[Jmol-commits] SF.net SVN: jmol: [8662] trunk/Jmol-datafiles

[<ha...@us...>]

Revision: 8662
          http://jmol.svn.sourceforge.net/jmol/?rev=8662&view=rev
Author:   hansonr
Date:     2007-11-24 09:35:34 -0800 (Sat, 24 Nov 2007)

Log Message:
-----------
version=11.3.48_dev spartan06 and generic ZIP file-set reading

# new feature: Spartan06 file format reader
# new feature: ZIP file reading for multiple models

Modified Paths:
--------------
    trunk/Jmol-datafiles/tests/scripts/check/monster_script.spt
    trunk/Jmol-datafiles/tests/scripts/check_performance/monster_script.spt

Added Paths:
-----------
    trunk/Jmol-datafiles/molden/
    trunk/Jmol-datafiles/molden/br-aug-cc-pvtz-spherical.molden

Added: trunk/Jmol-datafiles/molden/br-aug-cc-pvtz-spherical.molden
===================================================================

Modified: trunk/Jmol-datafiles/tests/scripts/check/monster_script.spt
===================================================================
--- trunk/Jmol-datafiles/tests/scripts/check/monster_script.spt	2007-11-24 17:31:24 UTC (rev 8661)
+++ trunk/Jmol-datafiles/tests/scripts/check/monster_script.spt	2007-11-24 17:35:34 UTC (rev 8662)
@@ -311,7 +311,7 @@
 select within(group,surfacedistance=0);color white ;refresh;# surface residues
 select not within(group, surfacedistance=0);color red   ;refresh;# interior groups
 load 1crn.pdb
-calculate surface +2.0;select surfacedistance=0;color yellow ;refresh;# custom solvent-accessible surface.
+calculate surfacedistance WITHIN {*};select surfacedistance=0;color yellow ;refresh;# custom solvent-accessible surface.
 load caffeine.xyz
 select nitrogen
 color halos red

Modified: trunk/Jmol-datafiles/tests/scripts/check_performance/monster_script.spt
===================================================================
--- trunk/Jmol-datafiles/tests/scripts/check_performance/monster_script.spt	2007-11-24 17:31:24 UTC (rev 8661)
+++ trunk/Jmol-datafiles/tests/scripts/check_performance/monster_script.spt	2007-11-24 17:35:34 UTC (rev 8662)
@@ -307,7 +307,7 @@
 select within(group,surfacedistance=0);color white ;refresh;# surface residues
 select not within(group, surfacedistance=0);color red   ;refresh;# interior groups
 load 1crn.pdb
-calculate surface +2.0;select surfacedistance=0;color yellow ;refresh;# custom solvent-accessible surface.
+calculate surfacedistance WITHIN {*};select surfacedistance=0;color yellow ;refresh;# custom solvent-accessible surface.
 load caffeine.xyz
 select nitrogen
 color halos red


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