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./FindHBond/base.py

/ . / FindHBond / base.py

Hydrogen bond detection based on criteria in "Three-dimensional hydrogen-bond geometry and probability information from a crystal survey", J. Computer-Aided Molecular Design, 10 (1996), 607-622

Functions

findHBonds

findHBonds (
        models,
        intermodel=True,
        intramodel=True,
        donors=None,
        acceptors=None,
        distSlop=0.0,
        angleSlop=0.0,
        interSubModels=0,
        cacheDA=False,
        )

Exceptions
Exceptions	ValueError, "cannot use 'cacheDA' with " "'donors'/'acceptors' keywords"

	flushCache
	flushCache ()

createHBonds

createHBonds (
        models=None,
        intramodel=True,
        intermodel=True,
        relax=True,
        distSlop=recDistSlop,
        angleSlop=recAngleSlop,
        twoColors=False,
        selRestrict=None,
        lineWidth=1.0,
        saveFile=None,
        batch=False,
        interSubmodels=False,
        makePseudobonds=True,
        retainCurrent=False,
        reveal=False,
        namingStyle=None,
        log=False,
        cacheDA=None,
        color=( 0.0, 0.8, 0.9, 1.0 ),
        slopColor=( 0.95, 0.5, 0.0, 1.0 ),
        )

Wrapper to be called by gui and command line.

Use findHBonds for other programming applications.

Exceptions
Exceptions	"No known color named '%s'" % c UserError( "No atoms in selection." )

Classes

This document was automatically generated Thu Nov 15 14:10:07 2007 by HappyDoc version 3.0.a1