# | 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 26 | Line 26 | SimInfo::SimInfo(){ | |
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 | + | resetTime = 1e99; |
52 | + | |
53 | + | |
54 | usePBC = 0; | |
55 | useLJ = 0; | |
56 | useSticky = 0; | |
# | Line 43 | Line 59 | SimInfo::SimInfo(){ | |
59 | useGB = 0; | |
60 | useEAM = 0; | |
61 | ||
62 | + | myConfiguration = new SimState(); |
63 | + | |
64 | wrapMeSimInfo( this ); | |
65 | } | |
66 | ||
67 | + | |
68 | + | SimInfo::~SimInfo(){ |
69 | + | |
70 | + | delete myConfiguration; |
71 | + | |
72 | + | map<string, GenericData*>::iterator i; |
73 | + | |
74 | + | for(i = properties.begin(); i != properties.end(); i++) |
75 | + | delete (*i).second; |
76 | + | |
77 | + | } |
78 | + | |
79 | void SimInfo::setBox(double newBox[3]) { | |
80 | ||
81 | int i, j; | |
# | Line 64 | Line 94 | void SimInfo::setBoxM( double theBox[3][3] ){ | |
94 | ||
95 | void SimInfo::setBoxM( double theBox[3][3] ){ | |
96 | ||
97 | < | int i, j, status; |
68 | < | double smallestBoxL, maxCutoff; |
97 | > | int i, j; |
98 | double FortranHmat[9]; // to preserve compatibility with Fortran the | |
99 | // ordering in the array is as follows: | |
100 | // [ 0 3 6 ] | |
# | Line 73 | Line 102 | void SimInfo::setBoxM( double theBox[3][3] ){ | |
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 | ||
80 | – | cerr |
81 | – | << "setting Hmat ->\n" |
82 | – | << "[ " << Hmat[0][0] << ", " << Hmat[0][1] << ", " << Hmat[0][2] << " ]\n" |
83 | – | << "[ " << Hmat[1][0] << ", " << Hmat[1][1] << ", " << Hmat[1][2] << " ]\n" |
84 | – | << "[ " << Hmat[2][0] << ", " << Hmat[2][1] << ", " << Hmat[2][2] << " ]\n"; |
85 | – | |
111 | calcBoxL(); | |
112 | calcHmatInv(); | |
113 | ||
# | Line 95 | Line 120 | void SimInfo::setBoxM( double theBox[3][3] ){ | |
120 | ||
121 | setFortranBoxSize(FortranHmat, FortranHmatInv, &orthoRhombic); | |
122 | ||
98 | – | smallestBoxL = boxLx; |
99 | – | if (boxLy < smallestBoxL) smallestBoxL = boxLy; |
100 | – | if (boxLz < smallestBoxL) smallestBoxL = boxLz; |
101 | – | |
102 | – | maxCutoff = smallestBoxL / 2.0; |
103 | – | |
104 | – | if (rList > maxCutoff) { |
105 | – | sprintf( painCave.errMsg, |
106 | – | "New Box size is forcing neighborlist radius down to %lf\n", |
107 | – | maxCutoff ); |
108 | – | painCave.isFatal = 0; |
109 | – | simError(); |
110 | – | |
111 | – | rList = maxCutoff; |
112 | – | |
113 | – | sprintf( painCave.errMsg, |
114 | – | "New Box size is forcing cutoff radius down to %lf\n", |
115 | – | maxCutoff - 1.0 ); |
116 | – | painCave.isFatal = 0; |
117 | – | simError(); |
118 | – | |
119 | – | rCut = rList - 1.0; |
120 | – | |
121 | – | // list radius changed so we have to refresh the simulation structure. |
122 | – | refreshSim(); |
123 | – | } |
124 | – | |
125 | – | if (rCut > maxCutoff) { |
126 | – | sprintf( painCave.errMsg, |
127 | – | "New Box size is forcing cutoff radius down to %lf\n", |
128 | – | maxCutoff ); |
129 | – | painCave.isFatal = 0; |
130 | – | simError(); |
131 | – | |
132 | – | status = 0; |
133 | – | LJ_new_rcut(&rCut, &status); |
134 | – | if (status != 0) { |
135 | – | sprintf( painCave.errMsg, |
136 | – | "Error in recomputing LJ shifts based on new rcut\n"); |
137 | – | painCave.isFatal = 1; |
138 | – | simError(); |
139 | – | } |
140 | – | } |
123 | } | |
124 | ||
125 | ||
# | Line 153 | Line 135 | void SimInfo::scaleBox(double scale) { | |
135 | double theBox[3][3]; | |
136 | int i, j; | |
137 | ||
138 | < | cerr << "Scaling box by " << scale << "\n"; |
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; | |
# | Line 164 | Line 146 | void SimInfo::calcHmatInv( void ) { | |
146 | ||
147 | void SimInfo::calcHmatInv( void ) { | |
148 | ||
149 | + | int oldOrtho; |
150 | int i,j; | |
151 | double smallDiag; | |
152 | double tol; | |
# | Line 171 | Line 154 | void SimInfo::calcHmatInv( void ) { | |
154 | ||
155 | invertMat3( Hmat, HmatInv ); | |
156 | ||
174 | – | // Check the inverse to make sure it is sane: |
175 | – | |
176 | – | matMul3( Hmat, HmatInv, sanity ); |
177 | – | |
157 | // check to see if Hmat is orthorhombic | |
158 | ||
159 | < | smallDiag = Hmat[0][0]; |
160 | < | if(smallDiag > Hmat[1][1]) smallDiag = Hmat[1][1]; |
161 | < | if(smallDiag > Hmat[2][2]) smallDiag = Hmat[2][2]; |
159 | > | oldOrtho = orthoRhombic; |
160 | > | |
161 | > | smallDiag = fabs(Hmat[0][0]); |
162 | > | if(smallDiag > fabs(Hmat[1][1])) smallDiag = fabs(Hmat[1][1]); |
163 | > | if(smallDiag > fabs(Hmat[2][2])) smallDiag = fabs(Hmat[2][2]); |
164 | tol = smallDiag * 1E-6; | |
165 | ||
166 | orthoRhombic = 1; | |
# | Line 188 | Line 169 | void SimInfo::calcHmatInv( void ) { | |
169 | for (j = 0 ; j < 3; j++) { | |
170 | if (i != j) { | |
171 | if (orthoRhombic) { | |
172 | < | if (Hmat[i][j] >= tol) orthoRhombic = 0; |
172 | > | if ( fabs(Hmat[i][j]) >= tol) orthoRhombic = 0; |
173 | } | |
174 | } | |
175 | + | } |
176 | + | } |
177 | + | |
178 | + | if( oldOrtho != orthoRhombic ){ |
179 | + | |
180 | + | if( orthoRhombic ){ |
181 | + | sprintf( painCave.errMsg, |
182 | + | "Hmat is switching from Non-Orthorhombic to OrthoRhombic\n" |
183 | + | " If this is a bad thing change the ortho tolerance in SimInfo.\n" ); |
184 | + | simError(); |
185 | } | |
186 | + | else { |
187 | + | sprintf( painCave.errMsg, |
188 | + | "Hmat is switching from Orthorhombic to Non-OrthoRhombic\n" |
189 | + | " If this is a bad thing change the ortho tolerance in SimInfo.\n" ); |
190 | + | simError(); |
191 | + | } |
192 | } | |
193 | } | |
194 | ||
# | Line 266 | Line 263 | void SimInfo::matVecMul3(double m[3][3], double inVec[ | |
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]; |
274 | + | } |
275 | + | } |
276 | + | for (i = 0; i < 3; i++) { |
277 | + | for (j = 0; j < 3; j++) { |
278 | + | out[i][j] = temp[i][j]; |
279 | + | } |
280 | + | } |
281 | + | } |
282 | ||
283 | + | void SimInfo::printMat3(double A[3][3] ){ |
284 | + | |
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 | + | |
299 | + | |
300 | + | void SimInfo::crossProduct3(double a[3],double b[3], double out[3]){ |
301 | + | |
302 | + | out[0] = a[1] * b[2] - a[2] * b[1]; |
303 | + | out[1] = a[2] * b[0] - a[0] * b[2] ; |
304 | + | out[2] = a[0] * b[1] - a[1] * b[0]; |
305 | + | |
306 | + | } |
307 | + | |
308 | + | double SimInfo::dotProduct3(double a[3], double b[3]){ |
309 | + | return a[0]*b[0] + a[1]*b[1]+ a[2]*b[2]; |
310 | + | } |
311 | + | |
312 | + | double SimInfo::length3(double a[3]){ |
313 | + | return sqrt(a[0]*a[0] + a[1]*a[1] + a[2]*a[2]); |
314 | + | } |
315 | + | |
316 | void SimInfo::calcBoxL( void ){ | |
317 | ||
318 | double dx, dy, dz, dsq; | |
273 | – | int i; |
319 | ||
320 | // boxVol = Determinant of Hmat | |
321 | ||
# | Line 280 | Line 325 | void SimInfo::calcBoxL( void ){ | |
325 | ||
326 | dx = Hmat[0][0]; dy = Hmat[1][0]; dz = Hmat[2][0]; | |
327 | dsq = dx*dx + dy*dy + dz*dz; | |
328 | < | boxLx = sqrt( dsq ); |
328 | > | boxL[0] = sqrt( dsq ); |
329 | > | //maxCutoff = 0.5 * boxL[0]; |
330 | ||
331 | // boxLy | |
332 | ||
333 | dx = Hmat[0][1]; dy = Hmat[1][1]; dz = Hmat[2][1]; | |
334 | dsq = dx*dx + dy*dy + dz*dz; | |
335 | < | boxLy = sqrt( dsq ); |
335 | > | boxL[1] = sqrt( dsq ); |
336 | > | //if( (0.5 * boxL[1]) < maxCutoff ) maxCutoff = 0.5 * boxL[1]; |
337 | ||
338 | + | |
339 | // boxLz | |
340 | ||
341 | dx = Hmat[0][2]; dy = Hmat[1][2]; dz = Hmat[2][2]; | |
342 | dsq = dx*dx + dy*dy + dz*dz; | |
343 | < | boxLz = sqrt( dsq ); |
343 | > | boxL[2] = sqrt( dsq ); |
344 | > | //if( (0.5 * boxL[2]) < maxCutoff ) maxCutoff = 0.5 * boxL[2]; |
345 | > | |
346 | > | //calculate the max cutoff |
347 | > | maxCutoff = calcMaxCutOff(); |
348 | ||
349 | + | checkCutOffs(); |
350 | + | |
351 | } | |
352 | ||
353 | ||
354 | + | double SimInfo::calcMaxCutOff(){ |
355 | + | |
356 | + | double ri[3], rj[3], rk[3]; |
357 | + | double rij[3], rjk[3], rki[3]; |
358 | + | double minDist; |
359 | + | |
360 | + | ri[0] = Hmat[0][0]; |
361 | + | ri[1] = Hmat[1][0]; |
362 | + | ri[2] = Hmat[2][0]; |
363 | + | |
364 | + | rj[0] = Hmat[0][1]; |
365 | + | rj[1] = Hmat[1][1]; |
366 | + | rj[2] = Hmat[2][1]; |
367 | + | |
368 | + | rk[0] = Hmat[0][2]; |
369 | + | rk[1] = Hmat[1][2]; |
370 | + | rk[2] = Hmat[2][2]; |
371 | + | |
372 | + | crossProduct3(ri,rj, rij); |
373 | + | distXY = dotProduct3(rk,rij) / length3(rij); |
374 | + | |
375 | + | crossProduct3(rj,rk, rjk); |
376 | + | distYZ = dotProduct3(ri,rjk) / length3(rjk); |
377 | + | |
378 | + | crossProduct3(rk,ri, rki); |
379 | + | distZX = dotProduct3(rj,rki) / length3(rki); |
380 | + | |
381 | + | minDist = min(min(distXY, distYZ), distZX); |
382 | + | return minDist/2; |
383 | + | |
384 | + | } |
385 | + | |
386 | void SimInfo::wrapVector( double thePos[3] ){ | |
387 | ||
388 | < | int i, j, k; |
388 | > | int i; |
389 | double scaled[3]; | |
390 | ||
391 | if( !orthoRhombic ){ | |
# | Line 337 | Line 423 | int SimInfo::getNDF(){ | |
423 | ||
424 | ||
425 | int SimInfo::getNDF(){ | |
426 | < | int ndf_local, ndf; |
426 | > | int ndf_local; |
427 | ||
428 | ndf_local = 3 * n_atoms + 3 * n_oriented - n_constraints; | |
429 | ||
# | Line 347 | Line 433 | int SimInfo::getNDF(){ | |
433 | ndf = ndf_local; | |
434 | #endif | |
435 | ||
436 | < | ndf = ndf - 3; |
436 | > | ndf = ndf - 3 - nZconstraints; |
437 | ||
438 | return ndf; | |
439 | } | |
440 | ||
441 | int SimInfo::getNDFraw() { | |
442 | < | int ndfRaw_local, ndfRaw; |
442 | > | int ndfRaw_local; |
443 | ||
444 | // Raw degrees of freedom that we have to set | |
445 | ndfRaw_local = 3 * n_atoms + 3 * n_oriented; | |
# | Line 366 | Line 452 | int SimInfo::getNDFraw() { | |
452 | ||
453 | return ndfRaw; | |
454 | } | |
455 | < | |
455 | > | |
456 | > | int SimInfo::getNDFtranslational() { |
457 | > | int ndfTrans_local; |
458 | > | |
459 | > | ndfTrans_local = 3 * n_atoms - n_constraints; |
460 | > | |
461 | > | #ifdef IS_MPI |
462 | > | MPI_Allreduce(&ndfTrans_local,&ndfTrans,1,MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
463 | > | #else |
464 | > | ndfTrans = ndfTrans_local; |
465 | > | #endif |
466 | > | |
467 | > | ndfTrans = ndfTrans - 3 - nZconstraints; |
468 | > | |
469 | > | return ndfTrans; |
470 | > | } |
471 | > | |
472 | void SimInfo::refreshSim(){ | |
473 | ||
474 | simtype fInfo; | |
475 | int isError; | |
476 | int n_global; | |
477 | int* excl; | |
478 | < | |
377 | < | fInfo.rrf = 0.0; |
378 | < | fInfo.rt = 0.0; |
478 | > | |
479 | fInfo.dielect = 0.0; | |
480 | ||
381 | – | fInfo.rlist = rList; |
382 | – | fInfo.rcut = rCut; |
383 | – | |
481 | if( useDipole ){ | |
385 | – | fInfo.rrf = ecr; |
386 | – | fInfo.rt = ecr - est; |
482 | if( useReactionField )fInfo.dielect = dielectric; | |
483 | } | |
484 | ||
# | Line 429 | Line 524 | void SimInfo::refreshSim(){ | |
524 | ||
525 | this->ndf = this->getNDF(); | |
526 | this->ndfRaw = this->getNDFraw(); | |
527 | + | this->ndfTrans = this->getNDFtranslational(); |
528 | + | } |
529 | ||
530 | + | |
531 | + | void SimInfo::setRcut( double theRcut ){ |
532 | + | |
533 | + | rCut = theRcut; |
534 | + | checkCutOffs(); |
535 | } | |
536 | ||
537 | + | void SimInfo::setDefaultRcut( double theRcut ){ |
538 | + | |
539 | + | haveOrigRcut = 1; |
540 | + | origRcut = theRcut; |
541 | + | rCut = theRcut; |
542 | + | |
543 | + | ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
544 | + | |
545 | + | notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
546 | + | } |
547 | + | |
548 | + | void SimInfo::setEcr( double theEcr ){ |
549 | + | |
550 | + | ecr = theEcr; |
551 | + | checkCutOffs(); |
552 | + | } |
553 | + | |
554 | + | void SimInfo::setDefaultEcr( double theEcr ){ |
555 | + | |
556 | + | haveOrigEcr = 1; |
557 | + | origEcr = theEcr; |
558 | + | |
559 | + | ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
560 | + | |
561 | + | ecr = theEcr; |
562 | + | |
563 | + | notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
564 | + | } |
565 | + | |
566 | + | void SimInfo::setEcr( double theEcr, double theEst ){ |
567 | + | |
568 | + | est = theEst; |
569 | + | setEcr( theEcr ); |
570 | + | } |
571 | + | |
572 | + | void SimInfo::setDefaultEcr( double theEcr, double theEst ){ |
573 | + | |
574 | + | est = theEst; |
575 | + | setDefaultEcr( theEcr ); |
576 | + | } |
577 | + | |
578 | + | |
579 | + | void SimInfo::checkCutOffs( void ){ |
580 | + | |
581 | + | int cutChanged = 0; |
582 | + | |
583 | + | if( boxIsInit ){ |
584 | + | |
585 | + | //we need to check cutOffs against the box |
586 | + | |
587 | + | //detect the change of rCut |
588 | + | if(( maxCutoff > rCut )&&(usePBC)){ |
589 | + | if( rCut < origRcut ){ |
590 | + | rCut = origRcut; |
591 | + | |
592 | + | if (rCut > maxCutoff) |
593 | + | rCut = maxCutoff; |
594 | + | |
595 | + | sprintf( painCave.errMsg, |
596 | + | "New Box size is setting the long range cutoff radius " |
597 | + | "to %lf at time %lf\n", |
598 | + | rCut, currentTime ); |
599 | + | painCave.isFatal = 0; |
600 | + | simError(); |
601 | + | } |
602 | + | } |
603 | + | else if ((rCut > maxCutoff)&&(usePBC)) { |
604 | + | sprintf( painCave.errMsg, |
605 | + | "New Box size is setting the long range cutoff radius " |
606 | + | "to %lf at time %lf\n", |
607 | + | maxCutoff, currentTime ); |
608 | + | painCave.isFatal = 0; |
609 | + | simError(); |
610 | + | rCut = maxCutoff; |
611 | + | } |
612 | + | |
613 | + | |
614 | + | //detect the change of ecr |
615 | + | if( maxCutoff > ecr ){ |
616 | + | if( ecr < origEcr ){ |
617 | + | ecr = origEcr; |
618 | + | if (ecr > maxCutoff) ecr = maxCutoff; |
619 | + | |
620 | + | sprintf( painCave.errMsg, |
621 | + | "New Box size is setting the electrostaticCutoffRadius " |
622 | + | "to %lf at time %lf\n", |
623 | + | ecr, currentTime ); |
624 | + | painCave.isFatal = 0; |
625 | + | simError(); |
626 | + | } |
627 | + | } |
628 | + | else if( ecr > maxCutoff){ |
629 | + | sprintf( painCave.errMsg, |
630 | + | "New Box size is setting the electrostaticCutoffRadius " |
631 | + | "to %lf at time %lf\n", |
632 | + | maxCutoff, currentTime ); |
633 | + | painCave.isFatal = 0; |
634 | + | simError(); |
635 | + | ecr = maxCutoff; |
636 | + | } |
637 | + | |
638 | + | if( (oldEcr != ecr) || ( oldRcut != rCut ) ) cutChanged = 1; |
639 | + | |
640 | + | // rlist is the 1.0 plus max( rcut, ecr ) |
641 | + | |
642 | + | ( rCut > ecr )? rList = rCut + 1.0: rList = ecr + 1.0; |
643 | + | |
644 | + | if( cutChanged ){ |
645 | + | notifyFortranCutOffs( &rCut, &rList, &ecr, &est ); |
646 | + | } |
647 | + | |
648 | + | oldEcr = ecr; |
649 | + | oldRcut = rCut; |
650 | + | |
651 | + | } else { |
652 | + | // initialize this stuff before using it, OK? |
653 | + | sprintf( painCave.errMsg, |
654 | + | "Trying to check cutoffs without a box. Be smarter.\n" ); |
655 | + | painCave.isFatal = 1; |
656 | + | simError(); |
657 | + | } |
658 | + | |
659 | + | } |
660 | + | |
661 | + | void SimInfo::addProperty(GenericData* prop){ |
662 | + | |
663 | + | map<string, GenericData*>::iterator result; |
664 | + | result = properties.find(prop->getID()); |
665 | + | |
666 | + | //we can't simply use properties[prop->getID()] = prop, |
667 | + | //it will cause memory leak if we already contain a propery which has the same name of prop |
668 | + | |
669 | + | if(result != properties.end()){ |
670 | + | |
671 | + | delete (*result).second; |
672 | + | (*result).second = prop; |
673 | + | |
674 | + | } |
675 | + | else{ |
676 | + | |
677 | + | properties[prop->getID()] = prop; |
678 | + | |
679 | + | } |
680 | + | |
681 | + | } |
682 | + | |
683 | + | GenericData* SimInfo::getProperty(const string& propName){ |
684 | + | |
685 | + | map<string, GenericData*>::iterator result; |
686 | + | |
687 | + | //string lowerCaseName = (); |
688 | + | |
689 | + | result = properties.find(propName); |
690 | + | |
691 | + | if(result != properties.end()) |
692 | + | return (*result).second; |
693 | + | else |
694 | + | return NULL; |
695 | + | } |
696 | + | |
697 | + | vector<GenericData*> SimInfo::getProperties(){ |
698 | + | |
699 | + | vector<GenericData*> result; |
700 | + | map<string, GenericData*>::iterator i; |
701 | + | |
702 | + | for(i = properties.begin(); i != properties.end(); i++) |
703 | + | result.push_back((*i).second); |
704 | + | |
705 | + | return result; |
706 | + | } |
707 | + | |
708 | + | double SimInfo::matTrace3(double m[3][3]){ |
709 | + | double trace; |
710 | + | trace = m[0][0] + m[1][1] + m[2][2]; |
711 | + | |
712 | + | return trace; |
713 | + | } |
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