Revision: 18454
http://sourceforge.net/p/jmol/code/18454
Author: hansonr
Date: 2013-07-18 11:16:59 +0000 (Thu, 18 Jul 2013)
Log Message:
-----------
adds option to create property_cs for chemical shift
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 11:14:10 UTC
(rev 18453)
+++ trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java 2013-07-18 11:16:59 UTC
(rev 18454)
@@ -334,14 +334,10 @@
public float getChemicalShift(Atom atom) {
float v = viewer.getDataFloatAt("property_cs", atom.index);
- if (Float.isNaN(v))
- v = getMagneticShielding(atom);
- if (!Float.isNaN(v)) {
- String sym = atom.getElementSymbol();
- Float ref = shiftRefsPPM.get(sym);
- v = (ref == null ? 0 : ref.floatValue()) - v;
- }
- return v;
+ if (!Float.isNaN(v) || Float.isNaN(v = getMagneticShielding(atom)))
+ return v;
+ Float ref = shiftRefsPPM.get(atom.getElementSymbol());
+ return (ref == null ? 0 : ref.floatValue()) - v;
}
public float getMagneticShielding(Atom atom) {
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