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root/group/trunk/mdtools/headers/Atom.hpp
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Comparing trunk/mdtools/headers/Atom.hpp (file contents):
Revision 11 by mmeineke, Tue Jul 9 18:40:59 2002 UTC vs.
Revision 117 by mmeineke, Tue Sep 24 22:10:55 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 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 160 | Line 160 | class DirectionalAtom : public Atom { (public)
160    double getAzy( void ) { return Azy; }
161    double getAzz( void ) { return Azz; }
162  
163 +  void getA( double the_A[3][3] ); // get the full rotation matrix
164 +
165    double getSUx( void ) { return sux; }
166    double getSUy( void ) { return suy; }
167    double getSUz( void ) { return suz; }

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