Molecule._box_size¶

Molecule._box_size()¶

Calculate the box size of the current molecule. This is done by determining the maximal coordinate value of all atoms in all dimensions

\[\boldsymbol{b}=\begin{pmatrix}\max(\boldsymbol{d}_1)&\max(\boldsymbol{d}_1)&\dots&\max(\boldsymbol{d}_n)\end{pmatrix}^T\]

where \(\boldsymbol{d}_i\) is the dimension-vector of the data matrix.

Returns: