| 1 |
|
#ifndef __RIGIDBODYSTAMP_H__ |
| 2 |
|
#define __RIGIDBODYSTAMP_H__ |
| 3 |
|
|
| 4 |
– |
#include "AtomStamp.hpp" |
| 4 |
|
#include "LinkedAssign.hpp" |
| 5 |
|
|
| 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 ); |
| 13 |
|
char* assignString( char* lhs, char* rhs ); |
| 14 |
|
char* assignDouble( char* lhs, double rhs ); |
| 15 |
|
char* assignInt( char* lhs, int rhs ); |
| 16 |
|
char* checkMe( void ); |
| 17 |
|
|
| 18 |
< |
char* addAtom( AtomStamp* the_atom, int atomIndex ); |
| 19 |
< |
|
| 20 |
< |
int getNAtoms( void ) { return n_atoms; } |
| 21 |
< |
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 |
< |
|
| 18 |
> |
char* addMember( int atomIndex ); |
| 19 |
> |
int getNMembers( void ) { return n_members; } |
| 20 |
> |
int getMember( int index ) { return members[index]; } |
| 21 |
> |
|
| 22 |
|
int haveExtras( void ) { return have_extras; } |
| 23 |
< |
LinkedAssign* getUnhandled( void ) { return unhandled; } |
| 23 |
> |
LinkedAssign* getExtras( void ) { return unhandled; } |
| 24 |
|
|
| 25 |
|
static char errMsg[500]; |
| 26 |
|
private: |
| 27 |
|
|
| 28 |
< |
double pos[3]; //the position vector |
| 29 |
< |
short int have_position; // boolean for positions |
| 30 |
< |
double ornt[3]; // the orientation vector |
| 43 |
< |
short int have_orientation; |
| 28 |
> |
int n_members; |
| 29 |
> |
int which; |
| 30 |
> |
short int have_members; |
| 31 |
|
|
| 32 |
< |
int n_atoms; |
| 46 |
< |
|
| 47 |
< |
int have_atoms; |
| 32 |
> |
int* members; |
| 33 |
|
|
| 49 |
– |
AtomStamp** atoms; |
| 50 |
– |
|
| 34 |
|
LinkedAssign* unhandled; // the unhandled assignments |
| 35 |
|
short int have_extras; |
| 36 |
|
}; |
