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#include "Rattle.hpp" |
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#include <cmath> |
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#include "SimInfo.hpp" |
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#include "MatVec3.h" |
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//////////////////////////////////////////////////////////////////////////////// |
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//Implementation of DCShakeFunctor |
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//////////////////////////////////////////////////////////////////////////////// |
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int DCRattleAFunctor::operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2){ |
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double posA[3]; |
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double posB[3]; |
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double oldPosA[3]; |
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double oldPosB[3]; |
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double velA[3]; |
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double velB[3]; |
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double pab[3]; |
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double rab[3]; |
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double rma, rmb; |
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double dx, dy, dz; |
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double rpab; |
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double rabsq, pabsq, rpabsq; |
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double diffsq; |
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double gab; |
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double dt; |
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|
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dt = info->dt; |
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|
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consAtom1->getPos(posA); |
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consAtom2->getPos(posB); |
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|
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|
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pab[0] = posA[0] - posB[0]; |
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pab[1] = posA[1] - posB[1]; |
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pab[2] = posA[2] - posB[2]; |
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|
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//periodic boundary condition |
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|
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info->wrapVector(pab); |
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|
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pabsq = pab[0] * pab[0] + pab[1] * pab[1] + pab[2] * pab[2]; |
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|
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rabsq = curPair->getBondLength2(); |
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diffsq = rabsq - pabsq; |
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|
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// the original rattle code from alan tidesley |
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if (fabs(diffsq) > (consTolerance * rabsq * 2)){ |
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|
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consAtom1->getOldPos(oldPosA); |
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consAtom2->getOldPos(oldPosB); |
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|
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rab[0] = oldPosA[0] - oldPosB[0]; |
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rab[1] = oldPosA[1] - oldPosB[1]; |
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rab[2] = oldPosA[2] - oldPosB[2]; |
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|
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info->wrapVector(rab); |
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|
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rpab = rab[0] * pab[0] + rab[1] * pab[1] + rab[2] * pab[2]; |
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|
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rpabsq = rpab * rpab; |
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|
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|
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if (rpabsq < (rabsq * -diffsq)){ |
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return consFail; |
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} |
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|
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rma = 1.0 / consAtom1->getMass(); |
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rmb = 1.0 / consAtom2->getMass(); |
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|
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gab = diffsq / (2.0 * (rma + rmb) * rpab); |
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|
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dx = rab[0] * gab; |
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dy = rab[1] * gab; |
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dz = rab[2] * gab; |
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|
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//set atom1's position |
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posA[0] += rma * dx; |
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posA[1] += rma * dy; |
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posA[2] += rma * dz; |
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consAtom1->setPos(posA); |
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|
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//set atom2's position |
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posB[0] -= rmb * dx; |
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posB[1] -= rmb * dy; |
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posB[2] -= rmb * dz; |
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consAtom2->setPos(posB); |
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|
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dx = dx / dt; |
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dy = dy / dt; |
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dz = dz / dt; |
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|
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//set atom1's velocity |
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consAtom1->getVel(velA); |
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velA[0] += rma * dx; |
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velA[1] += rma * dy; |
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velA[2] += rma * dz; |
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consAtom1->setVel(velA); |
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|
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//set atom2's velocity |
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consAtom2->getVel(velB); |
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velB[0] -= rmb * dx; |
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velB[1] -= rmb * dy; |
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velB[2] -= rmb * dz; |
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consAtom2->setVel(velB); |
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|
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return consSuccess; |
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} |
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else |
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return consAlready; |
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|
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} |
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|
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|
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int DCRattleAFunctor::operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB){ |
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return consElemHandlerFail; |
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} |
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|
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int DCRattleAFunctor::operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2){ |
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//calculate lamda |
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|
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//integrate |
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|
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// |
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return consElemHandlerFail; |
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} |
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//////////////////////////////////////////////////////////////////////////////// |
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//Implementation of JCShakeFunctor |
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//////////////////////////////////////////////////////////////////////////////// |
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int JCRattleAFunctor::operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2){ |
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return consElemHandlerFail; |
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} |
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|
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int JCRattleAFunctor::operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB){ |
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return consElemHandlerFail; |
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|
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} |
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|
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int JCRattleAFunctor::operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2){ |
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//calculate lamda, |
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//integrate |
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// |
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return consElemHandlerFail; |
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} |
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|
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|
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//////////////////////////////////////////////////////////////////////////////// |
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//Implementation of DCRattleBFunctor |
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//////////////////////////////////////////////////////////////////////////////// |
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int DCRattleBFunctor::operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2){ |
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double posA[3], posB[3]; |
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double velA[3], velB[3]; |
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double vxab, vyab, vzab; |
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double rab[3]; |
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double rma, rmb; |
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double dx, dy, dz; |
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double rvab; |
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double gab; |
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|
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consAtom1->getVel(velA); |
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consAtom2->getVel(velB); |
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|
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vxab = velA[0] - velB[0]; |
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vyab = velA[1] - velB[1]; |
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vzab = velA[2] - velB[2]; |
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|
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consAtom1->getPos(posA); |
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consAtom2->getPos(posB); |
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|
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rab[0] = posA[0] - posB[0]; |
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rab[1] = posA[1] - posB[1]; |
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rab[2] = posA[2] - posB[2]; |
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|
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info->wrapVector(rab); |
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|
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rma = 1.0 / consAtom1->getMass(); |
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rmb = 1.0 / consAtom2->getMass(); |
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|
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rvab = rab[0] * vxab + rab[1] * vyab + rab[2] * vzab; |
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|
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gab = -rvab / ((rma + rmb) * curPair->getBondLength2()); |
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|
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if (fabs(gab) > consTolerance){ |
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dx = rab[0] * gab; |
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dy = rab[1] * gab; |
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dz = rab[2] * gab; |
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|
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velA[0] += rma * dx; |
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velA[1] += rma * dy; |
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velA[2] += rma * dz; |
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|
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consAtom1->setVel(velA); |
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|
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velB[0] -= rmb * dx; |
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velB[1] -= rmb * dy; |
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velB[2] -= rmb * dz; |
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|
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consAtom2->setVel(velB); |
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return consSuccess; |
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} |
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else |
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return consAlready; |
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|
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} |
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|
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|
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|
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int DCRattleBFunctor::operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB){ |
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return consElemHandlerFail; |
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} |
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|
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int DCRattleBFunctor::operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2){ |
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return consElemHandlerFail; |
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} |
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|
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//////////////////////////////////////////////////////////////////////////////// |
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//Implementation of JCRattleBFunctor |
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//////////////////////////////////////////////////////////////////////////////// |
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int JCRattleBFunctor::operator()(ConstraintAtom* consAtom1, ConstraintAtom* consAtom2){ |
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return consElemHandlerFail; |
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} |
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|
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|
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|
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int JCRattleBFunctor::operator()(ConstraintAtom* consAtom,ConstraintRigidBody* consRB){ |
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return consElemHandlerFail; |
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} |
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|
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int JCRattleBFunctor::operator()(ConstraintRigidBody* consRB1, ConstraintRigidBody* consRB2){ |
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return consElemHandlerFail; |
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} |
