OOPSE/libBASS/RigidBodyStamp.hpp

#ifndef __RIGIDBODYSTAMP_H__
#define __RIGIDBODYSTAMP_H__

#include "AtomStamp.hpp"
#include "LinkedAssign.hpp"

class RigidBodyStamp{

public:
  RigidBodyStamp();
  ~RigidBodyStamp();

  void setPosition( double x, double y, double z );
  void setOrientation( double phi, double theta, double psi );
  char* assignString( char* lhs, char* rhs );
  char* assignDouble( char* lhs, double rhs );
  char* assignInt( char* lhs, int rhs );
  char* checkMe( void );

  char* addAtom( AtomStamp* the_atom, int atomIndex );

  int   getNAtoms( void )    { return n_atoms; }
  short int havePosition( void ) { return have_position; }
  short int haveOrientation( void ) { return have_orientation; }
  double getPosX( void ) { return pos[0]; }
  double getPosY( void ) { return pos[1]; }
  double getPosZ( void ) { return pos[2]; }
  double getEulerPhi( void )   { return ornt[0]; }
  double getEulerTheta( void ) { return ornt[1]; }
  double getEulerPsi( void )   { return ornt[2]; }

  AtomStamp* getAtom( int index ) { return atoms[index]; }

  int haveExtras( void ) { return have_extras; }
  LinkedAssign* getUnhandled( void ) { return unhandled; }

  static char errMsg[500];
private:

  double pos[3]; //the position vector
  short int have_position; // boolean for positions
  double ornt[3]; // the orientation vector
  short int have_orientation;

  int n_atoms;
  
  int have_atoms;

  AtomStamp** atoms;

  LinkedAssign* unhandled; // the unhandled assignments
  short int have_extras;
};

#endif
Revision:	982
Committed:	Mon Jan 26 21:26:40 2004 UTC (20 years, 5 months ago) by gezelter
File size:	1499 byte(s)
Log Message:	Changed default orientation in BASS to use Euler angles in the following order: phi, theta, psi Removed the ability to set orientation using a unit vector
#	Content
1	#ifndef __RIGIDBODYSTAMP_H__
2	#define __RIGIDBODYSTAMP_H__
3
4	#include "AtomStamp.hpp"
5	#include "LinkedAssign.hpp"
6
7	class RigidBodyStamp{
8
9	public:
10	RigidBodyStamp();
11	~RigidBodyStamp();
12
13	void setPosition( double x, double y, double z );
14	void setOrientation( double phi, double theta, double psi );
15	char* assignString( char* lhs, char* rhs );
16	char* assignDouble( char* lhs, double rhs );
17	char* assignInt( char* lhs, int rhs );
18	char* checkMe( void );
19
20	char* addAtom( AtomStamp* the_atom, int atomIndex );
21
22	int getNAtoms( void ) { return n_atoms; }
23	short int havePosition( void ) { return have_position; }
24	short int haveOrientation( void ) { return have_orientation; }
25	double getPosX( void ) { return pos[0]; }
26	double getPosY( void ) { return pos[1]; }
27	double getPosZ( void ) { return pos[2]; }
28	double getEulerPhi( void ) { return ornt[0]; }
29	double getEulerTheta( void ) { return ornt[1]; }
30	double getEulerPsi( void ) { return ornt[2]; }
31
32	AtomStamp* getAtom( int index ) { return atoms[index]; }
33
34	int haveExtras( void ) { return have_extras; }
35	LinkedAssign* getUnhandled( void ) { return unhandled; }
36
37	static char errMsg[500];
38	private:
39
40	double pos[3]; //the position vector
41	short int have_position; // boolean for positions
42	double ornt[3]; // the orientation vector
43	short int have_orientation;
44
45	int n_atoms;
46
47	int have_atoms;
48
49	AtomStamp** atoms;
50
51	LinkedAssign* unhandled; // the unhandled assignments
52	short int have_extras;
53	};
54
55	#endif