[ViewVC] Diff of: group/trunk/OOPSE/libmdtools/Rattle.cpp

Comparing trunk/OOPSE/libmdtools/Rattle.cpp (file contents):
Revision 1232 by tim, Thu Jun 3 21:51:55 2004 UTC vs.
Revision 1254 by tim, Wed Jun 9 16:16:33 2004 UTC

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

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Comparing trunk/OOPSE/libmdtools/Rattle.cpp (file contents): Revision 1232 by tim, Thu Jun 3 21:51:55 2004 UTC vs. Revision 1254 by tim, Wed Jun 9 16:16:33 2004 UTC

Diff Legend

Comparing trunk/OOPSE/libmdtools/Rattle.cpp (file contents):
Revision 1232 by tim, Thu Jun 3 21:51:55 2004 UTC vs.
Revision 1254 by tim, Wed Jun 9 16:16:33 2004 UTC