| 110 |
|
|
| 111 |
|
void addAtom(Atom* at, AtomStamp* ats); |
| 112 |
|
|
| 113 |
< |
/** calculate the reference coordinates */ |
| 113 |
> |
/** calculates the reference coordinates */ |
| 114 |
|
void calcRefCoords(); |
| 115 |
|
|
| 116 |
< |
/** Convert Atomic forces and torques to total forces and torques */ |
| 116 |
> |
/** Converts Atomic forces and torques to total forces and torques */ |
| 117 |
|
void calcForcesAndTorques(); |
| 118 |
|
|
| 119 |
+ |
/** Converts Atomic forces and torques to total forces and torques and computes the rigid body contribution to the virial. Returns the rigid body contribution to the virial as a 3x3 matrix. */ |
| 120 |
+ |
Mat3x3d calcForcesAndTorquesAndVirial(); |
| 121 |
+ |
|
| 122 |
|
/** update the positions of atoms belong to this rigidbody */ |
| 123 |
|
void updateAtoms(); |
| 124 |
|
|
