6.5. Jmol selections¶
Write MDAnalysis.core.AtomGroup.AtomGroup
selection to a str file
that defines a Jmol selection. To be used in Jmol like this:
script macro.spt
select ~selection
The selection is named mdanalysis001.TODO
-
class
MDAnalysis.selections.jmol.
SelectionWriter
(filename, mode='wa', numterms=None, preamble=None, **kwargs)[source]¶ Set up for writing to filename.
Arguments: - filename
output file
- mode
overwrite (“w”) for every write, append (“a”) to existing file, or overwrite an existing file and then append (“wa”) [“wa”]
- numterms
number of individual index numbers per line for output formats that write multiple entries in one line. If set to 0 or
False
then no special formatting is done [8]- preamble
string that is written as a comment at the top of the file []
- kwargs
use as defaults for
write()
-
comment
(s)[source]¶ Return string s interpolated into the comment format string.
If no
SelectionWriter.commentfmt
is defined (None) then the empty string is returned because presumably there is no way to enter comments into the file.A newline is appended to non-empty strings.
-
write
(selection, number=None, name=None, frame=None, mode=None)[source]¶ Write selection to the output file.
Arguments: - selection
- number
selection will be named “mdanalysis<number>” (
None
auto increments between writes; useful when appending) [None
]- name
selection will be named name (instead of numbered) [
None
]- frame
write selection of this frame (or the current one if
None
[None
]