shnitsel.core.postprocess.dihedral

dihedral(atXYZ, i, j, k, l, *, deg=False, full=False)

Calculate all dihedral angles between the atoms specified. The atoms specified needed be bonded.

Parameters:

  • atXYZ (DataArray) – A DataArray of coordinates, with atom and direction dimensions

  • i (int) – The four atom indices

  • j (int) – The four atom indices

  • k (int) – The four atom indices

  • l (int) – The four atom indices

  • deg (bool) – Whether to return angles in degrees (True) or radians (False), by default False

  • full (bool) – Whether to return signed angles between -180° and 180° (True) or unsigned angles between 0 and 180° (False), by default False

Return type:

A DataArray containing dihedral angles