OOPSE/libmdtools/Atom.hpp

#ifndef _ATOM_H_
#define _ATOM_H_

#include <string.h>
#include <stdlib.h>
#include <iostream>

#include "SimState.hpp"
#include "StuntDouble.hpp"

class Atom : public StuntDouble {
public:

  Atom(int theIndex, SimState* theConfig );
  virtual ~Atom() {} 

  virtual void setCoords(void);

  void getPos( double theP[3] );
  void setPos( double theP[3] );

  void getVel( double theV[3] );
  void setVel( double theV[3] );

  void getFrc( double theF[3] );
  void addFrc( double theF[3] );

  virtual void zeroForces();

  double getMass() {return c_mass;}
  void setMass(double mass) {c_mass = mass;}
  
  int getIndex() const {return index;}
  void setIndex(int theIndex);

  char *getType() {return c_name;}
  void setType(char * name) {strcpy(c_name,name);}
  
  int getIdent( void ) { return ident; }
  void setIdent( int info ) { ident = info; }

#ifdef IS_MPI
  int getGlobalIndex( void ) { return myGlobalIndex; }
  void setGlobalIndex( int info ) { myGlobalIndex = info; }
#endif // is_mpi

  void setHasDipole( int value ) { has_dipole = value; }
  int hasDipole( void ) { return has_dipole; }

  void setHasCharge(int value) {has_charge = value;}
  int hasCharge(void) {return has_charge;}

protected:
  
  SimState* myConfig;

  double* pos; // the position array
  double* vel; // the velocity array
  double* frc; // the forc array
  double* trq; // the torque vector  ( space fixed )
  double* Amat; // the rotation matrix
  double* mu;   // the array of dipole moments
  double* ul;   // the lab frame unit directional vector

  double c_mass; /* the mass of the atom in amu */

  int index; /* set the atom's index */
  int offset; // the atom's offset in the storage array
  int offsetX, offsetY, offsetZ;

  int Axx, Axy, Axz; // the rotational matrix indices
  int Ayx, Ayy, Ayz;
  int Azx, Azy, Azz;

  char c_name[100]; /* it's name */
  int ident;  // it's unique numeric identity.
  
  int has_dipole; // dipole boolean
  int has_charge; // charge boolean

  bool hasCoords;

#ifdef IS_MPI
  int myGlobalIndex;
#endif
  
};

#endif
Revision:	1113
Committed:	Thu Apr 15 16:18:26 2004 UTC (20 years, 5 months ago) by tim
File size:	2057 byte(s)
Log Message:	fix whole bunch of bugs :-)
#	User	Rev	Content
1	mmeineke	377	#ifndef _ATOM_H_
2			#define _ATOM_H_
3
4	gezelter	829	#include <string.h>
5			#include <stdlib.h>
6	mmeineke	377	#include <iostream>
7
8	mmeineke	670	#include "SimState.hpp"
9	gezelter	1097	#include "StuntDouble.hpp"
10	mmeineke	670
11	gezelter	1097	class Atom : public StuntDouble {
12	mmeineke	377	public:
13
14	mmeineke	670	Atom(int theIndex, SimState* theConfig );
15	gezelter	409	virtual ~Atom() {}
16	mmeineke	377
17	tim	689	virtual void setCoords(void);
18	mmeineke	377
19	mmeineke	599	void getPos( double theP[3] );
20			void setPos( double theP[3] );
21
22			void getVel( double theV[3] );
23			void setVel( double theV[3] );
24
25			void getFrc( double theF[3] );
26			void addFrc( double theF[3] );
27
28	gezelter	1097	virtual void zeroForces();
29	mmeineke	377
30	gezelter	1097	double getMass() {return c_mass;}
31	mmeineke	377	void setMass(double mass) {c_mass = mass;}
32
33			int getIndex() const {return index;}
34	gezelter	409	void setIndex(int theIndex);
35	gezelter	1097
36	mmeineke	377	char *getType() {return c_name;}
37			void setType(char * name) {strcpy(c_name,name);}
38
39			int getIdent( void ) { return ident; }
40			void setIdent( int info ) { ident = info; }
41
42			#ifdef IS_MPI
43			int getGlobalIndex( void ) { return myGlobalIndex; }
44			void setGlobalIndex( int info ) { myGlobalIndex = info; }
45			#endif // is_mpi
46
47			void setHasDipole( int value ) { has_dipole = value; }
48			int hasDipole( void ) { return has_dipole; }
49
50	tim	1113	void setHasCharge(int value) {has_charge = value;}
51			int hasCharge(void) {return has_charge;}
52
53	mmeineke	377	protected:
54
55	mmeineke	670	SimState* myConfig;
56
57			double* pos; // the position array
58			double* vel; // the velocity array
59			double* frc; // the forc array
60			double* trq; // the torque vector ( space fixed )
61			double* Amat; // the rotation matrix
62			double* mu; // the array of dipole moments
63			double* ul; // the lab frame unit directional vector
64
65	mmeineke	377	double c_mass; /* the mass of the atom in amu */
66
67			int index; /* set the atom's index */
68			int offset; // the atom's offset in the storage array
69			int offsetX, offsetY, offsetZ;
70
71			int Axx, Axy, Axz; // the rotational matrix indices
72			int Ayx, Ayy, Ayz;
73			int Azx, Azy, Azz;
74
75			char c_name[100]; /* it's name */
76			int ident; // it's unique numeric identity.
77
78			int has_dipole; // dipole boolean
79	tim	1113	int has_charge; // charge boolean
80	mmeineke	377
81	mmeineke	670	bool hasCoords;
82
83	mmeineke	377	#ifdef IS_MPI
84			int myGlobalIndex;
85			#endif
86
87			};
88
89			#endif