rgpycrumbs.geom.ira¶

Exceptions¶

IncomparableStructuresError

Custom exception raised for incompatible atomistic structures.

Classes¶

Functions¶

`_perform_ira_match`(atm1, atm2[, k_factor])	Performs IRA matching. Internal function.
`is_ira_pair`(atm1, atm2[, hd_tol, k_factor])	Checks if two atomistic structures are an IRA pair.
`do_ira`(atm1, atm2[, k_factor])	Performs IRA matching on two atomistic structures.
`calculate_rmsd`(atm1, atm2[, k_factor])	Calculates RMSD using do_ira.

Module Contents¶

class rgpycrumbs.geom.ira.IRAComp[source]¶

rot: numpy.array[source]¶

trans: numpy.array[source]¶

perm: numpy.array[source]¶

hd: float[source]¶

exception rgpycrumbs.geom.ira.IncomparableStructuresError[source]¶

Bases: ValueError

Custom exception raised for incompatible atomistic structures.

rgpycrumbs.geom.ira._perform_ira_match(atm1, atm2, k_factor=2.8)[source]¶: Performs IRA matching. Internal function.

rgpycrumbs.geom.ira.is_ira_pair(atm1, atm2, hd_tol=1, k_factor=2.8)[source]¶: Checks if two atomistic structures are an IRA pair.

rgpycrumbs.geom.ira.do_ira(atm1, atm2, k_factor=2.8)[source]¶: Performs IRA matching on two atomistic structures.

rgpycrumbs.geom.ira.calculate_rmsd(atm1, atm2, k_factor=2.8)[source]¶: Calculates RMSD using do_ira.