--- trunk/src/utils/MoLocator.cpp 2005/04/14 21:20:36 501 +++ trunk/src/utils/MoLocator.cpp 2005/12/02 15:38:03 770 @@ -1,4 +1,4 @@ - /* +/* * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved. * * The University of Notre Dame grants you ("Licensee") a @@ -107,15 +107,15 @@ namespace oopse { for(size_t i=0; igetAtom(i); + currAtomStamp = myStamp->getAtomStamp(i); if( !currAtomStamp->havePosition() ){ sprintf( painCave.errMsg, "MoLocator error.\n" " Component %s, atom %s does not have a position specified.\n" " This means MoLocator cannot initalize it's position.\n", - myStamp->getID(), - currAtomStamp->getType() ); + myStamp->getName().c_str(), + currAtomStamp->getType().c_str()); painCave.isFatal = 1; simError(); @@ -138,7 +138,7 @@ namespace oopse { for(int i = 0; i < nRigidBodies; i++){ - rbStamp = myStamp->getRigidBody(i); + rbStamp = myStamp->getRigidBodyStamp(i); nAtomsInRb = rbStamp->getNMembers(); coor.x() = 0.0; @@ -148,7 +148,7 @@ namespace oopse { for(int j = 0; j < nAtomsInRb; j++){ - currAtomStamp = myStamp->getAtom(rbStamp->getMember(j)); + currAtomStamp = myStamp->getAtomStamp(rbStamp->getMemberAt(j)); currAtomMass = getAtomMass(currAtomStamp->getType(), myFF); totMassInRb += currAtomMass; @@ -178,8 +178,8 @@ namespace oopse { //move the reference center of mass to (0,0,0) and adjust the reference coordinate //of the integrabel objects - for(int i = 0; i < nIntegrableObjects; i++) - refCoords[i] -= refMolCom; + for(int i = 0; i < nIntegrableObjects; i++) + refCoords[i] -= refMolCom; } double getAtomMass(const std::string& at, ForceField* myFF) { @@ -200,7 +200,7 @@ namespace oopse { nAtoms = molStamp->getNAtoms(); for(size_t i = 0; i < nAtoms; i++) { - AtomStamp *currAtomStamp = molStamp->getAtom(i); + AtomStamp *currAtomStamp = molStamp->getAtomStamp(i); totMass += getAtomMass(currAtomStamp->getType(), myFF); } return totMass;