| 59 |
|
hmat_ = m; |
| 60 |
|
invHmat_ = hmat_.inverse(); |
| 61 |
|
|
| 62 |
– |
|
| 62 |
|
//prepare fortran Hmat |
| 63 |
|
RealType fortranHmat[9]; |
| 64 |
|
RealType fortranInvHmat[9]; |
| 136 |
|
// calc the wrapped real coordinates from the wrapped scaled coordinates |
| 137 |
|
pos = hmat_ * scaled; |
| 138 |
|
|
| 139 |
< |
} else {//if it is orthoRhombic, we could improve efficiency by only caculating the diagonal element |
| 139 |
> |
} else { |
| 140 |
> |
|
| 141 |
> |
// if it is orthoRhombic, we could improve efficiency by only |
| 142 |
> |
// caculating the diagonal element |
| 143 |
|
|
| 144 |
|
// calc the scaled coordinates. |
| 145 |
|
for (i=0; i<3; i++) { |
| 154 |
|
// calc the wrapped real coordinates from the wrapped scaled coordinates |
| 155 |
|
for (i=0; i<3; i++) { |
| 156 |
|
pos[i] = scaled[i] * hmat_(i, i); |
| 157 |
< |
} |
| 156 |
< |
|
| 157 |
> |
} |
| 158 |
|
} |
| 158 |
– |
|
| 159 |
|
} |
| 160 |
|
|
| 161 |
|
Vector3d Snapshot::getCOM() { |
| 184 |
|
} |
| 185 |
|
return COMw_; |
| 186 |
|
} |
| 187 |
– |
|
| 187 |
|
} |
| 188 |
|
|
