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root/OpenMD/trunk/src/utils/MoLocator.hpp
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Comparing trunk/src/utils/MoLocator.hpp (file contents):
Revision 483 by gezelter, Tue Apr 12 21:28:07 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 1 | Line 1
1 < /*
1 > /*
2   * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3   *
4   * The University of Notre Dame grants you ("Licensee") a
# Line 53 | Line 53 | namespace oopse {
53   #include "math/Vector3.hpp"
54   #include "UseTheForce/ForceField.hpp"
55   namespace oopse {
56 < //convert lattice vector to rotation matrix
57 < double getAtomMass(const std::string& at, ForceField* myFF);
58 < double getMolMass(MoleculeStamp *molStamp, ForceField *myFF);
59 < RotMat3x3d latVec2RotMat(const Vector3d& lv);
60 < class MoLocator{
61 <    public:
62 <        MoLocator( MoleculeStamp* theStamp, ForceField* theFF);
63 <        void placeMol( const Vector3d& offset, const Vector3d& ort, Molecule* mol);
64 <    private:
65 <        void calcRef( void );
66 <        MoleculeStamp* myStamp;
56 >  //convert lattice vector to rotation matrix
57 >  RealType getAtomMass(const std::string& at, ForceField* myFF);
58 >  RealType getMolMass(MoleculeStamp *molStamp, ForceField *myFF);
59 >  RotMat3x3d latVec2RotMat(const Vector3d& lv);
60 >  class MoLocator{
61 >  public:
62 >    MoLocator( MoleculeStamp* theStamp, ForceField* theFF);
63 >    void placeMol( const Vector3d& offset, const Vector3d& ort, Molecule* mol);
64 >  private:
65 >    void calcRef( void );
66 >    MoleculeStamp* myStamp;
67  
68 <        ForceField* myFF;
69 <        std::vector<Vector3d> refCoords;
70 <        int nIntegrableObjects;
68 >    ForceField* myFF;
69 >    std::vector<Vector3d> refCoords;
70 >    int nIntegrableObjects;
71  
72 < };
72 >  };
73  
74   }
75   #endif

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