| 40 |
|
int getIdent( void ) { return ident; } |
| 41 |
|
void setIdent( int info ) { ident = info; } |
| 42 |
|
|
| 43 |
– |
void getRc(double theRc[3]); |
| 44 |
– |
void setRc(double theRc[3]); |
| 45 |
– |
|
| 46 |
– |
double getMassRatio() { return *massRatio;} |
| 47 |
– |
void setMassRatio(double theMassRatio) { *massRatio = theMassRatio;} |
| 48 |
– |
|
| 43 |
|
#ifdef IS_MPI |
| 44 |
|
int getGlobalIndex( void ) { return myGlobalIndex; } |
| 45 |
|
void setGlobalIndex( int info ) { myGlobalIndex = info; } |
| 65 |
|
double* Amat; // the rotation matrix |
| 66 |
|
double* mu; // the array of dipole moments |
| 67 |
|
double* ul; // the lab frame unit directional vector |
| 74 |
– |
double* rc; //the center of mass of the molecule |
| 75 |
– |
double* massRatio; //the ratio of this atom to the total mass of the molecule |
| 68 |
|
|
| 69 |
+ |
double zAngle; // the rotation about the z-axis ( body-fixed ) |
| 70 |
+ |
|
| 71 |
|
double c_mass; /* the mass of the atom in amu */ |
| 72 |
|
|
| 73 |
|
int index; /* set the atom's index */ |
