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root/group/trunk/OOPSE/libmdtools/Molecule.hpp
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Comparing trunk/OOPSE/libmdtools/Molecule.hpp (file contents):
Revision 475 by gezelter, Tue Apr 8 12:44:18 2003 UTC vs.
Revision 483 by gezelter, Wed Apr 9 04:06:43 2003 UTC

# Line 62 | Line 62 | class Molecule{ (private)
62    void moveCOM( double delta[3] );
63    double getCOMvel( double COMvel[3] );
64  
65 +  void atomicRollCall(int* molMembership);
66 +
67   private:
68  
69    int stampID;   // the ID in the BASS component stamp array
# Line 73 | Line 75 | class Molecule{ (private)
75    int nMembers;  // .. . . . . . .atoms (legacy code) . . .
76    int nExcludes; // . . . . .. .. excludes .. . .
77  
78 <  int myIndex; // mostly just for debug
78 >  int myIndex; // mostly just for debug (and for making pressure calcs work)
79  
80    Atom** myAtoms;     // the array of atoms
81    Bond** myBonds;     // arrays of all the short range interactions

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