53 |
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public: |
54 |
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|
55 |
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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 |
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} |
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 |
|
} |