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root/group/trunk/OOPSE/libmdtools/SimInfo.cpp
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Comparing trunk/OOPSE/libmdtools/SimInfo.cpp (file contents):
Revision 568 by mmeineke, Mon Jun 30 22:04:01 2003 UTC vs.
Revision 699 by tim, Fri Aug 15 19:24:13 2003 UTC

# Line 2 | Line 2
2   #include <cstring>
3   #include <cmath>
4  
5 + #include <iostream>
6 + using namespace std;
7  
8   #include "SimInfo.hpp"
9   #define __C
# Line 14 | Line 16 | SimInfo* currentInfo;
16   #include "mpiSimulation.hpp"
17   #endif
18  
19 + inline double roundMe( double x ){
20 +  return ( x >= 0 ) ? floor( x + 0.5 ) : ceil( x - 0.5 );
21 + }
22 +          
23 +
24   SimInfo* currentInfo;
25  
26   SimInfo::SimInfo(){
27    excludes = NULL;
28    n_constraints = 0;
29 +  nZconstraints = 0;
30    n_oriented = 0;
31    n_dipoles = 0;
32    ndf = 0;
33    ndfRaw = 0;
34 +  nZconstraints = 0;
35    the_integrator = NULL;
36    setTemp = 0;
37    thermalTime = 0.0;
38 +  currentTime = 0.0;
39    rCut = 0.0;
40 +  origRcut = -1.0;
41 +  ecr = 0.0;
42 +  origEcr = -1.0;
43 +  est = 0.0;
44 +  oldEcr = 0.0;
45 +  oldRcut = 0.0;
46  
47 +  haveOrigRcut = 0;
48 +  haveOrigEcr = 0;
49 +  boxIsInit = 0;
50 +  
51 +  
52 +
53    usePBC = 0;
54    useLJ = 0;
55    useSticky = 0;
# Line 36 | Line 58 | SimInfo::SimInfo(){
58    useGB = 0;
59    useEAM = 0;
60  
61 +  myConfiguration = new SimState();
62 +
63    wrapMeSimInfo( this );
64   }
65  
42 – void SimInfo::setBox(double newBox[3]) {
66  
67 <  double smallestBoxL, maxCutoff;
45 <  int status;
46 <  int i;
67 > SimInfo::~SimInfo(){
68  
69 <  for(i=0; i<9; i++) Hmat[i] = 0.0;;
69 >  delete myConfiguration;
70  
71 <  Hmat[0] = newBox[0];
72 <  Hmat[4] = newBox[1];
73 <  Hmat[8] = newBox[2];
71 >  map<string, GenericData*>::iterator i;
72 >  
73 >  for(i = properties.begin(); i != properties.end(); i++)
74 >    delete (*i).second;
75 >    
76 > }
77  
78 <  calcHmatI();
79 <  calcBoxL();
78 > void SimInfo::setBox(double newBox[3]) {
79 >  
80 >  int i, j;
81 >  double tempMat[3][3];
82  
83 <  setFortranBoxSize(Hmat);
83 >  for(i=0; i<3; i++)
84 >    for (j=0; j<3; j++) tempMat[i][j] = 0.0;;
85  
86 <  smallestBoxL = boxLx;
87 <  if (boxLy < smallestBoxL) smallestBoxL = boxLy;
88 <  if (boxLz < smallestBoxL) smallestBoxL = boxLz;
86 >  tempMat[0][0] = newBox[0];
87 >  tempMat[1][1] = newBox[1];
88 >  tempMat[2][2] = newBox[2];
89  
90 <  maxCutoff = smallestBoxL / 2.0;
90 >  setBoxM( tempMat );
91  
92 <  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();
92 > }
93  
94 <    rList = maxCutoff;
94 > void SimInfo::setBoxM( double theBox[3][3] ){
95 >  
96 >  int i, j, status;
97 >  double smallestBoxL, maxCutoff;
98 >  double FortranHmat[9]; // to preserve compatibility with Fortran the
99 >                         // ordering in the array is as follows:
100 >                         // [ 0 3 6 ]
101 >                         // [ 1 4 7 ]
102 >                         // [ 2 5 8 ]
103 >  double FortranHmatInv[9]; // the inverted Hmat (for Fortran);
104  
105 <    sprintf( painCave.errMsg,
106 <             "New Box size is forcing cutoff radius down to %lf\n",
76 <             maxCutoff - 1.0 );
77 <    painCave.isFatal = 0;
78 <    simError();
105 >  
106 >  if( !boxIsInit ) boxIsInit = 1;
107  
108 <    rCut = rList - 1.0;
108 >  for(i=0; i < 3; i++)
109 >    for (j=0; j < 3; j++) Hmat[i][j] = theBox[i][j];
110 >  
111 >  calcBoxL();
112 >  calcHmatInv();
113  
114 <    // list radius changed so we have to refresh the simulation structure.
115 <    refreshSim();
114 >  for(i=0; i < 3; i++) {
115 >    for (j=0; j < 3; j++) {
116 >      FortranHmat[3*j + i] = Hmat[i][j];
117 >      FortranHmatInv[3*j + i] = HmatInv[i][j];
118 >    }
119    }
120  
121 <  if (rCut > maxCutoff) {
122 <    sprintf( painCave.errMsg,
123 <             "New Box size is forcing cutoff radius down to %lf\n",
124 <             maxCutoff );
90 <    painCave.isFatal = 0;
91 <    simError();
121 >  setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic);
122 >
123 > }
124 >
125  
126 <    status = 0;
127 <    LJ_new_rcut(&rCut, &status);
128 <    if (status != 0) {
129 <      sprintf( painCave.errMsg,
130 <               "Error in recomputing LJ shifts based on new rcut\n");
98 <      painCave.isFatal = 1;
99 <      simError();
100 <    }
101 <  }
126 > void SimInfo::getBoxM (double theBox[3][3]) {
127 >
128 >  int i, j;
129 >  for(i=0; i<3; i++)
130 >    for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j];
131   }
132  
104 – void SimInfo::setBoxM( double theBox[9] ){
105 –  
106 –  int i, status;
107 –  double smallestBoxL, maxCutoff;
133  
134 <  for(i=0; i<9; i++) Hmat[i] = theBox[i];
135 <  calcHmatI();
136 <  calcBoxL();
134 > void SimInfo::scaleBox(double scale) {
135 >  double theBox[3][3];
136 >  int i, j;
137  
138 <  setFortranBoxSize(Hmat);
114 <
115 <  smallestBoxL = boxLx;
116 <  if (boxLy < smallestBoxL) smallestBoxL = boxLy;
117 <  if (boxLz < smallestBoxL) smallestBoxL = boxLz;
138 >  // cerr << "Scaling box by " << scale << "\n";
139  
140 <  maxCutoff = smallestBoxL / 2.0;
140 >  for(i=0; i<3; i++)
141 >    for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j]*scale;
142  
143 <  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();
143 >  setBoxM(theBox);
144  
145 <    rList = maxCutoff;
145 > }
146  
147 <    sprintf( painCave.errMsg,
148 <             "New Box size is forcing cutoff radius down to %lf\n",
149 <             maxCutoff - 1.0 );
150 <    painCave.isFatal = 0;
151 <    simError();
147 > void SimInfo::calcHmatInv( void ) {
148 >  
149 >  int i,j;
150 >  double smallDiag;
151 >  double tol;
152 >  double sanity[3][3];
153  
154 <    rCut = rList - 1.0;
154 >  invertMat3( Hmat, HmatInv );
155  
156 <    // list radius changed so we have to refresh the simulation structure.
139 <    refreshSim();
140 <  }
156 >  // Check the inverse to make sure it is sane:
157  
158 <  if (rCut > maxCutoff) {
159 <    sprintf( painCave.errMsg,
160 <             "New Box size is forcing cutoff radius down to %lf\n",
161 <             maxCutoff );
162 <    painCave.isFatal = 0;
163 <    simError();
158 >  matMul3( Hmat, HmatInv, sanity );
159 >    
160 >  // check to see if Hmat is orthorhombic
161 >  
162 >  smallDiag = Hmat[0][0];
163 >  if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1];
164 >  if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2];
165 >  tol = smallDiag * 1E-6;
166  
167 <    status = 0;
168 <    LJ_new_rcut(&rCut, &status);
169 <    if (status != 0) {
170 <      sprintf( painCave.errMsg,
171 <               "Error in recomputing LJ shifts based on new rcut\n");
172 <      painCave.isFatal = 1;
173 <      simError();
167 >  orthoRhombic = 1;
168 >  
169 >  for (i = 0; i < 3; i++ ) {
170 >    for (j = 0 ; j < 3; j++) {
171 >      if (i != j) {
172 >        if (orthoRhombic) {
173 >          if (Hmat[i][j] >= tol) orthoRhombic = 0;
174 >        }        
175 >      }
176      }
177    }
178   }
159 –
179  
180 < void SimInfo::getBox(double theBox[9]) {
180 > double SimInfo::matDet3(double a[3][3]) {
181 >  int i, j, k;
182 >  double determinant;
183  
184 <  int i;
164 <  for(i=0; i<9; i++) theBox[i] = Hmat[i];
165 < }
166 <
184 >  determinant = 0.0;
185  
186 < void SimInfo::calcHmatI( void ) {
186 >  for(i = 0; i < 3; i++) {
187 >    j = (i+1)%3;
188 >    k = (i+2)%3;
189  
190 <  double C[3][3];
191 <  double detHmat;
172 <  int i, j, k;
190 >    determinant += a[0][i] * (a[1][j]*a[2][k] - a[1][k]*a[2][j]);
191 >  }
192  
193 <  // calculate the adjunct of Hmat;
193 >  return determinant;
194 > }
195  
196 <  C[0][0] =  ( Hmat[4]*Hmat[8]) - (Hmat[7]*Hmat[5]);
197 <  C[1][0] = -( Hmat[1]*Hmat[8]) + (Hmat[7]*Hmat[2]);
198 <  C[2][0] =  ( Hmat[1]*Hmat[5]) - (Hmat[4]*Hmat[2]);
196 > void SimInfo::invertMat3(double a[3][3], double b[3][3]) {
197 >  
198 >  int  i, j, k, l, m, n;
199 >  double determinant;
200  
201 <  C[0][1] = -( Hmat[3]*Hmat[8]) + (Hmat[6]*Hmat[5]);
181 <  C[1][1] =  ( Hmat[0]*Hmat[8]) - (Hmat[6]*Hmat[2]);
182 <  C[2][1] = -( Hmat[0]*Hmat[5]) + (Hmat[3]*Hmat[2]);
201 >  determinant = matDet3( a );
202  
203 <  C[0][2] =  ( Hmat[3]*Hmat[7]) - (Hmat[6]*Hmat[4]);
204 <  C[1][2] = -( Hmat[0]*Hmat[7]) + (Hmat[6]*Hmat[1]);
205 <  C[2][2] =  ( Hmat[0]*Hmat[4]) - (Hmat[3]*Hmat[1]);
203 >  if (determinant == 0.0) {
204 >    sprintf( painCave.errMsg,
205 >             "Can't invert a matrix with a zero determinant!\n");
206 >    painCave.isFatal = 1;
207 >    simError();
208 >  }
209  
210 <  // calcutlate the determinant of Hmat
211 <  
212 <  detHmat = 0.0;
213 <  for(i=0; i<3; i++) detHmat += Hmat[i] * C[i][0];
210 >  for (i=0; i < 3; i++) {
211 >    j = (i+1)%3;
212 >    k = (i+2)%3;
213 >    for(l = 0; l < 3; l++) {
214 >      m = (l+1)%3;
215 >      n = (l+2)%3;
216 >      
217 >      b[l][i] = (a[j][m]*a[k][n] - a[j][n]*a[k][m]) / determinant;
218 >    }
219 >  }
220 > }
221  
222 + void SimInfo::matMul3(double a[3][3], double b[3][3], double c[3][3]) {
223 +  double r00, r01, r02, r10, r11, r12, r20, r21, r22;
224 +
225 +  r00 = a[0][0]*b[0][0] + a[0][1]*b[1][0] + a[0][2]*b[2][0];
226 +  r01 = a[0][0]*b[0][1] + a[0][1]*b[1][1] + a[0][2]*b[2][1];
227 +  r02 = a[0][0]*b[0][2] + a[0][1]*b[1][2] + a[0][2]*b[2][2];
228    
229 <  // H^-1 = C^T / det(H)
229 >  r10 = a[1][0]*b[0][0] + a[1][1]*b[1][0] + a[1][2]*b[2][0];
230 >  r11 = a[1][0]*b[0][1] + a[1][1]*b[1][1] + a[1][2]*b[2][1];
231 >  r12 = a[1][0]*b[0][2] + a[1][1]*b[1][2] + a[1][2]*b[2][2];
232    
233 <  i=0;
234 <  for(j=0; j<3; j++){
235 <    for(k=0; k<3; k++){
233 >  r20 = a[2][0]*b[0][0] + a[2][1]*b[1][0] + a[2][2]*b[2][0];
234 >  r21 = a[2][0]*b[0][1] + a[2][1]*b[1][1] + a[2][2]*b[2][1];
235 >  r22 = a[2][0]*b[0][2] + a[2][1]*b[1][2] + a[2][2]*b[2][2];
236 >  
237 >  c[0][0] = r00; c[0][1] = r01; c[0][2] = r02;
238 >  c[1][0] = r10; c[1][1] = r11; c[1][2] = r12;
239 >  c[2][0] = r20; c[2][1] = r21; c[2][2] = r22;
240 > }
241  
242 <      HmatI[i] = C[j][k] / detHmat;
243 <      i++;
242 > void SimInfo::matVecMul3(double m[3][3], double inVec[3], double outVec[3]) {
243 >  double a0, a1, a2;
244 >
245 >  a0 = inVec[0];  a1 = inVec[1];  a2 = inVec[2];
246 >
247 >  outVec[0] = m[0][0]*a0 + m[0][1]*a1 + m[0][2]*a2;
248 >  outVec[1] = m[1][0]*a0 + m[1][1]*a1 + m[1][2]*a2;
249 >  outVec[2] = m[2][0]*a0 + m[2][1]*a1 + m[2][2]*a2;
250 > }
251 >
252 > void SimInfo::transposeMat3(double in[3][3], double out[3][3]) {
253 >  double temp[3][3];
254 >  int i, j;
255 >
256 >  for (i = 0; i < 3; i++) {
257 >    for (j = 0; j < 3; j++) {
258 >      temp[j][i] = in[i][j];
259      }
260    }
261 +  for (i = 0; i < 3; i++) {
262 +    for (j = 0; j < 3; j++) {
263 +      out[i][j] = temp[i][j];
264 +    }
265 +  }
266   }
267 +  
268 + void SimInfo::printMat3(double A[3][3] ){
269  
270 +  std::cerr
271 +            << "[ " << A[0][0] << ", " << A[0][1] << ", " << A[0][2] << " ]\n"
272 +            << "[ " << A[1][0] << ", " << A[1][1] << ", " << A[1][2] << " ]\n"
273 +            << "[ " << A[2][0] << ", " << A[2][1] << ", " << A[2][2] << " ]\n";
274 + }
275 +
276 + void SimInfo::printMat9(double A[9] ){
277 +
278 +  std::cerr
279 +            << "[ " << A[0] << ", " << A[1] << ", " << A[2] << " ]\n"
280 +            << "[ " << A[3] << ", " << A[4] << ", " << A[5] << " ]\n"
281 +            << "[ " << A[6] << ", " << A[7] << ", " << A[8] << " ]\n";
282 + }
283 +
284   void SimInfo::calcBoxL( void ){
285  
286    double dx, dy, dz, dsq;
287    int i;
288  
289 <  // boxVol = h1 (dot) h2 (cross) h3
289 >  // boxVol = Determinant of Hmat
290  
291 <  boxVol = Hmat[0] * ( (Hmat[4]*Hmat[8]) - (Hmat[7]*Hmat[5]) )
214 <         + Hmat[1] * ( (Hmat[5]*Hmat[6]) - (Hmat[8]*Hmat[3]) )
215 <         + Hmat[2] * ( (Hmat[3]*Hmat[7]) - (Hmat[6]*Hmat[4]) );
291 >  boxVol = matDet3( Hmat );
292  
217 –
293    // boxLx
294    
295 <  dx = Hmat[0]; dy = Hmat[1]; dz = Hmat[2];
295 >  dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0];
296    dsq = dx*dx + dy*dy + dz*dz;
297 <  boxLx = sqrt( dsq );
297 >  boxL[0] = sqrt( dsq );
298 >  maxCutoff = 0.5 * boxL[0];
299  
300    // boxLy
301    
302 <  dx = Hmat[3]; dy = Hmat[4]; dz = Hmat[5];
302 >  dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1];
303    dsq = dx*dx + dy*dy + dz*dz;
304 <  boxLy = sqrt( dsq );
304 >  boxL[1] = sqrt( dsq );
305 >  if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1];
306  
307    // boxLz
308    
309 <  dx = Hmat[6]; dy = Hmat[7]; dz = Hmat[8];
309 >  dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2];
310    dsq = dx*dx + dy*dy + dz*dz;
311 <  boxLz = sqrt( dsq );
311 >  boxL[2] = sqrt( dsq );
312 >  if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2];
313    
314 +  checkCutOffs();
315 +
316   }
317  
318  
# Line 241 | Line 321 | void SimInfo::wrapVector( double thePos[3] ){
321    int i, j, k;
322    double scaled[3];
323  
324 <  // calc the scaled coordinates.
324 >  if( !orthoRhombic ){
325 >    // calc the scaled coordinates.
326    
246 –  for(i=0; i<3; i++)
247 –    scaled[i] = thePos[0]*Hmat[i] + thePos[1]*Hat[i+3] + thePos[3]*Hmat[i+6];
327  
328 <  // wrap the scaled coordinates
328 >    matVecMul3(HmatInv, thePos, scaled);
329 >    
330 >    for(i=0; i<3; i++)
331 >      scaled[i] -= roundMe(scaled[i]);
332 >    
333 >    // calc the wrapped real coordinates from the wrapped scaled coordinates
334 >    
335 >    matVecMul3(Hmat, scaled, thePos);
336  
337 <  for(i=0; i<3; i++)
338 <    scaled[i] -= (copysign(1,scaled[i]) * (int)(fabs(scaled[i]) + 0.5));
339 <  
340 <
337 >  }
338 >  else{
339 >    // calc the scaled coordinates.
340 >    
341 >    for(i=0; i<3; i++)
342 >      scaled[i] = thePos[i]*HmatInv[i][i];
343 >    
344 >    // wrap the scaled coordinates
345 >    
346 >    for(i=0; i<3; i++)
347 >      scaled[i] -= roundMe(scaled[i]);
348 >    
349 >    // calc the wrapped real coordinates from the wrapped scaled coordinates
350 >    
351 >    for(i=0; i<3; i++)
352 >      thePos[i] = scaled[i]*Hmat[i][i];
353 >  }
354 >    
355   }
356  
357  
# Line 266 | Line 366 | int SimInfo::getNDF(){
366    ndf = ndf_local;
367   #endif
368  
369 <  ndf = ndf - 3;
369 >  ndf = ndf - 3 - nZconstraints;
370  
371    return ndf;
372   }
# Line 292 | Line 392 | void SimInfo::refreshSim(){
392    int isError;
393    int n_global;
394    int* excl;
395 <  
296 <  fInfo.rrf = 0.0;
297 <  fInfo.rt = 0.0;
395 >
396    fInfo.dielect = 0.0;
397  
300 –  fInfo.box[0] = box_x;
301 –  fInfo.box[1] = box_y;
302 –  fInfo.box[2] = box_z;
303 –
304 –  fInfo.rlist = rList;
305 –  fInfo.rcut = rCut;
306 –
398    if( useDipole ){
308 –    fInfo.rrf = ecr;
309 –    fInfo.rt = ecr - est;
399      if( useReactionField )fInfo.dielect = dielectric;
400    }
401  
# Line 355 | Line 444 | void SimInfo::refreshSim(){
444  
445   }
446  
447 +
448 + void SimInfo::setRcut( double theRcut ){
449 +
450 +  if( !haveOrigRcut ){
451 +    haveOrigRcut = 1;
452 +    origRcut = theRcut;
453 +  }
454 +
455 +  rCut = theRcut;
456 +  checkCutOffs();
457 + }
458 +
459 + void SimInfo::setEcr( double theEcr ){
460 +
461 +  if( !haveOrigEcr ){
462 +    haveOrigEcr = 1;
463 +    origEcr = theEcr;
464 +  }
465 +
466 +  ecr = theEcr;
467 +  checkCutOffs();
468 + }
469 +
470 + void SimInfo::setEcr( double theEcr, double theEst ){
471 +
472 +  est = theEst;
473 +  setEcr( theEcr );
474 + }
475 +
476 +
477 + void SimInfo::checkCutOffs( void ){
478 +
479 +  int cutChanged = 0;
480 +
481 +
482 +
483 +  if( boxIsInit ){
484 +    
485 +    //we need to check cutOffs against the box
486 +  
487 +    if(( maxCutoff > rCut )&&(usePBC)){
488 +      if( rCut < origRcut ){
489 +        rCut = origRcut;
490 +        if (rCut > maxCutoff) rCut = maxCutoff;
491 +        
492 +        sprintf( painCave.errMsg,
493 +                 "New Box size is setting the long range cutoff radius "
494 +                 "to %lf\n",
495 +                 rCut );
496 +        painCave.isFatal = 0;
497 +        simError();
498 +      }
499 +    }
500 +
501 +    if( maxCutoff > ecr ){
502 +      if( ecr < origEcr ){
503 +        rCut = origEcr;
504 +        if (ecr > maxCutoff) ecr = maxCutoff;
505 +        
506 +        sprintf( painCave.errMsg,
507 +                 "New Box size is setting the electrostaticCutoffRadius "
508 +                 "to %lf\n",
509 +                 ecr );
510 +        painCave.isFatal = 0;
511 +        simError();
512 +      }
513 +    }
514 +
515 +
516 +    if ((rCut > maxCutoff)&&(usePBC)) {
517 +      sprintf( painCave.errMsg,
518 +               "New Box size is setting the long range cutoff radius "
519 +               "to %lf\n",
520 +               maxCutoff );
521 +      painCave.isFatal = 0;
522 +      simError();
523 +      rCut = maxCutoff;
524 +    }
525 +
526 +    if( ecr > maxCutoff){
527 +      sprintf( painCave.errMsg,
528 +               "New Box size is setting the electrostaticCutoffRadius "
529 +               "to %lf\n",
530 +               maxCutoff  );
531 +      painCave.isFatal = 0;
532 +      simError();      
533 +      ecr = maxCutoff;
534 +    }
535 +
536 +    
537 +  }
538 +  
539 +
540 +  if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1;
541 +
542 +  // rlist is the 1.0 plus max( rcut, ecr )
543 +  
544 +  ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0;
545 +
546 +  if( cutChanged ){
547 +    
548 +    notifyFortranCutOffs( &rCut, &rList, &ecr, &est );
549 +  }
550 +
551 +  oldEcr = ecr;
552 +  oldRcut = rCut;
553 + }
554 +
555 + void SimInfo::addProperty(GenericData* prop){
556 +
557 +  map<string, GenericData*>::iterator result;
558 +  result = properties.find(prop->getID());
559 +  
560 +  //we can't simply use  properties[prop->getID()] = prop,
561 +  //it will cause memory leak if we already contain a propery which has the same name of prop
562 +  
563 +  if(result != properties.end()){
564 +    
565 +    delete (*result).second;
566 +    (*result).second = prop;
567 +      
568 +  }
569 +  else{
570 +
571 +    properties[prop->getID()] = prop;
572 +
573 +  }
574 +    
575 + }
576 +
577 + GenericData* SimInfo::getProperty(const string& propName){
578 +
579 +  map<string, GenericData*>::iterator result;
580 +  
581 +  //string lowerCaseName = ();
582 +  
583 +  result = properties.find(propName);
584 +  
585 +  if(result != properties.end())
586 +    return (*result).second;  
587 +  else  
588 +    return NULL;  
589 + }
590 +
591 + vector<GenericData*> SimInfo::getProperties(){
592 +
593 +  vector<GenericData*> result;
594 +  map<string, GenericData*>::iterator i;
595 +  
596 +  for(i = properties.begin(); i != properties.end(); i++)
597 +    result.push_back((*i).second);
598 +    
599 +  return result;
600 + }
601 +
602 +

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