| 45 |
|
void body2Lab( double r[3] ); |
| 46 |
|
|
| 47 |
|
void calcRefCoords( void ); |
| 48 |
< |
void doEulerToRotMat(vec3 &euler, mat3x3 &myA ); |
| 48 |
> |
void doEulerToRotMat(double euler[3], double myA[3][3] ); |
| 49 |
|
void updateAtoms( void ); |
| 50 |
|
|
| 51 |
|
void getGrad(double gradient[6] ); |
| 53 |
|
|
| 54 |
|
double max(double x, double y); |
| 55 |
|
double min(double x, double y); |
| 56 |
+ |
|
| 57 |
+ |
double findMaxExtent( void ); |
| 58 |
|
|
| 59 |
|
// utility routines |
| 60 |
|
|
| 65 |
|
|
| 66 |
|
void getAtomPos(double theP[3], int index); |
| 67 |
|
void getAtomRefCoor(double pos[3], int index); |
| 68 |
+ |
double getAtomRpar(int index); |
| 69 |
+ |
double getAtomEps(int index); |
| 70 |
+ |
char *getAtomType(int index); |
| 71 |
+ |
|
| 72 |
|
protected: |
| 73 |
|
|
| 74 |
|
double mass; // the total mass |