| 53 |
|
public: |
| 54 |
|
|
| 55 |
|
Snapshot(int nAtoms, int nRigidbodies) : atomData(nAtoms), rigidbodyData(nRigidbodies), |
| 56 |
< |
currentTime_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0) { |
| 56 |
> |
currentTime_(0), chi_(0.0), integralOfChiDt_(0.0), eta_(0.0), orthoRhombic_(0) { |
| 57 |
|
|
| 58 |
|
} |
| 59 |
|
|
| 88 |
|
} |
| 89 |
|
|
| 90 |
|
/** Sets the H-Matrix */ |
| 91 |
< |
void setHmat(const Mat3x3d& m) { |
| 92 |
< |
hmat_ = m; |
| 93 |
< |
invHmat_ = hmat_.inverse(); |
| 94 |
< |
|
| 95 |
< |
//notify fortran Hmat is changed |
| 96 |
< |
double fortranHmat[9]; |
| 97 |
< |
double fortranInvHmat[9]; |
| 98 |
< |
hmat_.getArray(fortranHmat); |
| 99 |
< |
invHmat_.getArray(fortranInvHmat); |
| 100 |
< |
setFortranBox(fortranHmat, fortranInvHmat, &orthoRhombic_); |
| 101 |
< |
} |
| 102 |
< |
|
| 91 |
> |
void setHmat(const Mat3x3d& m); |
| 92 |
> |
|
| 93 |
|
double getVolume() { |
| 94 |
|
return hmat_.determinant(); |
| 95 |
|
} |
