Expand description
Coordinate geometry: distances, angles, dihedrals, RMSD.
Functionsยง
- angle
- Bond angle in degrees at the central atom
a2. - angle_
points - Bond angle in degrees at the central point
p2. - center_
of_ mass - Geometric center of mass (unweighted) of a slice of atoms.
- center_
of_ mass_ points - Geometric center of mass (unweighted) of a slice of points.
- dihedral
- Dihedral (torsion) angle in degrees defined by four atoms.
- dihedral_
points - Dihedral (torsion) angle in degrees defined by four points.
- distance
- Euclidean distance between two atoms.
- distance_
points - Euclidean distance between two points.
- rmsd
- RMSD between two equal-length sets of atoms (no alignment, direct comparison).
- rmsd_
points - RMSD between two equal-length slices of points.