CharmmCrdFile

class simtk.openmm.app.charmmcrdfiles.CharmmCrdFile(fname)

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

natom

int

Number of atoms in the system

resname

list

Names of all residues

positions

list

All cartesian coordinates [x1, y1, z1, x2, ...]

Examples

>>> chm = CharmmCrdFile('testfiles/1tnm.crd')
>>> print '%d atoms; %d coords' % (chm.natom, len(chm.positions))
1414 atoms; 1414 coords

__init__(fname)

Methods

__init__(fname)

__delattr__

x.__delattr__(‘name’) <==> del x.name

__format__()

default object formatter

__getattribute__

x.__getattribute__(‘name’) <==> x.name

__hash__

__reduce__()

helper for pickle

__reduce_ex__()

helper for pickle

__repr__

__setattr__

x.__setattr__(‘name’, value) <==> x.name = value

__sizeof__() → int

size of object in memory, in bytes

__str__