atomProbTools
index
Functions to create and access different types of
atomProb
.AtomProb
objects.
Functions
create_AtomProb
(selection, mapType='density')
Create an appropirate
atomProb
.AtomProb obj given the specified
mapType.
generateAtomProb
(term)
Choose and return the correct AtomProb subclass, based on term.mapType()
radiusByName
(atom)
setVdWRadii
(aProb, radiusScale=1.0)
Given a
atomProb
.AtomProb, set atomic radii to
Van der Waal values in the module-local dictionary radiusMap.
weightByAtomElectrons
(aProb)
Set the per-atom weights in AtomProb as the number of electrons in
each atom.
weightByResidueElectrons
(aProb)
Set the per-atom weights in the AtomProb as the number of electrons in
the respective containg residue.
Data
radiusMap
= {'C': 1.75, 'CO': 1.65, 'H': 1.17, 'HH': 1.0, 'N': 1.55, 'O': 1.4, 'P': 1.8, 'S': 1.8}