7.14. PQR file format — MDAnalysis.coordinates.PQR
¶
-
class
MDAnalysis.coordinates.PQR.
PQRReader
(filename, convert_units=None, n_atoms=None, **kwargs)[source]¶ Read a PQR file into MDAnalysis.
Changed in version 0.11.0: Frames now 0-based instead of 1-based
-
class
MDAnalysis.coordinates.PQR.
PQRWriter
(filename, convert_units=None, **kwargs)[source]¶ Write a single coordinate frame in whitespace-separated PQR format.
Charges (“Q”) are taken from the
MDAnalysis.core.groups.Atom.charge
attribute while radii are obtaine from theMDAnalysis.core.groups.Atom.radius
attribute.- If the segid is ‘SYSTEM’ then it will be set to the empty string. Otherwise the first letter will be used as the chain ID.
- The serial number always starts at 1 and increments sequentially for the atoms.
The output format is similar to
pdb2pqr --whitespace
.New in version 0.9.0.
Set up a PQRWriter with full whitespace separation.
Parameters: