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root/group/trunk/mdtools/headers/Atom.hpp
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Comparing trunk/mdtools/headers/Atom.hpp (file contents):
Revision 30 by mmeineke, Tue Jul 16 21:10:49 2002 UTC vs.
Revision 134 by chuckv, Fri Oct 11 15:09:09 2002 UTC

# Line 12 | Line 12 | class Atom{ (public)
12      is_VDW = 0;
13      is_LJ = 0;
14    }
15 <  ~Atom() {}
15 >  virtual ~Atom() {}
16    
17    double getX() const {return c_x;}
18    double getY() const {return c_y;}
# Line 58 | Line 58 | class Atom{ (public)
58    int get_n_hydrogens() const {return c_n_hyd;}
59  
60    void setHasDipole( int value ) { has_dipole = value; }
61 <  short int hasDipole( void ) { return has_dipole; }
61 >  int hasDipole( void ) { return has_dipole; }
62  
63    void setLJ( void )        { is_LJ = 1; is_VDW = 0; }
64 <  short int isLJ( void )    { return is_LJ; }
64 >  int isLJ( void )    { return is_LJ; }
65  
66    void seVDW( void )        { is_VDW = 1; is_LJ = 0; }
67 <  short int isVDW( void )    { return is_VDW; }
67 >  int isVDW( void )    { return is_VDW; }
68  
69    virtual int isDirectional( void ) = 0;
70  
# Line 92 | Line 92 | class Atom{ (public)
92  
93    int c_n_hyd; // the number of hydrogens bonded to the atom
94    
95 <  short int has_dipole; // dipole boolean
96 <  short int is_VDW;    // VDW boolean
97 <  short int is_LJ;    // LJ boolean
95 >  int has_dipole; // dipole boolean
96 >  int is_VDW;    // VDW boolean
97 >  int is_LJ;    // LJ boolean
98    
99   };
100  
# Line 102 | Line 102 | class GeneralAtom : public Atom{ (public)
102  
103   public:
104    GeneralAtom(){}
105 <  ~GeneralAtom(){}
105 >  virtual ~GeneralAtom(){}
106  
107    int isDirectional( void ){ return 0; }
108    void zeroForces() {
# Line 114 | Line 114 | class DirectionalAtom : public Atom { (public)
114    
115   public:
116    DirectionalAtom() { ssdIdentity = 0; }
117 <  ~DirectionalAtom() {}
117 >  virtual ~DirectionalAtom() {}
118  
119    int isDirectional(void) { return 1; }
120    
# Line 196 | Line 196 | class DirectionalAtom : public Atom { (public)
196  
197   private:
198  
199 <  double Axx, Axy, Axz;; // the rotational matrix
199 >  double Axx, Axy, Axz; // the rotational matrix
200    double Ayx, Ayy, Ayz;
201    double Azx, Azy, Azz;
202  

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