--- trunk/src/utils/MoLocator.cpp 2005/12/02 15:38:03 770 +++ trunk/src/utils/MoLocator.cpp 2006/10/10 02:44:13 1062 @@ -58,6 +58,7 @@ namespace oopse { } void MoLocator::placeMol( const Vector3d& offset, const Vector3d& ort, Molecule* mol){ + Vector3d newCoor; Vector3d curRefCoor; RotMat3x3d rotMat = latVec2RotMat(ort); @@ -78,8 +79,8 @@ namespace oopse { newCoor = rotMat * refCoords[i]; newCoor += offset; - - integrableObject->setPos( newCoor); + + integrableObject->setPos(newCoor); integrableObject->setVel(V3Zero); if(integrableObject->isDirectional()){ @@ -94,13 +95,13 @@ namespace oopse { RigidBodyStamp* rbStamp; int nAtoms; int nRigidBodies; - std::vector mass; + std::vector mass; Vector3d coor; Vector3d refMolCom; int nAtomsInRb; - double totMassInRb; - double currAtomMass; - double molMass; + RealType totMassInRb; + RealType currAtomMass; + RealType molMass; nAtoms= myStamp->getNAtoms(); nRigidBodies = myStamp->getNRigidBodies(); @@ -182,8 +183,8 @@ namespace oopse { refCoords[i] -= refMolCom; } - double getAtomMass(const std::string& at, ForceField* myFF) { - double mass; + RealType getAtomMass(const std::string& at, ForceField* myFF) { + RealType mass; AtomType* atomType= myFF->getAtomType(at); if (atomType != NULL) { mass = atomType->getMass(); @@ -194,9 +195,9 @@ namespace oopse { return mass; } - double getMolMass(MoleculeStamp *molStamp, ForceField *myFF) { + RealType getMolMass(MoleculeStamp *molStamp, ForceField *myFF) { int nAtoms; - double totMass = 0; + RealType totMass = 0; nAtoms = molStamp->getNAtoms(); for(size_t i = 0; i < nAtoms; i++) { @@ -207,9 +208,9 @@ namespace oopse { } RotMat3x3d latVec2RotMat(const Vector3d& lv){ - double theta =acos(lv[2]); - double phi = atan2(lv[1], lv[0]); - double psi = 0; + RealType theta =acos(lv[2]); + RealType phi = atan2(lv[1], lv[0]); + RealType psi = 0; return RotMat3x3d(phi, theta, psi);