| 1 |
gezelter |
1490 |
#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 |
