# | Line 1 | Line 1 | |
---|---|---|
1 | #include <cstdlib> | |
2 | #include <cstring> | |
3 | + | #include <cmath> |
4 | ||
5 | + | #include <iostream> |
6 | + | using namespace std; |
7 | ||
8 | #include "SimInfo.hpp" | |
9 | #define __C | |
# | Line 9 | Line 12 | |
12 | ||
13 | #include "fortranWrappers.hpp" | |
14 | ||
15 | + | #ifdef IS_MPI |
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 29 | Line 58 | SimInfo::SimInfo(){ | |
58 | useGB = 0; | |
59 | useEAM = 0; | |
60 | ||
61 | + | myConfiguration = new SimState(); |
62 | ||
33 | – | |
63 | wrapMeSimInfo( this ); | |
64 | + | } |
65 | + | |
66 | + | |
67 | + | SimInfo::~SimInfo(){ |
68 | + | |
69 | + | delete myConfiguration; |
70 | + | |
71 | + | map<string, GenericData*>::iterator i; |
72 | + | |
73 | + | for(i = properties.begin(); i != properties.end(); i++) |
74 | + | delete (*i).second; |
75 | + | |
76 | + | } |
77 | + | |
78 | + | void SimInfo::setBox(double newBox[3]) { |
79 | + | |
80 | + | int i, j; |
81 | + | double tempMat[3][3]; |
82 | + | |
83 | + | for(i=0; i<3; i++) |
84 | + | for (j=0; j<3; j++) tempMat[i][j] = 0.0;; |
85 | + | |
86 | + | tempMat[0][0] = newBox[0]; |
87 | + | tempMat[1][1] = newBox[1]; |
88 | + | tempMat[2][2] = newBox[2]; |
89 | + | |
90 | + | setBoxM( tempMat ); |
91 | + | |
92 | + | } |
93 | + | |
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 | + | |
106 | + | if( !boxIsInit ) boxIsInit = 1; |
107 | + | |
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 | + | 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 | + | setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); |
122 | + | |
123 | + | } |
124 | + | |
125 | + | |
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 | + | |
133 | + | |
134 | + | void SimInfo::scaleBox(double scale) { |
135 | + | double theBox[3][3]; |
136 | + | int i, j; |
137 | + | |
138 | + | // cerr << "Scaling box by " << scale << "\n"; |
139 | + | |
140 | + | for(i=0; i<3; i++) |
141 | + | for (j=0; j<3; j++) theBox[i][j] = Hmat[i][j]*scale; |
142 | + | |
143 | + | setBoxM(theBox); |
144 | + | |
145 | + | } |
146 | + | |
147 | + | void SimInfo::calcHmatInv( void ) { |
148 | + | |
149 | + | int i,j; |
150 | + | double smallDiag; |
151 | + | double tol; |
152 | + | double sanity[3][3]; |
153 | + | |
154 | + | invertMat3( Hmat, HmatInv ); |
155 | + | |
156 | + | // Check the inverse to make sure it is sane: |
157 | + | |
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 | + | 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 | + | } |
179 | + | |
180 | + | double SimInfo::matDet3(double a[3][3]) { |
181 | + | int i, j, k; |
182 | + | double determinant; |
183 | + | |
184 | + | determinant = 0.0; |
185 | + | |
186 | + | for(i = 0; i < 3; i++) { |
187 | + | j = (i+1)%3; |
188 | + | k = (i+2)%3; |
189 | + | |
190 | + | determinant += a[0][i] * (a[1][j]*a[2][k] - a[1][k]*a[2][j]); |
191 | + | } |
192 | + | |
193 | + | return determinant; |
194 | + | } |
195 | + | |
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 | + | determinant = matDet3( a ); |
202 | + | |
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 | + | 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 | + | 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 | + | 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 | + | 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 = Determinant of Hmat |
290 | + | |
291 | + | boxVol = matDet3( Hmat ); |
292 | + | |
293 | + | // boxLx |
294 | + | |
295 | + | dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0]; |
296 | + | dsq = dx*dx + dy*dy + dz*dz; |
297 | + | boxL[0] = sqrt( dsq ); |
298 | + | maxCutoff = 0.5 * boxL[0]; |
299 | + | |
300 | + | // boxLy |
301 | + | |
302 | + | dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1]; |
303 | + | dsq = dx*dx + dy*dy + dz*dz; |
304 | + | boxL[1] = sqrt( dsq ); |
305 | + | if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1]; |
306 | + | |
307 | + | // boxLz |
308 | + | |
309 | + | dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2]; |
310 | + | dsq = dx*dx + dy*dy + dz*dz; |
311 | + | boxL[2] = sqrt( dsq ); |
312 | + | if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2]; |
313 | + | |
314 | + | checkCutOffs(); |
315 | + | |
316 | + | } |
317 | + | |
318 | + | |
319 | + | void SimInfo::wrapVector( double thePos[3] ){ |
320 | + | |
321 | + | int i, j, k; |
322 | + | double scaled[3]; |
323 | + | |
324 | + | if( !orthoRhombic ){ |
325 | + | // calc the scaled coordinates. |
326 | + | |
327 | + | |
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 | + | } |
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 | + | |
358 | + | int SimInfo::getNDF(){ |
359 | + | int ndf_local, ndf; |
360 | + | |
361 | + | ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints; |
362 | + | |
363 | + | #ifdef IS_MPI |
364 | + | MPI_Allreduce(&ndf_local,&ndf,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
365 | + | #else |
366 | + | ndf = ndf_local; |
367 | + | #endif |
368 | + | |
369 | + | ndf = ndf - 3 - nZconstraints; |
370 | + | |
371 | + | return ndf; |
372 | + | } |
373 | + | |
374 | + | int SimInfo::getNDFraw() { |
375 | + | int ndfRaw_local, ndfRaw; |
376 | + | |
377 | + | // Raw degrees of freedom that we have to set |
378 | + | ndfRaw_local = 3 * n_atoms + 3 * n_oriented; |
379 | + | |
380 | + | #ifdef IS_MPI |
381 | + | MPI_Allreduce(&ndfRaw_local,&ndfRaw,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
382 | + | #else |
383 | + | ndfRaw = ndfRaw_local; |
384 | + | #endif |
385 | + | |
386 | + | return ndfRaw; |
387 | + | } |
388 | + | |
389 | + | int SimInfo::getNDFtranslational() { |
390 | + | int ndfTrans_local, ndfTrans; |
391 | + | |
392 | + | ndfTrans_local = 3 * n_atoms - n_constraints; |
393 | + | |
394 | + | #ifdef IS_MPI |
395 | + | MPI_Allreduce(&ndfTrans_local,&ndfTrans,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
396 | + | #else |
397 | + | ndfTrans = ndfTrans_local; |
398 | + | #endif |
399 | + | |
400 | + | ndfTrans = ndfTrans - 3 - nZconstraints; |
401 | + | |
402 | + | return ndfTrans; |
403 | + | } |
404 | + | |
405 | void SimInfo::refreshSim(){ | |
406 | ||
407 | simtype fInfo; | |
408 | int isError; | |
409 | + | int n_global; |
410 | int* excl; | |
411 | ||
412 | < | fInfo.box[0] = box_x; |
44 | < | fInfo.box[1] = box_y; |
45 | < | fInfo.box[2] = box_z; |
412 | > | fInfo.dielect = 0.0; |
413 | ||
414 | < | fInfo.rlist = rList; |
415 | < | fInfo.rcut = rCut; |
416 | < | fInfo.rrf = ecr; |
50 | < | fInfo.rt = ecr - est; |
51 | < | fInfo.dielect = dielectric; |
414 | > | if( useDipole ){ |
415 | > | if( useReactionField )fInfo.dielect = dielectric; |
416 | > | } |
417 | ||
418 | fInfo.SIM_uses_PBC = usePBC; | |
419 | + | //fInfo.SIM_uses_LJ = 0; |
420 | fInfo.SIM_uses_LJ = useLJ; | |
421 | < | |
422 | < | //fInfo.SIM_uses_sticky = useSticky; |
57 | < | fInfo.SIM_uses_sticky = 0; |
421 | > | fInfo.SIM_uses_sticky = useSticky; |
422 | > | //fInfo.SIM_uses_sticky = 0; |
423 | fInfo.SIM_uses_dipoles = useDipole; | |
424 | //fInfo.SIM_uses_dipoles = 0; | |
425 | < | fInfo.SIM_uses_RF = useReactionField; |
425 | > | //fInfo.SIM_uses_RF = useReactionField; |
426 | > | fInfo.SIM_uses_RF = 0; |
427 | fInfo.SIM_uses_GB = useGB; | |
428 | fInfo.SIM_uses_EAM = useEAM; | |
429 | ||
430 | excl = Exclude::getArray(); | |
431 | ||
432 | + | #ifdef IS_MPI |
433 | + | n_global = mpiSim->getTotAtoms(); |
434 | + | #else |
435 | + | n_global = n_atoms; |
436 | + | #endif |
437 | + | |
438 | isError = 0; | |
439 | ||
440 | < | // fInfo; |
441 | < | // n_atoms; |
442 | < | // identArray; |
71 | < | // n_exclude; |
72 | < | // excludes; |
73 | < | // nGlobalExcludes; |
74 | < | // globalExcludes; |
75 | < | // isError; |
440 | > | setFsimulation( &fInfo, &n_global, &n_atoms, identArray, &n_exclude, excl, |
441 | > | &nGlobalExcludes, globalExcludes, molMembershipArray, |
442 | > | &isError ); |
443 | ||
77 | – | setFsimulation( &fInfo, &n_atoms, identArray, &n_exclude, excl, |
78 | – | &nGlobalExcludes, globalExcludes, &isError ); |
79 | – | |
444 | if( isError ){ | |
445 | ||
446 | sprintf( painCave.errMsg, | |
# | Line 90 | Line 454 | void SimInfo::refreshSim(){ | |
454 | "succesfully sent the simulation information to fortran.\n"); | |
455 | MPIcheckPoint(); | |
456 | #endif // is_mpi | |
457 | + | |
458 | + | this->ndf = this->getNDF(); |
459 | + | this->ndfRaw = this->getNDFraw(); |
460 | + | this->ndfTrans = this->getNDFtranslational(); |
461 | } | |
462 | ||
463 | + | |
464 | + | void SimInfo::setRcut( double theRcut ){ |
465 | + | |
466 | + | if( !haveOrigRcut ){ |
467 | + | haveOrigRcut = 1; |
468 | + | origRcut = theRcut; |
469 | + | } |
470 | + | |
471 | + | rCut = theRcut; |
472 | + | checkCutOffs(); |
473 | + | } |
474 | + | |
475 | + | void SimInfo::setEcr( double theEcr ){ |
476 | + | |
477 | + | if( !haveOrigEcr ){ |
478 | + | haveOrigEcr = 1; |
479 | + | origEcr = theEcr; |
480 | + | } |
481 | + | |
482 | + | ecr = theEcr; |
483 | + | checkCutOffs(); |
484 | + | } |
485 | + | |
486 | + | void SimInfo::setEcr( double theEcr, double theEst ){ |
487 | + | |
488 | + | est = theEst; |
489 | + | setEcr( theEcr ); |
490 | + | } |
491 | + | |
492 | + | |
493 | + | void SimInfo::checkCutOffs( void ){ |
494 | + | |
495 | + | int cutChanged = 0; |
496 | + | |
497 | + | if( boxIsInit ){ |
498 | + | |
499 | + | //we need to check cutOffs against the box |
500 | + | |
501 | + | if(( maxCutoff > rCut )&&(usePBC)){ |
502 | + | if( rCut < origRcut ){ |
503 | + | rCut = origRcut; |
504 | + | if (rCut > maxCutoff) rCut = maxCutoff; |
505 | + | |
506 | + | sprintf( painCave.errMsg, |
507 | + | "New Box size is setting the long range cutoff radius " |
508 | + | "to %lf at time %lf\n", |
509 | + | rCut, currentTime ); |
510 | + | painCave.isFatal = 0; |
511 | + | simError(); |
512 | + | } |
513 | + | } |
514 | + | |
515 | + | if( maxCutoff > ecr ){ |
516 | + | if( ecr < origEcr ){ |
517 | + | ecr = origEcr; |
518 | + | if (ecr > maxCutoff) ecr = maxCutoff; |
519 | + | |
520 | + | sprintf( painCave.errMsg, |
521 | + | "New Box size is setting the electrostaticCutoffRadius " |
522 | + | "to %lf at time %lf\n", |
523 | + | ecr, currentTime ); |
524 | + | painCave.isFatal = 0; |
525 | + | simError(); |
526 | + | } |
527 | + | } |
528 | + | |
529 | + | |
530 | + | if ((rCut > maxCutoff)&&(usePBC)) { |
531 | + | sprintf( painCave.errMsg, |
532 | + | "New Box size is setting the long range cutoff radius " |
533 | + | "to %lf at time %lf\n", |
534 | + | maxCutoff, currentTime ); |
535 | + | painCave.isFatal = 0; |
536 | + | simError(); |
537 | + | rCut = maxCutoff; |
538 | + | } |
539 | + | |
540 | + | if( ecr > maxCutoff){ |
541 | + | sprintf( painCave.errMsg, |
542 | + | "New Box size is setting the electrostaticCutoffRadius " |
543 | + | "to %lf at time %lf\n", |
544 | + | maxCutoff, currentTime ); |
545 | + | painCave.isFatal = 0; |
546 | + | simError(); |
547 | + | ecr = maxCutoff; |
548 | + | } |
549 | + | |
550 | + | if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1; |
551 | + | |
552 | + | // rlist is the 1.0 plus max( rcut, ecr ) |
553 | + | |
554 | + | ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
555 | + | |
556 | + | if( cutChanged ){ |
557 | + | |
558 | + | notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
559 | + | } |
560 | + | |
561 | + | oldEcr = ecr; |
562 | + | oldRcut = rCut; |
563 | + | |
564 | + | } else { |
565 | + | // initialize this stuff before using it, OK? |
566 | + | sprintf( painCave.errMsg, |
567 | + | "Trying to check cutoffs without a box. Be smarter.\n" ); |
568 | + | painCave.isFatal = 1; |
569 | + | simError(); |
570 | + | } |
571 | + | |
572 | + | } |
573 | + | |
574 | + | void SimInfo::addProperty(GenericData* prop){ |
575 | + | |
576 | + | map<string, GenericData*>::iterator result; |
577 | + | result = properties.find(prop->getID()); |
578 | + | |
579 | + | //we can't simply use properties[prop->getID()] = prop, |
580 | + | //it will cause memory leak if we already contain a propery which has the same name of prop |
581 | + | |
582 | + | if(result != properties.end()){ |
583 | + | |
584 | + | delete (*result).second; |
585 | + | (*result).second = prop; |
586 | + | |
587 | + | } |
588 | + | else{ |
589 | + | |
590 | + | properties[prop->getID()] = prop; |
591 | + | |
592 | + | } |
593 | + | |
594 | + | } |
595 | + | |
596 | + | GenericData* SimInfo::getProperty(const string& propName){ |
597 | + | |
598 | + | map<string, GenericData*>::iterator result; |
599 | + | |
600 | + | //string lowerCaseName = (); |
601 | + | |
602 | + | result = properties.find(propName); |
603 | + | |
604 | + | if(result != properties.end()) |
605 | + | return (*result).second; |
606 | + | else |
607 | + | return NULL; |
608 | + | } |
609 | + | |
610 | + | vector<GenericData*> SimInfo::getProperties(){ |
611 | + | |
612 | + | vector<GenericData*> result; |
613 | + | map<string, GenericData*>::iterator i; |
614 | + | |
615 | + | for(i = properties.begin(); i != properties.end(); i++) |
616 | + | result.push_back((*i).second); |
617 | + | |
618 | + | return result; |
619 | + | } |
620 | + | |
621 | + | double SimInfo::matTrace3(double m[3][3]){ |
622 | + | double trace; |
623 | + | trace = m[0][0] + m[1][1] + m[2][2]; |
624 | + | |
625 | + | return trace; |
626 | + | } |
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