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#include <cstdlib> |
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#include <stdlib.h> |
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#include "Molecule.hpp" |
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myBonds = NULL; |
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myBends = NULL; |
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myTorsions = NULL; |
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} |
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Molecule::~Molecule( void ){ |
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int i; |
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CutoffGroup* cg; |
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vector<CutoffGroup*>::iterator iter; |
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if( myAtoms != NULL ){ |
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for(i=0; i<nAtoms; i++) if(myAtoms[i] != NULL ) delete myAtoms[i]; |
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delete[] myTorsions; |
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} |
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if( myExcludes != NULL ){ |
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for(i=0; i<nExcludes; i++) if(myExcludes[i] != NULL ) delete myExcludes[i]; |
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delete[] myExcludes; |
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} |
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for(cg = beginCutoffGroup(iter); cg != NULL; cg = nextCutoffGroup(iter)) |
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delete cg; |
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myCutoffGroups.clear(); |
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} |
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void Molecule::initialize( molInit &theInit ){ |
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CutoffGroup* curCutoffGroup; |
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vector<CutoffGroup*>::iterator iterCutoff; |
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Atom* cutoffAtom; |
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vector<Atom*>::iterator iterAtom; |
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int atomIndex; |
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GenericData* gdata; |
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ConsRbData* rbData; |
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RigidBody* oldRb; |
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|
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nAtoms = theInit.nAtoms; |
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nMembers = nAtoms; |
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nBonds = theInit.nBonds; |
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nBends = theInit.nBends; |
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nTorsions = theInit.nTorsions; |
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nExcludes = theInit.nExcludes; |
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nRigidBodies = theInit.nRigidBodies; |
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nOriented = theInit.nOriented; |
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myAtoms = theInit.myAtoms; |
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myBonds = theInit.myBonds; |
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myBends = theInit.myBends; |
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myTorsions = theInit.myTorsions; |
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myExcludes = theInit.myExcludes; |
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myRigidBodies = theInit.myRigidBodies; |
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myIntegrableObjects = theInit.myIntegrableObjects; |
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for (int i = 0; i < myRigidBodies.size(); i++){ |
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myRigidBodies[i]->calcRefCoords(); |
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//just a quick hack |
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gdata = myRigidBodies[i]->getProperty("OldState"); |
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if(gdata != NULL){ |
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rbData = dynamic_cast<ConsRbData*>(gdata); |
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if(rbData ==NULL) |
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cerr << "dynamic_cast to ConsRbData Error in Molecule::initialize()" << endl; |
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else{ |
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oldRb = rbData->getData(); |
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oldRb->calcRefCoords(); |
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} |
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}//end if(gata != NULL) |
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}//end for(int i = 0; i < myRigidBodies.size(); i++) |
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myCutoffGroups = theInit.myCutoffGroups; |
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nCutoffGroups = myCutoffGroups.size(); |
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myConstraintPairs = theInit.myConstraintPairs; |
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} |
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void Molecule::calcForces( void ){ |
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int i; |
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double com[3]; |
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for(i=0; i<myRigidBodies.size(); i++) { |
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myRigidBodies[i]->updateAtoms(); |
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} |
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//calculate the center of mass of the molecule |
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//getCOM(com); |
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//for(int i = 0; i < nAtoms; i ++) |
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// myAtoms[i]->setRc(com); |
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for(i=0; i<nBonds; i++){ |
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myBonds[i]->calc_forces(); |
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} |
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for(i=0; i<nTorsions; i++){ |
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myTorsions[i]->calc_forces(); |
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} |
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// Rigid Body forces and torques are done after the fortran force loop |
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} |
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int i; |
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double myPot = 0.0; |
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for(i=0; i<myRigidBodies.size(); i++) { |
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myRigidBodies[i]->updateAtoms(); |
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} |
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for(i=0; i<nBonds; i++){ |
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myPot += myBonds[i]->get_potential(); |
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for(i=0; i<nTorsions; i++){ |
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myTorsions[i]->printMe(); |
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} |
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} |
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void Molecule::moveCOM(double delta[3]){ |
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double x, y, z; |
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int i; |
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double aPos[3]; |
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int i, j; |
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for(i=0; i<nAtoms; i++) { |
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if(myAtoms[i] != NULL ) { |
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for(i=0; i<myIntegrableObjects.size(); i++) { |
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if(myIntegrableObjects[i] != NULL ) { |
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myIntegrableObjects[i]->getPos( aPos ); |
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for (j=0; j< 3; j++) |
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aPos[j] += delta[j]; |
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x = myAtoms[i]->getX() + delta[0]; |
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y = myAtoms[i]->getY() + delta[1]; |
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z = myAtoms[i]->getZ() + delta[2]; |
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myIntegrableObjects[i]->setPos( aPos ); |
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} |
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} |
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myAtoms[i]->setX(x); |
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myAtoms[i]->setY(y); |
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myAtoms[i]->setZ(z); |
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for(i=0; i<myRigidBodies.size(); i++) { |
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myRigidBodies[i]->getPos( aPos ); |
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for (j=0; j< 3; j++) |
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aPos[j] += delta[j]; |
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myRigidBodies[i]->setPos( aPos ); |
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} |
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} |
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void Molecule::atoms2rigidBodies( void ) { |
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int i; |
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for (i = 0; i < myRigidBodies.size(); i++) { |
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myRigidBodies[i]->calcForcesAndTorques(); |
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} |
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} |
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void Molecule::getCOM( double COM[3] ) { |
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double mass, mtot; |
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int i; |
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double aPos[3]; |
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int i, j; |
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COM[0] = 0.0; |
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COM[1] = 0.0; |
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COM[2] = 0.0; |
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for (j=0; j<3; j++) |
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COM[j] = 0.0; |
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mtot = 0.0; |
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for (i=0; i < nAtoms; i++) { |
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if (myAtoms[i] != NULL) { |
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for (i=0; i < myIntegrableObjects.size(); i++) { |
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if (myIntegrableObjects[i] != NULL) { |
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mass = myAtoms[i]->getMass(); |
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mass = myIntegrableObjects[i]->getMass(); |
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mtot += mass; |
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COM[0] += myAtoms[i]->getX() * mass; |
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COM[1] += myAtoms[i]->getY() * mass; |
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COM[2] += myAtoms[i]->getZ() * mass; |
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myIntegrableObjects[i]->getPos( aPos ); |
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for( j = 0; j < 3; j++) |
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COM[j] += aPos[j] * mass; |
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} |
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} |
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COM[0] /= mtot; |
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COM[1] /= mtot; |
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COM[2] /= mtot; |
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for (j = 0; j < 3; j++) |
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COM[j] /= mtot; |
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} |
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double Molecule::getCOMvel( double COMvel[3] ) { |
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double mass, mtot; |
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int i; |
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double aVel[3]; |
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int i, j; |
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COMvel[0] = 0.0; |
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COMvel[1] = 0.0; |
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COMvel[2] = 0.0; |
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for (j=0; j<3; j++) |
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COMvel[j] = 0.0; |
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mtot = 0.0; |
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for (i=0; i < nAtoms; i++) { |
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if (myAtoms[i] != NULL) { |
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mass = myAtoms[i]->getMass(); |
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for (i=0; i < myIntegrableObjects.size(); i++) { |
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if (myIntegrableObjects[i] != NULL) { |
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mass = myIntegrableObjects[i]->getMass(); |
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mtot += mass; |
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COMvel[0] += myAtoms[i]->get_vx() * mass; |
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COMvel[1] += myAtoms[i]->get_vy() * mass; |
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COMvel[2] += myAtoms[i]->get_vz() * mass; |
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myIntegrableObjects[i]->getVel(aVel); |
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for (j=0; j<3; j++) |
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COMvel[j] += aVel[j]*mass; |
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} |
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} |
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COMvel[0] /= mtot; |
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COMvel[1] /= mtot; |
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COMvel[2] /= mtot; |
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for (j=0; j<3; j++) |
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COMvel[j] /= mtot; |
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return mtot; |
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} |
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void Molecule::atomicRollCall(int* molMembership) { |
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int i, which; |
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double Molecule::getTotalMass() |
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{ |
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for (i=0; i < nAtoms; i++) { |
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if (myAtoms[i] != NULL) { |
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which = myAtoms[i]->getIndex(); |
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molMembership[which] = myIndex; |
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} |
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double totalMass; |
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totalMass = 0; |
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for(int i =0; i < myIntegrableObjects.size(); i++){ |
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totalMass += myIntegrableObjects[i]->getMass(); |
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} |
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return totalMass; |
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} |
