RFactorPathways#

class RFactorPathways(rfactor, pws)[source]#

Bases: object

Container for RFactor and associated rotsim2d.dressedleaf.Pathway.

Attributes

peak_labels

Combined 2D peak labels for all included pathways.

trans_labels

Combined transition labels for all included pathways.

trans_labels_deg

Combined degenerate transition labels for all included pathways.

rfactor

R-factor associated with these pathways.

pws

List of pathways.

props

Dictionary of pathway properties.

det_angle

Detection angle zeroing this R-factor.

Methods

__init__(rfactor, pws)

add_property(name, d)

Add some property to pathways.

calc_det_angle([angles])

Calculate zeroing detection angle for this R-factor.

from_pwlist(pwlist[, highj, normalize])

Classify pathways in pwlist with respect to R-factors.