[chimera-dev] Update to DelphiViewer Chimera plugin

[Tom Goddard]

Hi Shailesh,

  Thanks.  I see your changes to the Chimera DelphiViewer plugin make it write out a Gaussian cube file instead instead of a .phi file.  While that helps a little it would be much better if new DelPhi wrote out a .phi file following the online documentation for that file format.  This should be trivial to do even from C++ (while the original format used Fortran records, they are just a 4 byte count for each record, followed by the binary data).  Having DelPhi write out a different incompatible .phi file as it dose not breaks all software that used that format.  We can't take the tens of thousands of copies of Chimera out of circulation that read .phi files.  Also even with your change to make Chimera run DelPhi outputting a cube file, users will run DelPhi outside of Chimera, then try to open the .phi file and get an error.

  If the .phi format is just going to remain broken with new DelPhi versions writing an incompatible format I think we just need to remove it from Chimera and our new program ChimeraX.  If your new .phi format is in use by new software and cannot be fixed I'd suggest that you use a different file suffix so software can correctly read the new or old format.

	Tom


> On Jan 7, 2020, at 10:55 AM, Shailesh Kumar Panday  wrote:
> 
> Hello Chimera Developers,
> 
> We have made some changes in the DelphiViewer plugin to enable reading and writing Delphi potential in "Gaussian cube grid" format. The older binary "Delphi or GRASP potential" format files are no longer supported in Delphi. Hence plugin was unable to parse the potential file, the attached version fixes this issue.
> 
> Thank you,
> 
> Shailesh Kumar Panday
> Postdoctoral Fellow
> Computational Biophysics and Bioinformatics Lab
> Department of Physics and As
> Clemson University, SC 29634
> Lab: http://compbio.clemson.edu <http://compbio.clemson.edu/>
> <DelphiViewer.tar>_______________________________________________
> Chimera-dev mailing list
> Chimera-dev at cgl.ucsf.edu <mailto:Chimera-dev at cgl.ucsf.edu>
> http://www.rbvi.ucsf.edu/mailman/listinfo/chimera-dev <http://www.rbvi.ucsf.edu/mailman/listinfo/chimera-dev>
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://plato.cgl.ucsf.edu/pipermail/chimera-dev/attachments/20200107/0c643213/attachment.html>