6. Selection exporters¶
The classes in this module allow writing a selection to a file that can be read by
another programme to select the atoms in a MDAnalysis
MDAnalysis.core.AtomGroup.AtomGroup
. Such cross-package interoperability
allows a user to combine their favourite tools with MDAnalysis for further
visualization or simulation.
There exist different SelectionWriter
classes
for different package. The get_writer()
function
can automatically pick the appropriate one, based on the file name extension in the
table below.
Name | extension | IO | remarks |
---|---|---|---|
vmd | tcl | w | VMD macros, available in Representations;
module MDAnalysis.selections.vmd |
pymol | pml | w | simple PyMOL selection string;
module MDAnalysis.selections.pymol |
gromacs | ndx | w | Gromacs index file;
module MDAnalysis.selections.gromacs |
charmm | str | w | CHARMM selection of individual atoms;
module MDAnalysis.selections.charmm |
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