found it. Fixed. See
http://chemapps.stolaf.edu/jmol/zip/jmol-14.3.15_2015.07.07b.zip (uploading
shortly)
On Tue, Jul 7, 2015 at 8:49 AM, Georg Eickerling <
georg.eickerl...@physik.uni-augsburg.de> wrote:
> Dear all,
>
> this is a "feature request" for the CrystalReader of jmol. When doing
> optimizations employing external pressure with CRYSTAL, the output contains
> some additional lines starting with the string "TOTAL ENERGY" which jmol
> can
> not cope with at the moment:
>
>
> TOTAL ENERGY CORRECTED: EXTERNAL STRESS CONTRIBUTION = 0.944E+00
>
> TOTAL ENERGY(DFT)(AU)( 27) -1.2874392471314E+04 DE (AU) -5.323E-04
>
> jmol does this ATM in src/org/jmol/adapter/readers/xtal/CrystalReader.java
>
> line 239:
>
> if (line.startsWith(" TOTAL ENERGY")) {
> readEnergy();
> rd();
> if (line.startsWith(" ********"))
> discardLinesUntilContains("SYMMETRY ALLOWED");
> else if (line.startsWith(" TTTTTTTT"))
> discardLinesUntilContains2("PREDICTED ENERGY CHANGE", "HHHHHHH");
> return true;
> }
>
>
> This will crash if the first of the above lines is present in addition to
> the
> second as most likely readEnergy can not parse the "EXTERNAL STRESS" stuff.
>
> I am completely illiterate when it comes to java and even fail to build
> jmol
> from the src using ant on Debian Jessie, so unfortunately I can not
> provide the
> required 2-line fix to simply skip all the "EXTERNAL STRESS" lines in this
> case.
>
> regards
>
> Georg
>
>
>
> ------------------------------------------------------------------------------
> Don't Limit Your Business. Reach for the Cloud.
> GigeNET's Cloud Solutions provide you with the tools and support that
> you need to offload your IT needs and focus on growing your business.
> Configured For All Businesses. Start Your Cloud Today.
> https://www.gigenetcloud.com/
> _______________________________________________
> Jmol-developers mailing list
> Jmol-developers@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/jmol-developers
>
>
--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Department of Chemistry
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
------------------------------------------------------------------------------
Don't Limit Your Business. Reach for the Cloud.
GigeNET's Cloud Solutions provide you with the tools and support that
you need to offload your IT needs and focus on growing your business.
Configured For All Businesses. Start Your Cloud Today.
https://www.gigenetcloud.com/
_______________________________________________
Jmol-developers mailing list
Jmol-developers@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-developers
