45 |
|
void body2Lab( double r[3] ); |
46 |
|
|
47 |
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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 |
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void getGrad(double gradient[6] ); |
53 |
|
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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 |