4.10. PQR topology parser¶
Read atoms with charges from a PQR file (as written by PDB2PQR). No connectivity is deduced.
See also
The file format is described in MDAnalysis.coordinates.PQR
.
4.10.1. Classes¶
-
class
MDAnalysis.topology.PQRParser.
PQRParser
(filename, universe=None, guess_bonds_mode=False, **kwargs)[source]¶ Parse atom information from PQR file filename.
Only reads the list of atoms. Reads the charges and radii from the PQR file and populates the
MDAnalysis.core.AtomGroup.Atom.charge
andMDAnalysis.core.AtomGroup.Atom.radius
attribute.Changed in version 0.9.0: Read chainID from a PQR file and use it as segid (before we always used ‘SYSTEM’ as the new segid).
Standard arguments for a TopologyReader:
Arguments: - filename
name of the topology file
Keywords: - universe
Supply a Universe to the Parser. This then passes it to the atom instances that are created within parsers.
- guess_bonds_mode
True
: attempt to derive bonds from a distance search if no connectivity information is available or parsedFalse
: only load a list of atoms (and possibly identify residues and segments)- default:
False
- kwargs
Other keyword arguments that can vary with the specific format. These are stored as self.kwargs
-
close
()¶ Close the trajectory file.
-
close_trajectory
()¶ Specific implementation of trajectory closing.
-
convert_forces_from_native
(force, inplace=True)¶ In-place conversion of forces array force from native units to base units.
By default, the input force is modified in place and also returned.
New in version 0.7.7.
-
convert_forces_to_native
(force, inplace=True)¶ In-place conversion of force array force from base units to native units.
By default, the input force is modified in place and also returned.
New in version 0.7.7.
-
convert_pos_from_native
(x, inplace=True)¶ In-place conversion of coordinate array x from native units to base units.
By default, the input x is modified in place and also returned.
Changed in version 0.7.5: Keyword inplace can be set to
False
so that a modified copy is returned unless no conversion takes place, in which case the reference to the unmodified x is returned.
-
convert_pos_to_native
(x, inplace=True)¶ Conversion of coordinate array x from base units to native units.
By default, the input x is modified in place and also returned.
Changed in version 0.7.5: Keyword inplace can be set to
False
so that a modified copy is returned unless no conversion takes place, in which case the reference to the unmodified x is returned.
-
convert_time_from_native
(t, inplace=True)¶ Convert time t from native units to base units.
By default, the input t is modified in place and also returned (although note that scalar values t are passed by value in Python and hence an in-place modification has no effect on the caller.)
Changed in version 0.7.5: Keyword inplace can be set to
False
so that a modified copy is returned unless no conversion takes place, in which case the reference to the unmodified x is returned.
-
convert_time_to_native
(t, inplace=True)¶ Convert time t from base units to native units.
By default, the input t is modified in place and also returned. (Also note that scalar values t are passed by value in Python and hence an in-place modification has no effect on the caller.)
Changed in version 0.7.5: Keyword inplace can be set to
False
so that a modified copy is returned unless no conversion takes place, in which case the reference to the unmodified x is returned.
-
convert_velocities_from_native
(v, inplace=True)¶ In-place conversion of velocities array v from native units to base units.
By default, the input v is modified in place and also returned.
New in version 0.7.5.
-
convert_velocities_to_native
(v, inplace=True)¶ In-place conversion of coordinate array v from base units to native units.
By default, the input v is modified in place and also returned.
New in version 0.7.5.