OOPSE/libBASS/AtomStamp.hpp

#ifndef __ATOMSTAMP_H__
#define __ATOMSTAMP_H__

#include "LinkedAssign.hpp"

class AtomStamp{
  
public:
  AtomStamp();
  ~AtomStamp();

  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* getType( void ) { return type; }
  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]; }
  

private:

  double pos[3]; //the position vector
  short int have_position; // boolean for positions
  double ornt[3]; // the Euler angles
  short int have_orientation;
  char type[100]; // the type name of the atom
  short int have_type;
  
  LinkedAssign* unhandled; // the list of unhandled assignments
  short int have_extras;
};

#endif
Revision:	982
Committed:	Mon Jan 26 21:26:40 2004 UTC (21 years, 9 months ago) by gezelter
File size:	1209 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 __ATOMSTAMP_H__
2	#define __ATOMSTAMP_H__
3
4	#include "LinkedAssign.hpp"
5
6	class AtomStamp{
7
8	public:
9	AtomStamp();
10	~AtomStamp();
11
12	void setPosition( double x, double y, double z );
13	void setOrientation( double phi, double theta, double psi );
14	char* assignString( char* lhs, char* rhs );
15	char* assignDouble( char* lhs, double rhs );
16	char* assignInt( char* lhs, int rhs );
17	char* checkMe( void );
18
19	char* getType( void ) { return type; }
20	short int havePosition( void ) { return have_position; }
21	short int haveOrientation( void ) { return have_orientation; }
22	double getPosX( void ) { return pos[0]; }
23	double getPosY( void ) { return pos[1]; }
24	double getPosZ( void ) { return pos[2]; }
25	double getEulerPhi( void ) { return ornt[0]; }
26	double getEulerTheta( void ) { return ornt[1]; }
27	double getEulerPsi( void ) { return ornt[2]; }
28
29
30	private:
31
32	double pos[3]; //the position vector
33	short int have_position; // boolean for positions
34	double ornt[3]; // the Euler angles
35	short int have_orientation;
36	char type[100]; // the type name of the atom
37	short int have_type;
38
39	LinkedAssign* unhandled; // the list of unhandled assignments
40	short int have_extras;
41	};
42
43	#endif