Revision: 18456
http://sourceforge.net/p/jmol/code/18456
Author: hansonr
Date: 2013-07-18 11:25:07 +0000 (Thu, 18 Jul 2013)
Log Message:
-----------
___JmolVersion="13.1.19_dev_2013.07.18a"
new feature: property_cs is chemical shift and can be returned with label %[cs]
NOT -- unnecessary
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java
Modified: trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java
===================================================================
--- trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java 2013-07-18 11:19:21 UTC
(rev 18455)
+++ trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java 2013-07-18 11:25:07 UTC
(rev 18456)
@@ -333,8 +333,8 @@
}
public float getChemicalShift(Atom atom) {
- float v = viewer.getDataFloatAt("property_cs", atom.index);
- if (!Float.isNaN(v) || Float.isNaN(v = getMagneticShielding(atom)))
+ float v = getMagneticShielding(atom);
+ if (Float.isNaN(v))
return v;
Float ref = shiftRefsPPM.get(atom.getElementSymbol());
return (ref == null ? 0 : ref.floatValue()) - v;
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