# | Line 3 | Line 3 | template<typename T> ZConstraint<T>::ZConstraint(SimIn | |
---|---|---|
3 | #include <cmath> | |
4 | template<typename T> ZConstraint<T>::ZConstraint(SimInfo* theInfo, ForceFields* the_ff) | |
5 | : T(theInfo, the_ff), fz(NULL), curZPos(NULL), | |
6 | < | indexOfZConsMols(NULL), forcePolicy(NULL), curZconsTime(0) |
6 | > | indexOfZConsMols(NULL), forcePolicy(NULL), curZconsTime(0) |
7 | { | |
8 | ||
9 | //get properties from SimInfo | |
# | Line 32 | Line 32 | template<typename T> ZConstraint<T>::ZConstraint(SimIn | |
32 | if(!data){ | |
33 | sprintf( painCave.errMsg, | |
34 | "ZConstraint Warning: User does not set force substraction policy, " | |
35 | < | "average force substraction policy is used\n"); |
35 | > | "PolicyByMass is used\n"); |
36 | painCave.isFatal = 0; | |
37 | simError(); | |
38 | ||
39 | < | forcePolicy = (ForceSubstractionPolicy*) new PolicyByNumber(this); |
39 | > | forcePolicy = (ForceSubstractionPolicy*) new PolicyByMass(this); |
40 | } | |
41 | else{ | |
42 | policy = dynamic_cast<StringData*>(data); | |
43 | < | |
44 | < | if(!policy){ |
43 | > | |
44 | > | if(!policy){ |
45 | sprintf( painCave.errMsg, | |
46 | "ZConstraint Error: Convertion from GenericData to StringData failure, " | |
47 | < | "average force substraction policy is used\n"); |
47 | > | "PolicyByMass is used\n"); |
48 | painCave.isFatal = 0; | |
49 | simError(); | |
50 | ||
51 | < | forcePolicy = (ForceSubstractionPolicy*) new PolicyByNumber(this); |
52 | < | } |
53 | < | else{ |
54 | < | if(policy->getData() == "BYNUMBER") |
55 | < | forcePolicy = (ForceSubstractionPolicy*) new PolicyByNumber(this); |
56 | < | else if(policy->getData() == "BYMASS") |
57 | < | forcePolicy = (ForceSubstractionPolicy*) new PolicyByMass(this); |
58 | < | else{ |
51 | > | forcePolicy = (ForceSubstractionPolicy*) new PolicyByMass(this); |
52 | > | } |
53 | > | else{ |
54 | > | if(policy->getData() == "BYNUMBER") |
55 | > | forcePolicy = (ForceSubstractionPolicy*) new PolicyByNumber(this); |
56 | > | else if(policy->getData() == "BYMASS") |
57 | > | forcePolicy = (ForceSubstractionPolicy*) new PolicyByMass(this); |
58 | > | else{ |
59 | sprintf( painCave.errMsg, | |
60 | "ZConstraint Warning: unknown force substraction policy, " | |
61 | "average force substraction policy is used\n"); | |
62 | painCave.isFatal = 0; | |
63 | simError(); | |
64 | < | } |
65 | < | } |
64 | > | } |
65 | > | } |
66 | } | |
67 | – | |
67 | ||
68 | < | |
68 | > | |
69 | //retrieve sample time of z-contraint | |
70 | data = info->getProperty(ZCONSTIME_ID); | |
71 | ||
# | Line 110 | Line 109 | template<typename T> ZConstraint<T>::ZConstraint(SimIn | |
109 | } | |
110 | else{ | |
111 | ||
112 | < | filename = dynamic_cast<StringData*>(data); |
112 | > | filename = dynamic_cast<StringData*>(data); |
113 | ||
114 | if(!filename){ | |
115 | ||
# | Line 124 | Line 123 | template<typename T> ZConstraint<T>::ZConstraint(SimIn | |
123 | this->zconsOutput = filename->getData(); | |
124 | } | |
125 | ||
127 | – | |
126 | } | |
127 | ||
128 | //retrieve tolerance for z-constraint molecuels | |
# | Line 154 | Line 152 | template<typename T> ZConstraint<T>::ZConstraint(SimIn | |
152 | } | |
153 | ||
154 | } | |
155 | < | |
155 | > | |
156 | //retrieve index of z-constraint molecules | |
157 | data = info->getProperty(ZCONSPARADATA_ID); | |
158 | if(!data) { | |
# | Line 195 | Line 193 | template<typename T> ZConstraint<T>::ZConstraint(SimIn | |
193 | "ZConstraint error: index is out of range\n"); | |
194 | painCave.isFatal = 1; | |
195 | simError(); | |
196 | < | } |
196 | > | } |
197 | ||
198 | maxIndex = (*parameters)[parameters->size() - 1].zconsIndex; | |
199 | ||
# | Line 216 | Line 214 | template<typename T> ZConstraint<T>::ZConstraint(SimIn | |
214 | //its initial z coordinate will be used as default | |
215 | for(int i = 0; i < parameters->size(); i++){ | |
216 | ||
217 | < | if(!(*parameters)[i].havingZPos){ |
220 | < | |
217 | > | if(!(*parameters)[i].havingZPos){ |
218 | #ifndef IS_MPI | |
219 | < | for(int j = 0; j < nMols; j++){ |
220 | < | if (molecules[j].getGlobalIndex() == (*parameters)[i].zconsIndex){ |
221 | < | molecules[j].getCOM(COM); |
222 | < | break; |
226 | < | } |
219 | > | for(int j = 0; j < nMols; j++){ |
220 | > | if (molecules[j].getGlobalIndex() == (*parameters)[i].zconsIndex){ |
221 | > | molecules[j].getCOM(COM); |
222 | > | break; |
223 | } | |
224 | + | } |
225 | #else | |
226 | //query which processor current zconstraint molecule belongs to | |
227 | < | int *MolToProcMap; |
228 | < | int whichNode; |
229 | < | double initZPos; |
230 | < | MolToProcMap = mpiSim->getMolToProcMap(); |
231 | < | whichNode = MolToProcMap[(*parameters)[i].zconsIndex]; |
232 | < | |
233 | < | //broadcast the zpos of current z-contraint molecule |
234 | < | //the node which contain this |
227 | > | int *MolToProcMap; |
228 | > | int whichNode; |
229 | > | double initZPos; |
230 | > | MolToProcMap = mpiSim->getMolToProcMap(); |
231 | > | whichNode = MolToProcMap[(*parameters)[i].zconsIndex]; |
232 | > | |
233 | > | //broadcast the zpos of current z-contraint molecule |
234 | > | //the node which contain this |
235 | ||
236 | < | if (worldRank == whichNode ){ |
237 | < | |
238 | < | for(int j = 0; j < nMols; j++) |
239 | < | if (molecules[j].getGlobalIndex() == (*parameters)[i].zconsIndex){ |
240 | < | molecules[j].getCOM(COM); |
241 | < | break; |
242 | < | } |
243 | < | |
244 | < | } |
236 | > | if (worldRank == whichNode ){ |
237 | > | |
238 | > | for(int j = 0; j < nMols; j++) |
239 | > | if (molecules[j].getGlobalIndex() == (*parameters)[i].zconsIndex){ |
240 | > | molecules[j].getCOM(COM); |
241 | > | break; |
242 | > | } |
243 | > | |
244 | > | } |
245 | ||
246 | < | MPI_Bcast(&COM[whichDirection], 1, MPI_DOUBLE_PRECISION, whichNode, MPI_COMM_WORLD); |
246 | > | MPI_Bcast(&COM[whichDirection], 1, MPI_DOUBLE_PRECISION, whichNode, MPI_COMM_WORLD); |
247 | #endif | |
248 | ||
249 | < | (*parameters)[i].zPos = COM[whichDirection]; |
249 | > | (*parameters)[i].zPos = COM[whichDirection]; |
250 | ||
251 | < | sprintf( painCave.errMsg, |
251 | > | sprintf( painCave.errMsg, |
252 | "ZConstraint warningr: Does not specify zpos for z-constraint molecule " | |
253 | "initial z coornidate will be used \n"); | |
254 | < | painCave.isFatal = 0; |
255 | < | simError(); |
256 | < | |
257 | < | } |
258 | < | } |
259 | < | |
254 | > | painCave.isFatal = 0; |
255 | > | simError(); |
256 | > | |
257 | > | } |
258 | > | } |
259 | > | |
260 | }//end if (!zConsParaData) | |
261 | }//end if (!data) | |
262 | ||
# | Line 279 | Line 276 | template<typename T> ZConstraint<T>::ZConstraint(SimIn | |
276 | massOfZConsMols.push_back(molecules[i].getTotalMass()); | |
277 | ||
278 | zPos.push_back((*parameters)[searchResult].zPos); | |
279 | < | cout << "index: "<< (*parameters)[searchResult].zconsIndex <<"\tzPos = " << (*parameters)[searchResult].zPos << endl; |
280 | < | kz.push_back((*parameters)[searchResult]. kRatio * zForceConst); |
279 | > | // cout << "index: "<< (*parameters)[searchResult].zconsIndex |
280 | > | // <<"\tzPos = " << (*parameters)[searchResult].zPos << endl; |
281 | > | kz.push_back((*parameters)[searchResult]. kRatio * zForceConst); |
282 | ||
283 | molecules[i].getCOM(COM); | |
284 | } | |
# | Line 308 | Line 306 | template<typename T> ZConstraint<T>::ZConstraint(SimIn | |
306 | for(int i = 0; i < zconsMols.size(); i++){ | |
307 | indexOfZConsMols[i] = zconsMols[i]->getGlobalIndex(); | |
308 | ||
309 | < | zconsMols[i]->getCOM(COM); |
309 | > | zconsMols[i]->getCOM(COM); |
310 | if (fabs(zPos[i] - COM[whichDirection]) < zconsTol) | |
311 | < | states.push_back(zcsFixed); |
312 | < | else |
313 | < | states.push_back(zcsMoving); |
311 | > | states.push_back(zcsFixed); |
312 | > | else |
313 | > | states.push_back(zcsMoving); |
314 | } | |
315 | ||
316 | #endif | |
# | Line 327 | Line 325 | template<typename T> ZConstraint<T>::ZConstraint(SimIn | |
325 | #ifndef IS_MPI | |
326 | totalMassOfUncons = totalMassOfUncons_local; | |
327 | #else | |
328 | < | MPI_Allreduce(&totalMassOfUncons_local, &totalMassOfUncons, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); |
328 | > | MPI_Allreduce(&totalMassOfUncons_local, &totalMassOfUncons, 1, |
329 | > | MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); |
330 | #endif | |
331 | ||
332 | ||
# | Line 340 | Line 339 | template<typename T> ZConstraint<T>::ZConstraint(SimIn | |
339 | #ifndef IS_MPI | |
340 | totNumOfUnconsAtoms = nUnconsAtoms_local; | |
341 | #else | |
342 | < | MPI_Allreduce(&nUnconsAtoms_local, &totNumOfUnconsAtoms, 1, MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
342 | > | MPI_Allreduce(&nUnconsAtoms_local, &totNumOfUnconsAtoms, 1, |
343 | > | MPI_INT,MPI_SUM, MPI_COMM_WORLD); |
344 | #endif | |
345 | ||
346 | // creat zconsWriter | |
# | Line 369 | Line 369 | template<typename T> ZConstraint<T>::~ZConstraint() | |
369 | ||
370 | if(fzOut) | |
371 | delete fzOut; | |
372 | < | |
372 | > | |
373 | if(forcePolicy) | |
374 | delete forcePolicy; | |
375 | } | |
376 | ||
377 | + | |
378 | + | /** |
379 | + | * |
380 | + | */ |
381 | + | |
382 | #ifdef IS_MPI | |
383 | template<typename T> void ZConstraint<T>::update() | |
384 | { | |
# | Line 398 | Line 403 | template<typename T> void ZConstraint<T>::update() | |
403 | ||
404 | zconsMols.push_back(&molecules[i]); | |
405 | zPos.push_back((*parameters)[index].zPos); | |
406 | < | kz.push_back((*parameters)[index].kRatio * zForceConst); |
407 | < | |
406 | > | kz.push_back((*parameters)[index].kRatio * zForceConst); |
407 | > | |
408 | massOfZConsMols.push_back(molecules[i].getTotalMass()); | |
409 | ||
410 | molecules[i].getCOM(COM); | |
# | Line 415 | Line 420 | template<typename T> void ZConstraint<T>::update() | |
420 | ||
421 | //determine the states of z-constraint molecules | |
422 | for(int i = 0; i < zconsMols.size(); i++){ | |
423 | < | zconsMols[i]->getCOM(COM); |
423 | > | zconsMols[i]->getCOM(COM); |
424 | if (fabs(zPos[i] - COM[whichDirection]) < zconsTol) | |
425 | < | states.push_back(zcsFixed); |
426 | < | else |
427 | < | states.push_back(zcsMoving); |
425 | > | states.push_back(zcsFixed); |
426 | > | else |
427 | > | states.push_back(zcsMoving); |
428 | } | |
429 | ||
430 | ||
# | Line 427 | Line 432 | template<typename T> void ZConstraint<T>::update() | |
432 | // that we want to make the MPI communication simple | |
433 | if(fz) | |
434 | delete[] fz; | |
435 | < | |
435 | > | |
436 | if(curZPos) | |
437 | delete[] curZPos; | |
438 | ||
# | Line 436 | Line 441 | template<typename T> void ZConstraint<T>::update() | |
441 | ||
442 | if (zconsMols.size() > 0){ | |
443 | fz = new double[zconsMols.size()]; | |
444 | < | curZPos = new double[zconsMols.size()]; |
444 | > | curZPos = new double[zconsMols.size()]; |
445 | indexOfZConsMols = new int[zconsMols.size()]; | |
446 | ||
447 | if(!fz || !curZPos || !indexOfZConsMols){ | |
# | Line 453 | Line 458 | template<typename T> void ZConstraint<T>::update() | |
458 | } | |
459 | else{ | |
460 | fz = NULL; | |
461 | < | curZPos = NULL; |
461 | > | curZPos = NULL; |
462 | indexOfZConsMols = NULL; | |
463 | } | |
464 | < | |
464 | > | |
465 | // | |
466 | forcePolicy->update(); | |
467 | ||
# | Line 464 | Line 469 | template<typename T> void ZConstraint<T>::update() | |
469 | ||
470 | #endif | |
471 | ||
472 | < | /** Function Name: isZConstraintMol |
473 | < | ** Parameter |
474 | < | ** Molecule* mol |
475 | < | ** Return value: |
476 | < | ** -1, if the molecule is not z-constraint molecule, |
477 | < | ** other non-negative values, its index in indexOfAllZConsMols vector |
472 | > | /** |
473 | > | * Function Name: isZConstraintMol |
474 | > | * Parameter |
475 | > | * Molecule* mol |
476 | > | * Return value: |
477 | > | * -1, if the molecule is not z-constraint molecule, |
478 | > | * other non-negative values, its index in indexOfAllZConsMols vector |
479 | */ | |
480 | ||
481 | template<typename T> int ZConstraint<T>::isZConstraintMol(Molecule* mol) | |
# | Line 503 | Line 509 | template<typename T> void ZConstraint<T>::integrate(){ | |
509 | //zero out the velocities of center of mass of unconstrained molecules | |
510 | //and the velocities of center of mass of every single z-constrained molecueles | |
511 | zeroOutVel(); | |
512 | + | |
513 | + | curZconsTime = zconsTime + info->getTime(); |
514 | ||
515 | T::integrate(); | |
516 | ||
# | Line 519 | Line 527 | template<typename T> void ZConstraint<T>::calcForce(in | |
527 | double zsys; | |
528 | double COM[3]; | |
529 | double force[3]; | |
530 | + | double zSysCOMVel; |
531 | ||
532 | T::calcForce(calcPot, calcStress); | |
533 | ||
534 | if (checkZConsState()){ | |
535 | + | |
536 | + | #ifdef IS_MPI |
537 | + | if(worldRank == 0){ |
538 | + | #endif |
539 | + | // std::cerr << "\n" |
540 | + | // << "*******************************************\n" |
541 | + | // << " about to call zeroOutVel()\n" |
542 | + | // << "*******************************************\n" |
543 | + | // << "\n"; |
544 | + | #ifdef IS_MPI |
545 | + | } |
546 | + | #endif |
547 | zeroOutVel(); | |
548 | < | forcePolicy->update(); |
548 | > | |
549 | > | #ifdef IS_MPI |
550 | > | if(worldRank == 0){ |
551 | > | #endif |
552 | > | // std::cerr << "\n" |
553 | > | // << "*******************************************\n" |
554 | > | // << " finished zeroOutVel()\n" |
555 | > | // << "*******************************************\n" |
556 | > | // << "\n"; |
557 | > | #ifdef IS_MPI |
558 | > | } |
559 | > | #endif |
560 | > | |
561 | > | forcePolicy->update(); |
562 | } | |
563 | + | |
564 | zsys = calcZSys(); | |
565 | < | cout << "---------------------------------------------------------------------" <<endl; |
566 | < | cout << "current time: " << info->getTime() << endl; |
567 | < | cout << "center of mass at z: " << zsys << endl; |
568 | < | //cout << "before calcForce, the COMVel of moving molecules is " << calcMovingMolsCOMVel() <<endl; |
569 | < | cout << "before calcForce, the COMVel of system is " << calcSysCOMVel() <<endl; |
565 | > | zSysCOMVel = calcSysCOMVel(); |
566 | > | #ifdef IS_MPI |
567 | > | if(worldRank == 0){ |
568 | > | #endif |
569 | > | // cout << "---------------------------------------------------------------------" <<endl; |
570 | > | // cout << "current time: " << info->getTime() << endl; |
571 | > | // cout << "center of mass at z: " << zsys << endl; |
572 | > | // cout << "before calcForce, the COMVel of system is " << zSysCOMVel <<endl; |
573 | ||
574 | < | //cout << "before doZConstraintForce, totalForce is " << calcTotalForce() << endl; |
574 | > | #ifdef IS_MPI |
575 | > | } |
576 | > | #endif |
577 | ||
578 | //do zconstraint force; | |
579 | if (haveFixedZMols()) | |
580 | this->doZconstraintForce(); | |
581 | < | |
581 | > | |
582 | //use harmonical poteintial to move the molecules to the specified positions | |
583 | if (haveMovingZMols()) | |
584 | this->doHarmonic(); | |
585 | ||
546 | – | //cout << "after doHarmonic, totalForce is " << calcTotalForce() << endl; |
547 | – | |
586 | //write out forces and current positions of z-constraint molecules | |
587 | < | if(info->getTime() >= curZconsTime){ |
588 | < | for(int i = 0; i < zconsMols.size(); i++){ |
587 | > | if(info->getTime() >= curZconsTime){ |
588 | > | for(int i = 0; i < zconsMols.size(); i++){ |
589 | zconsMols[i]->getCOM(COM); | |
590 | < | curZPos[i] = COM[whichDirection]; |
590 | > | curZPos[i] = COM[whichDirection]; |
591 | ||
592 | < | //if the z-constraint molecule is still moving, just record its force |
593 | < | if(states[i] == zcsMoving){ |
592 | > | //if the z-constraint molecule is still moving, just record its force |
593 | > | if(states[i] == zcsMoving){ |
594 | fz[i] = 0; | |
595 | < | Atom** movingZAtoms; |
596 | < | movingZAtoms = zconsMols[i]->getMyAtoms(); |
597 | < | for(int j = 0; j < zconsMols[i]->getNAtoms(); j++){ |
595 | > | Atom** movingZAtoms; |
596 | > | movingZAtoms = zconsMols[i]->getMyAtoms(); |
597 | > | for(int j = 0; j < zconsMols[i]->getNAtoms(); j++){ |
598 | movingZAtoms[j]->getFrc(force); | |
599 | fz[i] += force[whichDirection]; | |
600 | < | } |
601 | < | } |
602 | < | } |
600 | > | } |
601 | > | } |
602 | > | } |
603 | fzOut->writeFZ(info->getTime(), zconsMols.size(), indexOfZConsMols, fz, curZPos); | |
604 | < | curZconsTime += zconsTime; |
604 | > | curZconsTime += zconsTime; |
605 | } | |
606 | < | |
607 | < | //cout << "after calcForce, the COMVel of moving molecules is " << calcMovingMolsCOMVel() <<endl; |
608 | < | cout << "after calcForce, the COMVel of system is " << calcSysCOMVel() <<endl; |
606 | > | |
607 | > | zSysCOMVel = calcSysCOMVel(); |
608 | > | #ifdef IS_MPI |
609 | > | if(worldRank == 0){ |
610 | > | #endif |
611 | > | // cout << "after calcForce, the COMVel of system is " << zSysCOMVel <<endl; |
612 | > | #ifdef IS_MPI |
613 | > | } |
614 | > | #endif |
615 | } | |
616 | + | |
617 | + | |
618 | + | /** |
619 | + | * |
620 | + | */ |
621 | ||
622 | template<typename T> double ZConstraint<T>::calcZSys() | |
623 | { | |
# | Line 579 | Line 628 | template<typename T> double ZConstraint<T>::calcZSys() | |
628 | double totalMZ; | |
629 | double massOfCurMol; | |
630 | double COM[3]; | |
631 | < | |
631 | > | |
632 | totalMass_local = 0; | |
633 | totalMZ_local = 0; | |
634 | ||
# | Line 594 | Line 643 | template<typename T> double ZConstraint<T>::calcZSys() | |
643 | ||
644 | ||
645 | #ifdef IS_MPI | |
646 | < | MPI_Allreduce(&totalMass_local, &totalMass, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); |
647 | < | MPI_Allreduce(&totalMZ_local, &totalMZ, 1, MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); |
646 | > | MPI_Allreduce(&totalMass_local, &totalMass, 1, |
647 | > | MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); |
648 | > | MPI_Allreduce(&totalMZ_local, &totalMZ, 1, |
649 | > | MPI_DOUBLE, MPI_SUM, MPI_COMM_WORLD); |
650 | #else | |
651 | totalMass = totalMass_local; | |
652 | totalMZ = totalMZ_local; | |
# | Line 618 | Line 669 | template<typename T> void ZConstraint<T>::thermalize( | |
669 | ||
670 | /** | |
671 | * | |
621 | – | * |
622 | – | * |
672 | */ | |
673 | ||
674 | template<typename T> void ZConstraint<T>::zeroOutVel(){ | |
# | Line 627 | Line 676 | template<typename T> void ZConstraint<T>::zeroOutVel() | |
676 | Atom** fixedZAtoms; | |
677 | double COMvel[3]; | |
678 | double vel[3]; | |
679 | + | double zSysCOMVel; |
680 | ||
681 | //zero out the velocities of center of mass of fixed z-constrained molecules | |
682 | ||
683 | for(int i = 0; i < zconsMols.size(); i++){ | |
684 | ||
685 | < | if (states[i] == zcsFixed){ |
685 | > | if (states[i] == zcsFixed){ |
686 | ||
687 | < | zconsMols[i]->getCOMvel(COMvel); |
688 | < | //cout << "before resetting " << indexOfZConsMols[i] <<"'s vz is " << COMvel[whichDirection] << endl; |
687 | > | zconsMols[i]->getCOMvel(COMvel); |
688 | > | //cout << "before resetting " << indexOfZConsMols[i] <<"'s vz is " << COMvel[whichDirection] << endl; |
689 | ||
690 | fixedZAtoms = zconsMols[i]->getMyAtoms(); | |
691 | < | |
691 | > | |
692 | for(int j =0; j < zconsMols[i]->getNAtoms(); j++){ | |
693 | fixedZAtoms[j]->getVel(vel); | |
694 | < | vel[whichDirection] -= COMvel[whichDirection]; |
695 | < | fixedZAtoms[j]->setVel(vel); |
694 | > | vel[whichDirection] -= COMvel[whichDirection]; |
695 | > | fixedZAtoms[j]->setVel(vel); |
696 | } | |
697 | ||
698 | < | zconsMols[i]->getCOMvel(COMvel); |
699 | < | //cout << "after resetting " << indexOfZConsMols[i] <<"'s vz is " << COMvel[whichDirection] << endl; |
698 | > | zconsMols[i]->getCOMvel(COMvel); |
699 | > | //cout << "after resetting " << indexOfZConsMols[i] <<"'s vz is " << COMvel[whichDirection] << endl; |
700 | } | |
701 | < | |
701 | > | |
702 | } | |
703 | ||
704 | < | //cout << "before resetting the COMVel of moving molecules is " << calcMovingMolsCOMVel() <<endl; |
704 | > | //cout << "before resetting the COMVel of moving molecules is " << calcMovingMolsCOMVel() <<endl; |
705 | ||
706 | + | zSysCOMVel = calcSysCOMVel(); |
707 | #ifdef IS_MPI | |
708 | < | if (worldRank == 0){ |
708 | > | if(worldRank == 0){ |
709 | #endif | |
710 | < | cout << "before resetting the COMVel of sytem is " << calcSysCOMVel() << endl; |
710 | > | // cout << "before resetting the COMVel of sytem is " << zSysCOMVel << endl; |
711 | #ifdef IS_MPI | |
712 | } | |
713 | #endif | |
714 | < | |
714 | > | |
715 | // calculate the vz of center of mass of unconstrained molecules and moving z-constrained molecules | |
716 | double MVzOfMovingMols_local; | |
717 | double MVzOfMovingMols; | |
# | Line 679 | Line 730 | template<typename T> void ZConstraint<T>::zeroOutVel() | |
730 | if (states[i] == zcsMoving){ | |
731 | zconsMols[i]->getCOMvel(COMvel); | |
732 | MVzOfMovingMols_local += massOfZConsMols[i] * COMvel[whichDirection]; | |
733 | < | totalMassOfMovingZMols_local += massOfZConsMols[i]; |
733 | > | totalMassOfMovingZMols_local += massOfZConsMols[i]; |
734 | } | |
735 | < | |
735 | > | |
736 | } | |
737 | ||
738 | #ifndef IS_MPI | |
# | Line 715 | Line 766 | template<typename T> void ZConstraint<T>::zeroOutVel() | |
766 | if (states[i] ==zcsMoving){ | |
767 | ||
768 | movingZAtoms = zconsMols[i]->getMyAtoms(); | |
769 | < | for(int j = 0; j < zconsMols[i]->getNAtoms(); j++){ |
769 | > | for(int j = 0; j < zconsMols[i]->getNAtoms(); j++){ |
770 | movingZAtoms[j]->getVel(vel); | |
771 | vel[whichDirection] -= vzOfMovingMols; | |
772 | < | movingZAtoms[j]->setVel(vel); |
773 | < | } |
774 | < | |
772 | > | movingZAtoms[j]->setVel(vel); |
773 | > | } |
774 | > | |
775 | } | |
776 | ||
777 | } | |
778 | ||
779 | + | |
780 | + | zSysCOMVel = calcSysCOMVel(); |
781 | #ifdef IS_MPI | |
782 | < | if (worldRank == 0){ |
782 | > | if(worldRank == 0){ |
783 | #endif | |
784 | < | cout << "after resetting the COMVel of moving molecules is " << calcSysCOMVel() <<endl; |
784 | > | // cout << "after resetting the COMVel of moving molecules is " << zSysCOMVel << endl; |
785 | #ifdef IS_MPI | |
786 | } | |
787 | #endif | |
788 | ||
789 | } | |
790 | ||
791 | + | /** |
792 | + | * |
793 | + | */ |
794 | + | |
795 | template<typename T> void ZConstraint<T>::doZconstraintForce(){ | |
796 | ||
797 | Atom** zconsAtoms; | |
# | Line 744 | Line 801 | template<typename T> void ZConstraint<T>::doZconstrain | |
801 | double COM[3]; | |
802 | double force[3]; | |
803 | ||
804 | < | |
748 | < | |
749 | < | //constrain the molecules which do not reach the specified positions |
804 | > | //constrain the molecules which do not reach the specified positions |
805 | ||
806 | //Zero Out the force of z-contrained molecules | |
807 | totalFZ_local = 0; | |
808 | ||
809 | //calculate the total z-contrained force of fixed z-contrained molecules | |
810 | ||
756 | – | #ifdef IS_MPI |
757 | – | if (worldRank == 0){ |
758 | – | #endif |
759 | – | cout << "Fixed Molecules" << endl; |
760 | – | #ifdef IS_MPI |
761 | – | } |
762 | – | #endif |
763 | – | |
811 | for(int i = 0; i < zconsMols.size(); i++){ | |
812 | < | |
812 | > | |
813 | if (states[i] == zcsFixed){ | |
814 | < | |
814 | > | |
815 | zconsMols[i]->getCOM(COM); | |
816 | zconsAtoms = zconsMols[i]->getMyAtoms(); | |
817 | ||
# | Line 772 | Line 819 | template<typename T> void ZConstraint<T>::doZconstrain | |
819 | for(int j =0; j < zconsMols[i]->getNAtoms(); j++) { | |
820 | zconsAtoms[j]->getFrc(force); | |
821 | fz[i] += force[whichDirection]; | |
822 | < | } |
822 | > | } |
823 | totalFZ_local += fz[i]; | |
824 | ||
825 | < | cout << "index: " << indexOfZConsMols[i] |
826 | < | <<"\tcurrent zpos: " << COM[whichDirection] |
827 | < | << "\tcurrent fz: " <<fz[i] << endl; |
825 | > | //cout << "Fixed Molecule\tindex: " << indexOfZConsMols[i] |
826 | > | // <<"\tcurrent zpos: " << COM[whichDirection] |
827 | > | // << "\tcurrent fz: " <<fz[i] << endl; |
828 | ||
829 | + | |
830 | } | |
831 | < | |
831 | > | |
832 | } | |
833 | ||
834 | //calculate total z-constraint force | |
# | Line 790 | Line 838 | template<typename T> void ZConstraint<T>::doZconstrain | |
838 | totalFZ = totalFZ_local; | |
839 | #endif | |
840 | ||
841 | < | |
841 | > | |
842 | // apply negative to fixed z-constrained molecues; | |
843 | force[0]= 0; | |
844 | force[1]= 0; | |
# | Line 799 | Line 847 | template<typename T> void ZConstraint<T>::doZconstrain | |
847 | for(int i = 0; i < zconsMols.size(); i++){ | |
848 | ||
849 | if (states[i] == zcsFixed){ | |
850 | < | |
850 | > | |
851 | int nAtomOfCurZConsMol = zconsMols[i]->getNAtoms(); | |
852 | zconsAtoms = zconsMols[i]->getMyAtoms(); | |
853 | ||
854 | for(int j =0; j < nAtomOfCurZConsMol; j++) { | |
855 | < | force[whichDirection] = -fz[i]/ nAtomOfCurZConsMol; |
856 | < | //force[whichDirection] = - forcePolicy->getZFOfFixedZMols(zconsMols[i], zconsAtoms[j], fz[i]); |
855 | > | //force[whichDirection] = -fz[i]/ nAtomOfCurZConsMol; |
856 | > | force[whichDirection] = - forcePolicy->getZFOfFixedZMols(zconsMols[i], zconsAtoms[j], fz[i]); |
857 | zconsAtoms[j]->addFrc(force); | |
858 | } | |
859 | < | |
859 | > | |
860 | } | |
861 | < | |
861 | > | |
862 | } | |
863 | ||
864 | < | //cout << "after zero out z-constraint force on fixed z-constraint molecuels " |
865 | < | // << "total force is " << calcTotalForce() << endl; |
864 | > | // cout << "after zero out z-constraint force on fixed z-constraint molecuels " |
865 | > | // << "total force is " << calcTotalForce() << endl; |
866 | ||
819 | – | //calculate the number of atoms of moving z-constrained molecules |
820 | – | int nMovingZAtoms_local; |
821 | – | int nMovingZAtoms; |
822 | – | |
823 | – | nMovingZAtoms_local = 0; |
824 | – | for(int i = 0; i < zconsMols.size(); i++) |
825 | – | if(states[i] == zcsMoving) |
826 | – | nMovingZAtoms_local += zconsMols[i]->getNAtoms(); |
827 | – | |
828 | – | #ifdef IS_MPI |
829 | – | MPI_Allreduce(&nMovingZAtoms_local, &nMovingZAtoms, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
830 | – | #else |
831 | – | nMovingZAtoms = nMovingZAtoms_local; |
832 | – | #endif |
833 | – | |
867 | force[0]= 0; | |
868 | force[1]= 0; | |
869 | force[2]= 0; | |
# | Line 841 | Line 874 | template<typename T> void ZConstraint<T>::doZconstrain | |
874 | Atom** unconsAtoms = unconsMols[i]->getMyAtoms(); | |
875 | ||
876 | for(int j = 0; j < unconsMols[i]->getNAtoms(); j++){ | |
877 | < | force[whichDirection] = totalFZ / (totNumOfUnconsAtoms + nMovingZAtoms); |
878 | < | //force[whichDirection] = forcePolicy->getZFOfMovingMols(unconsAtoms[j],totalFZ); |
877 | > | //force[whichDirection] = totalFZ / (totNumOfUnconsAtoms + nMovingZAtoms); |
878 | > | force[whichDirection] = forcePolicy->getZFOfMovingMols(unconsAtoms[j],totalFZ); |
879 | unconsAtoms[j]->addFrc(force); | |
880 | } | |
881 | ||
# | Line 851 | Line 884 | template<typename T> void ZConstraint<T>::doZconstrain | |
884 | //modify the forces of moving z-constrained molecules | |
885 | for(int i = 0; i < zconsMols.size(); i++) { | |
886 | if (states[i] == zcsMoving){ | |
887 | < | |
887 | > | |
888 | Atom** movingZAtoms = zconsMols[i]->getMyAtoms(); | |
889 | ||
890 | for(int j = 0; j < zconsMols[i]->getNAtoms(); j++){ | |
891 | < | force[whichDirection] = totalFZ / (totNumOfUnconsAtoms + nMovingZAtoms); |
892 | < | //force[whichDirection] = forcePolicy->getZFOfMovingMols(movingZAtoms[j],totalFZ); |
891 | > | //force[whichDirection] = totalFZ / (totNumOfUnconsAtoms + nMovingZAtoms); |
892 | > | force[whichDirection] = forcePolicy->getZFOfMovingMols(movingZAtoms[j],totalFZ); |
893 | movingZAtoms[j]->addFrc(force); | |
894 | } | |
895 | } | |
896 | } | |
897 | ||
898 | //cout << "after substracting z-constraint force from moving molecuels " | |
899 | < | // << "total force is " << calcTotalForce() << endl; |
899 | > | // << "total force is " << calcTotalForce() << endl; |
900 | > | |
901 | > | } |
902 | > | |
903 | > | /** |
904 | > | * |
905 | > | * |
906 | > | */ |
907 | > | |
908 | > | template<typename T> void ZConstraint<T>::doHarmonic(){ |
909 | > | double force[3]; |
910 | > | double harmonicU; |
911 | > | double harmonicF; |
912 | > | double COM[3]; |
913 | > | double diff; |
914 | > | double totalFZ_local; |
915 | > | double totalFZ; |
916 | > | |
917 | > | force[0] = 0; |
918 | > | force[1] = 0; |
919 | > | force[2] = 0; |
920 | > | |
921 | > | totalFZ_local = 0; |
922 | > | |
923 | > | for(int i = 0; i < zconsMols.size(); i++) { |
924 | > | |
925 | > | if (states[i] == zcsMoving){ |
926 | > | zconsMols[i]->getCOM(COM); |
927 | > | // cout << "Moving Molecule\tindex: " << indexOfZConsMols[i] |
928 | > | // << "\tcurrent zpos: " << COM[whichDirection] << endl; |
929 | > | |
930 | > | diff = COM[whichDirection] -zPos[i]; |
931 | > | |
932 | > | harmonicU = 0.5 * kz[i] * diff * diff; |
933 | > | info->lrPot += harmonicU; |
934 | > | |
935 | > | harmonicF = - kz[i] * diff; |
936 | > | totalFZ_local += harmonicF; |
937 | > | |
938 | > | //adjust force |
939 | > | |
940 | > | Atom** movingZAtoms = zconsMols[i]->getMyAtoms(); |
941 | > | |
942 | > | for(int j = 0; j < zconsMols[i]->getNAtoms(); j++){ |
943 | > | //force[whichDirection] = harmonicF / zconsMols[i]->getNAtoms(); |
944 | > | force[whichDirection] = forcePolicy->getHFOfFixedZMols(zconsMols[i], movingZAtoms[j], harmonicF); |
945 | > | movingZAtoms[j]->addFrc(force); |
946 | > | } |
947 | > | } |
948 | > | |
949 | > | } |
950 | > | |
951 | > | #ifndef IS_MPI |
952 | > | totalFZ = totalFZ_local; |
953 | > | #else |
954 | > | MPI_Allreduce(&totalFZ_local, &totalFZ, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
955 | > | #endif |
956 | > | |
957 | > | force[0]= 0; |
958 | > | force[1]= 0; |
959 | > | force[2]= 0; |
960 | > | |
961 | > | //modify the forces of unconstrained molecules |
962 | > | for(int i = 0; i < unconsMols.size(); i++){ |
963 | > | |
964 | > | Atom** unconsAtoms = unconsMols[i]->getMyAtoms(); |
965 | > | |
966 | > | for(int j = 0; j < unconsMols[i]->getNAtoms(); j++){ |
967 | > | //force[whichDirection] = - totalFZ /totNumOfUnconsAtoms; |
968 | > | force[whichDirection] = - forcePolicy->getHFOfUnconsMols(unconsAtoms[j], totalFZ); |
969 | > | unconsAtoms[j]->addFrc(force); |
970 | > | } |
971 | > | } |
972 | ||
973 | } | |
974 | ||
975 | + | /** |
976 | + | * |
977 | + | */ |
978 | + | |
979 | template<typename T> bool ZConstraint<T>::checkZConsState(){ | |
980 | double COM[3]; | |
981 | double diff; | |
982 | ||
983 | int changed_local; | |
984 | int changed; | |
985 | < | |
985 | > | |
986 | changed_local = 0; | |
987 | ||
988 | for(int i =0; i < zconsMols.size(); i++){ | |
# | Line 882 | Line 991 | template<typename T> bool ZConstraint<T>::checkZConsSt | |
991 | diff = fabs(COM[whichDirection] - zPos[i]); | |
992 | if ( diff <= zconsTol && states[i] == zcsMoving){ | |
993 | states[i] = zcsFixed; | |
994 | < | changed_local = 1; |
994 | > | changed_local = 1; |
995 | } | |
996 | else if ( diff > zconsTol && states[i] == zcsFixed){ | |
997 | states[i] = zcsMoving; | |
998 | < | changed_local = 1; |
998 | > | changed_local = 1; |
999 | } | |
1000 | ||
1001 | } | |
# | Line 897 | Line 1006 | template<typename T> bool ZConstraint<T>::checkZConsSt | |
1006 | MPI_Allreduce(&changed_local, &changed, 1, MPI_INT,MPI_SUM, MPI_COMM_WORLD); | |
1007 | #endif | |
1008 | ||
1009 | < | return changed > 0 ? true : false; |
1009 | > | return (changed > 0); |
1010 | > | |
1011 | } | |
1012 | ||
1013 | template<typename T> bool ZConstraint<T>::haveFixedZMols(){ | |
# | Line 910 | Line 1020 | template<typename T> bool ZConstraint<T>::haveFixedZMo | |
1020 | for(int i = 0; i < zconsMols.size(); i++) | |
1021 | if (states[i] == zcsFixed){ | |
1022 | havingFixed_local = 1; | |
1023 | < | break; |
1023 | > | break; |
1024 | } | |
1025 | ||
1026 | #ifndef IS_MPI | |
# | Line 919 | Line 1029 | template<typename T> bool ZConstraint<T>::haveFixedZMo | |
1029 | MPI_Allreduce(&havingFixed_local, &havingFixed, 1, MPI_INT,MPI_SUM, MPI_COMM_WORLD); | |
1030 | #endif | |
1031 | ||
1032 | < | return havingFixed > 0 ? true : false; |
1032 | > | return (havingFixed > 0); |
1033 | } | |
1034 | ||
1035 | ||
# | Line 936 | Line 1046 | template<typename T> bool ZConstraint<T>::haveMovingZM | |
1046 | for(int i = 0; i < zconsMols.size(); i++) | |
1047 | if (states[i] == zcsMoving){ | |
1048 | havingMoving_local = 1; | |
1049 | < | break; |
1049 | > | break; |
1050 | } | |
1051 | ||
1052 | #ifndef IS_MPI | |
# | Line 945 | Line 1055 | template<typename T> bool ZConstraint<T>::haveMovingZM | |
1055 | MPI_Allreduce(&havingMoving_local, &havingMoving, 1, MPI_INT,MPI_SUM, MPI_COMM_WORLD); | |
1056 | #endif | |
1057 | ||
1058 | < | return havingMoving > 0 ? true : false; |
1058 | > | return (havingMoving > 0); |
1059 | ||
1060 | } | |
1061 | ||
1062 | /** | |
1063 | < | * |
1064 | < | * |
955 | < | */ |
956 | < | |
957 | < | template<typename T> void ZConstraint<T>::doHarmonic(){ |
958 | < | double force[3]; |
959 | < | double harmonicU; |
960 | < | double harmonicF; |
961 | < | double COM[3]; |
962 | < | double diff; |
963 | < | double totalFZ_local; |
964 | < | double totalFZ; |
965 | < | |
966 | < | force[0] = 0; |
967 | < | force[1] = 0; |
968 | < | force[2] = 0; |
969 | < | |
970 | < | totalFZ_local = 0; |
971 | < | |
972 | < | #ifdef IS_MPI |
973 | < | if (worldRank == 0){ |
974 | < | #endif |
975 | < | cout << "Moving Molecules" << endl; |
976 | < | #ifdef IS_MPI |
977 | < | } |
978 | < | #endif |
979 | < | |
980 | < | |
981 | < | for(int i = 0; i < zconsMols.size(); i++) { |
982 | < | |
983 | < | if (states[i] == zcsMoving){ |
984 | < | zconsMols[i]->getCOM(COM); |
985 | < | cout << "index: " << indexOfZConsMols[i] <<"\tcurrent zpos: " << COM[whichDirection] << endl; |
986 | < | |
987 | < | diff = COM[whichDirection] -zPos[i]; |
988 | < | |
989 | < | harmonicU = 0.5 * kz[i] * diff * diff; |
990 | < | info->lrPot += harmonicU; |
991 | < | |
992 | < | harmonicF = - kz[i] * diff; |
993 | < | totalFZ_local += harmonicF; |
994 | < | |
995 | < | //adjust force |
996 | < | |
997 | < | Atom** movingZAtoms = zconsMols[i]->getMyAtoms(); |
998 | < | |
999 | < | for(int j = 0; j < zconsMols[i]->getNAtoms(); j++){ |
1000 | < | force[whichDirection] = harmonicF / zconsMols[i]->getNAtoms(); |
1001 | < | //force[whichDirection] = forcePolicy->getHFOfFixedZMols(zconsMols[i], movingZAtoms[j], harmonicF); |
1002 | < | movingZAtoms[j]->addFrc(force); |
1003 | < | } |
1004 | < | } |
1063 | > | * |
1064 | > | */ |
1065 | ||
1006 | – | } |
1007 | – | |
1008 | – | #ifndef IS_MPI |
1009 | – | totalFZ = totalFZ_local; |
1010 | – | #else |
1011 | – | MPI_Allreduce(&totalFZ_local, &totalFZ, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
1012 | – | #endif |
1013 | – | |
1014 | – | force[0]= 0; |
1015 | – | force[1]= 0; |
1016 | – | force[2]= 0; |
1017 | – | |
1018 | – | //modify the forces of unconstrained molecules |
1019 | – | for(int i = 0; i < unconsMols.size(); i++){ |
1020 | – | |
1021 | – | Atom** unconsAtoms = unconsMols[i]->getMyAtoms(); |
1022 | – | |
1023 | – | for(int j = 0; j < unconsMols[i]->getNAtoms(); j++){ |
1024 | – | force[whichDirection] = - totalFZ /totNumOfUnconsAtoms; |
1025 | – | //force[whichDirection] = - forcePolicy->getHFOfUnconsMols(unconsAtoms[j], totalFZ); |
1026 | – | unconsAtoms[j]->addFrc(force); |
1027 | – | } |
1028 | – | } |
1029 | – | |
1030 | – | } |
1031 | – | |
1066 | template<typename T> double ZConstraint<T>::calcMovingMolsCOMVel() | |
1067 | { | |
1068 | double MVzOfMovingMols_local; | |
# | Line 1050 | Line 1084 | template<typename T> double ZConstraint<T>::calcMoving | |
1084 | if (states[i] == zcsMoving){ | |
1085 | zconsMols[i]->getCOMvel(COMvel); | |
1086 | MVzOfMovingMols_local += massOfZConsMols[i] * COMvel[whichDirection]; | |
1087 | < | totalMassOfMovingZMols_local += massOfZConsMols[i]; |
1087 | > | totalMassOfMovingZMols_local += massOfZConsMols[i]; |
1088 | } | |
1089 | < | |
1089 | > | |
1090 | } | |
1091 | ||
1092 | #ifndef IS_MPI | |
# | Line 1069 | Line 1103 | template<typename T> double ZConstraint<T>::calcMoving | |
1103 | return vzOfMovingMols; | |
1104 | } | |
1105 | ||
1106 | + | /** |
1107 | + | * |
1108 | + | */ |
1109 | ||
1110 | template<typename T> double ZConstraint<T>::calcSysCOMVel() | |
1111 | { | |
# | Line 1083 | Line 1120 | template<typename T> double ZConstraint<T>::calcSysCOM | |
1120 | ||
1121 | for(int i =0 ; i < nMols; i++){ | |
1122 | molecules[i].getCOMvel(COMvel); | |
1123 | < | tempMVz_local += molecules[i].getTotalMass()*COMvel[whichDirection]; |
1123 | > | tempMVz_local += molecules[i].getTotalMass()*COMvel[whichDirection]; |
1124 | } | |
1125 | ||
1126 | massOfZCons_local = 0; | |
1127 | < | |
1127 | > | |
1128 | for(int i = 0; i < massOfZConsMols.size(); i++){ | |
1129 | massOfZCons_local += massOfZConsMols[i]; | |
1130 | } | |
# | Line 1102 | Line 1139 | template<typename T> double ZConstraint<T>::calcSysCOM | |
1139 | return tempMVz /(totalMassOfUncons + massOfZCons); | |
1140 | } | |
1141 | ||
1142 | + | /** |
1143 | + | * |
1144 | + | */ |
1145 | + | |
1146 | template<typename T> double ZConstraint<T>::calcTotalForce(){ | |
1147 | ||
1148 | double force[3]; | |
# | Line 1133 | Line 1174 | template<typename T> void ZConstraint<T>::PolicyByNumb | |
1174 | //calculate the number of atoms of moving z-constrained molecules | |
1175 | int nMovingZAtoms_local; | |
1176 | int nMovingZAtoms; | |
1177 | < | |
1177 | > | |
1178 | nMovingZAtoms_local = 0; | |
1179 | for(int i = 0; i < (zconsIntegrator->zconsMols).size(); i++) | |
1180 | if((zconsIntegrator->states)[i] == (zconsIntegrator->zcsMoving)) | |
1181 | < | nMovingZAtoms_local += (zconsIntegrator->zconsMols)[i]->getNAtoms(); |
1181 | > | nMovingZAtoms_local += (zconsIntegrator->zconsMols)[i]->getNAtoms(); |
1182 | ||
1183 | #ifdef IS_MPI | |
1184 | MPI_Allreduce(&nMovingZAtoms_local, &nMovingZAtoms, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD); | |
# | Line 1145 | Line 1186 | template<typename T> void ZConstraint<T>::PolicyByNumb | |
1186 | nMovingZAtoms = nMovingZAtoms_local; | |
1187 | #endif | |
1188 | totNumOfMovingAtoms = nMovingZAtoms + zconsIntegrator->totNumOfUnconsAtoms; | |
1189 | + | |
1190 | + | #ifdef IS_MPI |
1191 | + | if(worldRank == 0){ |
1192 | + | #endif |
1193 | + | // std::cerr << "\n" |
1194 | + | // << "*******************************************\n" |
1195 | + | // << " fiished Policy by numbr()\n" |
1196 | + | // << "*******************************************\n" |
1197 | + | // << "\n"; |
1198 | + | #ifdef IS_MPI |
1199 | + | } |
1200 | + | #endif |
1201 | } | |
1202 | ||
1203 | < | template<typename T> double ZConstraint<T>::PolicyByNumber::getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce){ |
1203 | > | template<typename T>double ZConstraint<T>::PolicyByNumber::getZFOfFixedZMols(Molecule* mol, Atom* atom, double totalForce){ |
1204 | return totalForce / mol->getNAtoms(); | |
1205 | } | |
1206 | ||
# | Line 1171 | Line 1224 | template<typename T> void ZConstraint<T>::PolicyByMass | |
1224 | //calculate the number of atoms of moving z-constrained molecules | |
1225 | double massOfMovingZAtoms_local; | |
1226 | double massOfMovingZAtoms; | |
1227 | < | |
1227 | > | |
1228 | massOfMovingZAtoms_local = 0; | |
1229 | for(int i = 0; i < (zconsIntegrator->zconsMols).size(); i++) | |
1230 | if((zconsIntegrator->states)[i] == (zconsIntegrator->zcsMoving)) | |
1231 | < | massOfMovingZAtoms_local += (zconsIntegrator->zconsMols)[i]->getTotalMass(); |
1231 | > | massOfMovingZAtoms_local += (zconsIntegrator->zconsMols)[i]->getTotalMass(); |
1232 | ||
1233 | #ifdef IS_MPI | |
1234 | MPI_Allreduce(&massOfMovingZAtoms_local, &massOfMovingZAtoms, 1, MPI_DOUBLE,MPI_SUM, MPI_COMM_WORLD); |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |