Home       Trees       Indices       Help   
MGLTools
Package MolKit :: Module hydrogenBondBuilder
[hide private]
[frames] | no frames]

Module hydrogenBondBuilder

source code

This module implements the HydrogenBondBuilder class which builds hydrogen bonds between appropriate atoms.

Classes [hide private]
  HydrogenBondBuilder
object which can build hydrogen bonds between atoms according to their coords and atom type

Functions [hide private]
  dist(c1, c2)
  getAngle(ac, hat, don)
  applyTransformation(pt, mat)
  getTransformedCoords(atom)

Variables [hide private]
  sp2Donors = ['Nam', 'Ng+', 'Npl']
  sp3Donors = ['N3+', 'O3', 'S3']
  allDonors = ['Nam', 'Ng+', 'Npl', 'N3+', 'O3', 'S3']
  sp2Acceptors = ['O2', 'O-', 'Npl', 'Nam']
  sp3Acceptors = ['S3', 'O3']
  allAcceptors = ['O2', 'O-', 'Npl', 'Nam', 'S3', 'O3']
  distCutoff = 2.25
  distCutoff2 = 3.0
  d2min = 120
  d2max = 180
  d3min = 120
  d3max = 180
  a2min = 110
  a2max = 150
  a3min = 100
  a3max = 150

Function Details [hide private]

dist(c1, c2)

source code 
None

getAngle(ac, hat, don)

source code 
None

applyTransformation(pt, mat)

source code 
None

getTransformedCoords(atom)

source code 
None

Variables Details [hide private]

sp2Donors

None
Value:
['Nam', 'Ng+', 'Npl']

sp3Donors

None
Value:
['N3+', 'O3', 'S3']

allDonors

None
Value:
['Nam', 'Ng+', 'Npl', 'N3+', 'O3', 'S3']

sp2Acceptors

None
Value:
['O2', 'O-', 'Npl', 'Nam']

sp3Acceptors

None
Value:
['S3', 'O3']

allAcceptors

None
Value:
['O2', 'O-', 'Npl', 'Nam', 'S3', 'O3']

distCutoff

None
Value:
2.25                                                                  

distCutoff2

None
Value:
3.0                                                                   

d2min

None
Value:
120                                                                   

d2max

None
Value:
180                                                                   

d3min

None
Value:
120                                                                   

d3max

None
Value:
180                                                                   

a2min

None
Value:
110                                                                   

a2max

None
Value:
150                                                                   

a3min

None
Value:
100                                                                   

a3max

None
Value:
150                                                                   

   Home       Trees       Indices       Help   
MGLTools
Generated by Epydoc 3.0alpha3 on Fri Nov 2 14:10:02 2007 http://epydoc.sourceforge.net