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root/group/trunk/OOPSE/libmdtools/Atom.hpp
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Comparing trunk/OOPSE/libmdtools/Atom.hpp (file contents):
Revision 670 by mmeineke, Thu Aug 7 21:47:18 2003 UTC vs.
Revision 829 by gezelter, Tue Oct 28 16:03:37 2003 UTC

# Line 1 | Line 1
1   #ifndef _ATOM_H_
2   #define _ATOM_H_
3  
4 < #include <cstring>
5 < #include <cstdlib>
4 > #include <string.h>
5 > #include <stdlib.h>
6   #include <iostream>
7  
8   #include "SimState.hpp"
# Line 13 | Line 13 | class Atom{ (public)
13    Atom(int theIndex, SimState* theConfig );
14    virtual ~Atom() {}
15  
16 <  void setCoords(void);
16 >  virtual void setCoords(void);
17  
18 //   void addAtoms(int nAdded, double* Apos, double* Avel, double* Afrc,
19 //                 double* Atrq, double* AAmat, double* Amu,
20 //                 double* Aul);
21 //   void deleteAtom(int theIndex);
22 //   void deleteRange(int startIndex, int stopIndex);
23
18    void getPos( double theP[3] );
19    void setPos( double theP[3] );
20  
# Line 143 | Line 137 | class DirectionalAtom : public Atom { (public)
137      sux = 0.0;
138      suy = 0.0;
139      suz = 0.0;
140 +    myMu = 0.0;
141    }
142    virtual ~DirectionalAtom() {}
143  
144 +  virtual void setCoords(void);
145 +
146    void printAmatIndex( void );
147  
148    int isDirectional(void) { return 1; }
# Line 218 | Line 215 | class DirectionalAtom : public Atom { (public)
215   private:
216    int dIndex;
217  
218 +  double myMu;
219 +
220    double sux, suy, suz; // the standard unit vector    ( body fixed )
221    double jx, jy, jz;    // the angular momentum vector ( body fixed )
222    

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