[Jmol-commits] SF.net SVN: jmol:[22683] trunk/Jmol

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

Revision: 22683
          http://sourceforge.net/p/jmol/code/22683
Author:   hansonr
Date:     2025-11-10 23:31:06 +0000 (Mon, 10 Nov 2025)
Log Message:
-----------
bug fix: MO calculation fails when G orbitals are present

Modified Paths:
--------------
    trunk/Jmol/src/org/jmol/quantum/MOCalculation.java
    trunk/Jmol/src/org/jmol/viewer/Jmol.properties
    trunk/Jmol/test/jmol-jar/Jmol.jar
    trunk/Jmol/test/jmol-jar/README.txt

Modified: trunk/Jmol/src/org/jmol/quantum/MOCalculation.java
===================================================================
--- trunk/Jmol/src/org/jmol/quantum/MOCalculation.java	2025-11-10 14:56:27 UTC (rev 22682)
+++ trunk/Jmol/src/org/jmol/quantum/MOCalculation.java	2025-11-10 23:31:06 UTC (rev 22683)
@@ -334,7 +334,8 @@
     //System.out.println("shell " + iShell + " type " + basisType);
     if (atomIndex != lastAtom && (thisAtom = qmAtoms[atomIndex]) != null)
       thisAtom.setXYZ(this, true);
-    if (!allowType(basisType) || !setCoeffs(shell[1], true))
+    // order of terms here is critical -- setCoeffs increments moCoeff
+    if (!setCoeffs(shell[1], true) || !allowType(basisType))
       return;
     if (havePoints)
       setMinMax(-1);

Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/Jmol.properties	2025-11-10 14:56:27 UTC (rev 22682)
+++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties	2025-11-10 23:31:06 UTC (rev 22683)
@@ -55,6 +55,8 @@
 
 Jmol.___JmolVersion="16.3.37" // (legacy) also 16.3.38 (swingJS) 
 
+bug fix: MO calculation fails when G orbitals are present
+
 bug fix (legacy JavaScript only): JavaScript String.concat()
  -- does not allow for multiple parameters
  -- does not need to check for null, since Jmol will never do that

Modified: trunk/Jmol/test/jmol-jar/Jmol.jar
===================================================================
(Binary files differ)

Modified: trunk/Jmol/test/jmol-jar/README.txt
===================================================================
--- trunk/Jmol/test/jmol-jar/README.txt	2025-11-10 14:56:27 UTC (rev 22682)
+++ trunk/Jmol/test/jmol-jar/README.txt	2025-11-10 23:31:06 UTC (rev 22683)
@@ -1 +1,3 @@
+preview release
+
 see https://sourceforge.net/p/jmol/code/HEAD/tree/trunk/Jmol/test/jmol-jar/
\ No newline at end of file

This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site.