class pdb.WMHydrogenBond

Available on all platforms

Instance Fields

var E:Float

arbitrary hydrogen bond energy

var Ep:Float

energy component: in-plane angle part

var Er:Float

energy component: distance part

var Et:Float

energy component: out-of-plane angle part

function new():Void

Constructor.

function calcE():Void

calculate hydrogen bond energy from pre-determined Er, Ep, and Et`.

function calcEp(vho:Point3D, vnh:Point3D, dho:Float, dnh:Float):Float

calculate in-plane angle part of HB energy for X-H-Y.

function calcEr(dno:Float):Float

calculate distance part energy, where dno is the length parameter

function calcEt(posH:Point3D, posO:Point3D, posC:Point3D, posCA:Point3D):Float

calculate out-of-plane angle part of hydrogen bond energy

function get_E():Float

getter of E

function get_Ep():Float

getter of Ep

function get_Er():Float

getter of Er

function get_Et():Float

getter of Et

function set_E(e:Float):Float

setter of E

function set_Ep(e:Float):Float

setter of Ep

function set_Er(e:Float):Float

setter of Er

function set_Et(e:Float):Float

setter of Et