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

positions

Referenced by Modeller.add(), Modeller.addExtraParticles(), Modeller.addHydrogens(), Modeller.addSolvent(), Modeller.convertWater(), Modeller.delete(), Modeller.getPositions(), AmberInpcrdFile.getPositions(), and DesmondDMSFile.getPositions().

resid

resname

resno

segid

title

Referenced by CharmmPsfFile.writePsf().

weighting

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

• charmmcrdfiles.py