sp2graph.geometry

Function for reading carbon sp2 geometries and project into xy plane.

sp2graph.geometry.readgeom(ifile, rotate=True)

Read a carbon based sp2 geometry and rotate it to the xy plane.

sp2graph.geometry.readLattice(ifile)

If present, reads the lattice vectors. For example, if the xyz file contains the following second line:

Lattice=”79.4 0.0 0.0 0.0 20.3 0.0 0.0 0.0 25.0”

then the lattice vectors are assigned as:

\[\begin{split}\begin{array}{crrrc} \vec{L}_1 = [& 79.4 & 0.0 & 0.0 & ]\\ \vec{L}_2 = [& 0.0 & 20.3 & 0.0 & ]\\ \vec{L}_3 = [& 0.0 & 0.0 & 25.0 & ] \end{array}\end{split}\]

sp2graph.geometry.readCs(ifile)

Read the ‘n’ carbon atoms from a xyz file and return a (3,n) numpy array containing their coordinates.