[Jmol-developers] [ jmol-Feature Requests-1827837 ] Write capability in various formats

[SourceForge.net <no...@so...>]

Feature Requests item #1827837, was opened at 2007-11-07 14:14
Message generated for change (Comment added) made by hansonr
You can respond by visiting: 
https://sourceforge.net/tracker/?func=detail&atid=379136&aid=1827837&group_id=23629

Please note that this message will contain a full copy of the comment thread,
including the initial issue submission, for this request,
not just the latest update.
Category: New IO Format
Group: None
Status: Open
Priority: 5
Private: No
Submitted By: Nobody/Anonymous (nobody)
Assigned to: Nobody/Anonymous (nobody)
Summary: Write capability in various formats

Initial Comment:
Greetings:

JMol understands many formats. Wouldn't it be nice to be able to write in these formats also! This would give the ability to translate from one format to another. For crystals, it might mean loading in a unit cell and getting atomic xyz locations in a different format.

Regards,

Assadullah
a s s a d u l l a h at y a h o o . c o m

----------------------------------------------------------------------

>Comment By: Bob Hanson (hansonr)
Date: 2007-11-09 08:16

Message:
Logged In: YES 
user_id=1082841
Originator: NO

Yes, that would be great. 

http://chemapps.stolaf.edu/jmol/docs?command=write

 write coords SPT|XYZ|MOL|PDB "fileName"

    Writes molecular data to a file determined by the extension (SPT, XYZ,
MOL, or PDB). "coords" and the type may be omitted if the filename has a
three-letter extension matching one of these types. In the case of XYZ,
MOL, and PDB, only selected atoms are saved. In the case of SPT, a script
file containing the coordinates of the model. This is useful in the case
that one or more of the atoms have been moved using invertSelected,
rotateSelected, or translateSelected. This format is also suitable for
loading back into Jmol, but only in a simple XYZ-like format, using the
load command. However, if the file is read using the script command, then
atoms should appear in their new positions.

Or were you thinking of something different?

Bob Hanson

----------------------------------------------------------------------

You can respond by visiting: 
https://sourceforge.net/tracker/?func=detail&atid=379136&aid=1827837&group_id=23629