if( useReactionField )fInfo.dielect = dielectric;
397    }
398  
# Line 424 | Line 401 | void SimInfo::refreshSim(){
401    fInfo.SIM_uses_LJ = useLJ;
402    fInfo.SIM_uses_sticky = useSticky;
403    //fInfo.SIM_uses_sticky = 0;
404 <  fInfo.SIM_uses_dipoles = useDipole;
404 >  fInfo.SIM_uses_charges = useCharges;
405 >  fInfo.SIM_uses_dipoles = useDipoles;
406    //fInfo.SIM_uses_dipoles = 0;
407 <  //fInfo.SIM_uses_RF = useReactionField;
408 <  fInfo.SIM_uses_RF = 0;
407 >  fInfo.SIM_uses_RF = useReactionField;
408 >  //fInfo.SIM_uses_RF = 0;
409    fInfo.SIM_uses_GB = useGB;
410    fInfo.SIM_uses_EAM = useEAM;
411  
412 <  excl = Exclude::getArray();
412 >  n_exclude = excludes->getSize();
413 >  excl = excludes->getFortranArray();
414  
415   #ifdef IS_MPI
416    n_global = mpiSim->getTotAtoms();
# Line 461 | Line 440 | void SimInfo::refreshSim(){
440  
441    this->ndf = this->getNDF();
442    this->ndfRaw = this->getNDFraw();
443 +  this->ndfTrans = this->getNDFtranslational();
444 + }
445  
446 + void SimInfo::setDefaultRcut( double theRcut ){
447 +
448 +  haveRcut = 1;
449 +  rCut = theRcut;
450 +
451 +  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
452 +
453 +  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
454   }
455  
456 + void SimInfo::setDefaultEcr( double theEcr ){
457 +
458 +  haveEcr = 1;
459 +  ecr = theEcr;
460 +  
461 +  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
462 +
463 +  notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
464 + }
465 +
466 + void SimInfo::setDefaultEcr( double theEcr, double theEst ){
467 +
468 +  est = theEst;
469 +  setDefaultEcr( theEcr );
470 + }
471 +
472 +
473 + void SimInfo::checkCutOffs( void ){
474 +  
475 +  if( boxIsInit ){
476 +    
477 +    //we need to check cutOffs against the box
478 +    
479 +    if( rCut > maxCutoff ){
480 +      sprintf( painCave.errMsg,
481 +               "LJrcut is too large for the current periodic box.\n"
482 +               "\tCurrent Value of LJrcut = %G at time %G\n "
483 +               "\tThis is larger than half of at least one of the\n"
484 +               "\tperiodic box vectors.  Right now, the Box matrix is:\n"
485 +               "\n, %G"
486 +               "\t[ %G %G %G ]\n"
487 +               "\t[ %G %G %G ]\n"
488 +               "\t[ %G %G %G ]\n",
489 +               rCut, currentTime, maxCutoff,
490 +               Hmat[0][0], Hmat[0][1], Hmat[0][2],
491 +               Hmat[1][0], Hmat[1][1], Hmat[1][2],
492 +               Hmat[2][0], Hmat[2][1], Hmat[2][2]);
493 +      painCave.isFatal = 1;
494 +      simError();
495 +    }
496 +    
497 +    if( haveEcr ){
498 +      if( ecr > maxCutoff ){
499 +        sprintf( painCave.errMsg,
500 +                 "electrostaticCutoffRadius is too large for the current\n"
501 +                 "\tperiodic box.\n\n"
502 +                 "\tCurrent Value of ECR = %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"
506 +                 "\t[ %G %G %G ]\n"
507 +                 "\t[ %G %G %G ]\n"
508 +                 "\t[ %G %G %G ]\n",
509 +                 ecr, currentTime,
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 +  } else {
518 +    // initialize this stuff before using it, OK?
519 +    sprintf( painCave.errMsg,
520 +             "Trying to check cutoffs without a box.\n"
521 +             "\tOOPSE should have better programmers than that.\n" );
522 +    painCave.isFatal = 1;
523 +    simError();      
524 +  }
525 +  
526 + }
527 +
528 + void SimInfo::addProperty(GenericData* prop){
529 +
530 +  map<string, GenericData*>::iterator result;
531 +  result = properties.find(prop->getID());
532 +  
533 +  //we can't simply use  properties[prop->getID()] = prop,
534 +  //it will cause memory leak if we already contain a propery which has the same name of prop
535 +  
536 +  if(result != properties.end()){
537 +    
538 +    delete (*result).second;
539 +    (*result).second = prop;
540 +      
541 +  }
542 +  else{
543 +
544 +    properties[prop->getID()] = prop;
545 +
546 +  }
547 +    
548 + }
549 +
550 + GenericData* SimInfo::getProperty(const string& propName){
551 +
552 +  map<string, GenericData*>::iterator result;
553 +  
554 +  //string lowerCaseName = ();
555 +  
556 +  result = properties.find(propName);
557 +  
558 +  if(result != properties.end())
559 +    return (*result).second;  
560 +  else  
561 +    return NULL;  
562 + }
563 +
564 + vector<GenericData*> SimInfo::getProperties(){
565 +
566 +  vector<GenericData*> result;
567 +  map<string, GenericData*>::iterator i;
568 +  
569 +  for(i = properties.begin(); i != properties.end(); i++)
570 +    result.push_back((*i).second);
571 +    
572 +  return result;
573 + }

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