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root/group/trunk/OOPSE/libmdtools/Atom.hpp
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Comparing trunk/OOPSE/libmdtools/Atom.hpp (file contents):
Revision 1126 by tim, Tue Apr 20 05:39:38 2004 UTC vs.
Revision 1150 by gezelter, Fri May 7 21:35:05 2004 UTC

# Line 40 | Line 40 | class Atom : public StuntDouble { (public)
40    int getIdent( void ) { return ident; }
41    void setIdent( int info ) { ident = info; }
42  
43 +  void getRc(double theRc[3]);
44 +  void setRc(double theRc[3]);
45 +  
46 +  double getMassRatio() { return *massRatio;}
47 +  void setMassRatio(double theMassRatio) { *massRatio = theMassRatio;}
48 +
49   #ifdef IS_MPI
50    int getGlobalIndex( void ) { return myGlobalIndex; }
51    void setGlobalIndex( int info ) { myGlobalIndex = info; }
# Line 65 | Line 71 | class Atom : public StuntDouble { (public)
71    double* Amat; // the rotation matrix
72    double* mu;   // the array of dipole moments
73    double* ul;   // the lab frame unit directional vector
74 +  double* rc; //the center of mass of the molecule
75 +  double* massRatio; //the ratio of this atom to the total mass of the molecule
76  
77    double c_mass; /* the mass of the atom in amu */
78  

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