cmp_grp module

Utility to compare rigid group transformations documented in superpose log files Created on Dec 20, 2015

@author: chapman

class cmp_grp.GroupTransform(rotation=None, axis=None, displacement=None, translation=None)

Bases: object

Single group transformation.

Parameters:

• rotation (float) – degrees.

• axis (array-like) – unit-vector through group CoM defining rotation axis.

• displacement (float) – magnitude of the translation in Angstrom.

• translation (array-like) – vector, Angstrom.

diff(other)

str_diff(other)

class cmp_grp.GroupTransforms(title)

Bases: object

compare(other)

mx = 10

open(name)

Open a superpose.py log file containing rigid group info.

Parameters:

name (str) – filename

read()

Reads the next group operator.

readall()