Revision: 20357
http://sourceforge.net/p/jmol/code/20357
Author: hansonr
Date: 2015-03-05 04:42:49 +0000 (Thu, 05 Mar 2015)
Log Message:
-----------
AM1 calculation fix
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanArchive.java
trunk/Jmol/src/org/jmol/jvxl/readers/JvxlReader.java
trunk/Jmol/src/org/jmol/shape/Shape.java
Modified: trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanArchive.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanArchive.java
2015-03-05 03:23:13 UTC (rev 20356)
+++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/SpartanArchive.java
2015-03-05 04:42:49 UTC (rev 20357)
@@ -149,7 +149,7 @@
r.setAtomCoordScaled(atom, tokens, 1,
AtomSetCollectionReader.ANGSTROMS_PER_BOHR);
}
if (doAddAtoms && Logger.debugging) {
- Logger.debug(ac + " atoms read");
+ Logger.debug(r.asc.ac + " atoms read");
}
}
@@ -238,7 +238,7 @@
iBasis = QS.S;
break;
case 1:
- iBasis = QS.SP;
+ iBasis = (isSpherical ? QS.P : QS.SP);
break;
case 2:
iBasis = (isSpherical ? QS.DS : QS.DC);
@@ -266,6 +266,9 @@
case QS.S:
data[1] = parseFloat(tokens[0]);
break;
+ case QS.P:
+ data[1] = parseFloat(tokens[1]);
+ break;
case QS.SP:
data[1] = parseFloat(tokens[0]);
data[2] = parseFloat(tokens[1]);
Modified: trunk/Jmol/src/org/jmol/jvxl/readers/JvxlReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/jvxl/readers/JvxlReader.java 2015-03-05
03:23:13 UTC (rev 20356)
+++ trunk/Jmol/src/org/jmol/jvxl/readers/JvxlReader.java 2015-03-05
04:42:49 UTC (rev 20357)
@@ -233,7 +233,7 @@
|| param3 < 0);
params.isBicolorMap = (param1 > 0 && param2 < 0);
jvxlDataIsColorMapped = (param3 != 0);
- if (jvxlDataIsColorMapped && !params.isContoured)
+ if (jvxlDataIsColorMapped)
jvxlData.colorScheme = "RGB"; // legacy; but can't remap contours
jvxlDataIs2dContour = (jvxlDataIsColorMapped && params.isContoured);
Modified: trunk/Jmol/src/org/jmol/shape/Shape.java
===================================================================
--- trunk/Jmol/src/org/jmol/shape/Shape.java 2015-03-05 03:23:13 UTC (rev
20356)
+++ trunk/Jmol/src/org/jmol/shape/Shape.java 2015-03-05 04:42:49 UTC (rev
20357)
@@ -29,7 +29,6 @@
import javajs.awt.Font;
import javajs.util.Lst;
-import javajs.util.PT;
import javajs.util.SB;
import javajs.util.T3;
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