| 65 |
|
RealType getPressureX() { return getPressure(0); } |
| 66 |
|
RealType getPressureY() { return getPressure(1); } |
| 67 |
|
RealType getPressureZ() { return getPressure(2); } |
| 68 |
< |
|
| 69 |
< |
Mat3x3d getPressureTensor(); // gives the pressure tensor in amu*fs^-2*Ang^-1 |
| 68 |
> |
|
| 69 |
> |
// gives the pressure tensor in amu*fs^-2*Ang^-1 |
| 70 |
> |
Mat3x3d getPressureTensor(); |
| 71 |
|
RealType getVolume(); // gives the volume in Ang^3 |
| 72 |
< |
|
| 72 |
> |
|
| 73 |
> |
// accumulate and return the simulation box dipole moment in C*m |
| 74 |
> |
Vector3d getBoxDipole(); |
| 75 |
> |
|
| 76 |
|
void saveStat(); |
| 77 |
|
|
| 78 |
|
private: |
