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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