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CharmmCrdFile Class Reference

Reads and parses a CHARMM coordinate file (.crd) into its components, namely the coordinates, CHARMM atom types, resid, resname, etc. More...

+ Inheritance diagram for CharmmCrdFile:

Public Member Functions

def __init__
 

Public Attributes

 atomno
 
 resno
 
 resname
 
 resid
 
 attype
 
 positions
 
 title
 
 segid
 
 weighting
 
 natom
 

Detailed Description

Reads and parses a CHARMM coordinate file (.crd) into its components, namely the coordinates, CHARMM atom types, resid, resname, etc.

Main attributes:

  • natom (int) : Number of atoms in the system
  • resname (list) : Names of all residues
  • positions (list) : All cartesian coordinates [x1, y1, z1, x2, ...]

Example:

chm = CharmmCrdFile('testfiles/1tnm.crd') print 'd atoms; d coords' % (chm.natom, len(chm.positions))

1414 atoms; 1414 coords

Constructor & Destructor Documentation

def __init__ (   self,
  fname 
)

Member Data Documentation

atomno
attype
natom
resid
resname
resno
segid
title

Referenced by CharmmPsfFile.writePsf().

weighting

The documentation for this class was generated from the following file: