From: <ha...@us...> - 2011-03-25 04:45:21
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Revision: 15346 http://jmol.svn.sourceforge.net/jmol/?rev=15346&view=rev Author: hansonr Date: 2011-03-25 04:45:15 +0000 (Fri, 25 Mar 2011) Log Message: ----------- version=12.1.41 # new feature: Spartan .smol files: default for charges is now ESPCHARGES (what SpartanStudent reports), not MULLIKEN # -- filter "MULLIKEN" now reads those charges # new feature: x = {*}.mass.sum (and .max, .min, etc.) # -- note, like other atom properties, {*}.mass by itself is an AVERAGE of masses of all atoms # -- accounts for isotopes, but otherwise just uses average masses. Source: John Moore/Jon Holmes, J. Chem. Educ. # new feature: x = plane(<point>, <vector>, true) # bug fix: {*}.resno, .atomno, etc. where the property is an integer returns sum, not average # bug fix: closing a prompt dialog with ESCAPE can cause crash; should return "null" # bug fix: conflicting (Edit) selectMenu removed # -- can't have two menus with exactly the same name, or language will only update one # bug fix: miscalculating distances for atom exclusion in CifReader molecular option # bug fix: image creation does not lock out mouse or system refreshes # bug fix: select {*} (color=...) fails (specifically math functions doubling as atom properties) # bug fix: cross-applet script output from print script("show ...", "B") not working # bug fix: synchronize command broken # bug fix: "string"%-n right-side truncation one character short # code: MouseManager14, ActionManager simplifications Modified Paths: -------------- trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanSmolReader.java trunk/Jmol/src/org/jmol/viewer/Jmol.properties Modified: trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanSmolReader.java =================================================================== --- trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanSmolReader.java 2011-03-25 04:44:45 UTC (rev 15345) +++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanSmolReader.java 2011-03-25 04:45:15 UTC (rev 15346) @@ -46,7 +46,7 @@ modelName = "Spartan file"; isCompoundDocument = (readLine().indexOf("Compound Document File Directory") >= 0); inputOnly = checkFilter("INPUT"); - espCharges = checkFilter("ESPCHARGES"); + espCharges = !checkFilter("MULLIKEN"); // changed default in Jmol 12.1.41, 12.0.38 } Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties =================================================================== --- trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2011-03-25 04:44:45 UTC (rev 15345) +++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2011-03-25 04:45:15 UTC (rev 15346) @@ -3,6 +3,8 @@ version=12.1.41 +# new feature: Spartan .smol files: default for charges is now ESPCHARGES (what SpartanStudent reports), not MULLIKEN +# -- filter "MULLIKEN" now reads those charges # new feature: x = {*}.mass.sum (and .max, .min, etc.) # -- note, like other atom properties, {*}.mass by itself is an AVERAGE of masses of all atoms # -- accounts for isotopes, but otherwise just uses average masses. Source: John Moore/Jon Holmes, J. Chem. Educ. This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |