Revision: 18453
http://sourceforge.net/p/jmol/code/18453
Author: hansonr
Date: 2013-07-18 11:14:10 +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 10:59:27 UTC
(rev 18452)
+++ trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java 2013-07-18 11:14:10 UTC
(rev 18453)
@@ -333,11 +333,9 @@
}
public float getChemicalShift(Atom atom) {
- float[] data = viewer.getDataFloat("property_cs");
- if (data != null) {
-
- }
- float v = getMagneticShielding(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);
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