Revision: 20716
http://sourceforge.net/p/jmol/code/20716
Author: hansonr
Date: 2015-08-22 05:04:03 +0000 (Sat, 22 Aug 2015)
Log Message:
-----------
stores JDX files from simulations in proper XUNITS="HZ" format
Modified Paths:
--------------
trunk/Jmol/srcjsv/jspecview/source/JDXReader.java
Modified: trunk/Jmol/srcjsv/jspecview/source/JDXReader.java
===================================================================
--- trunk/Jmol/srcjsv/jspecview/source/JDXReader.java 2015-08-22 05:02:53 UTC
(rev 20715)
+++ trunk/Jmol/srcjsv/jspecview/source/JDXReader.java 2015-08-22 05:04:03 UTC
(rev 20716)
@@ -225,6 +225,8 @@
if (!processTabularData(spectrum, dataLDRTable))
throw new JSVException("Unable to read JDX file");
addSpectrum(spectrum, false);
+ if (isSimulation && spectrum.getXUnits().equals("PPM"))
+ spectrum.setHZtoPPM(true);
spectrum = null;
continue;
}
@@ -905,8 +907,7 @@
}
if (freq != JDXDataObject.ERROR &&
spec.getXUnits().toUpperCase().equals("HZ")) {
- double xScale = freq;
- Coordinate.applyScale(xyCoords, (1 / xScale), 1);
+ Coordinate.applyScale(xyCoords, (1.0 / freq), 1);
spec.setXUnits("PPM");
spec.setHZtoPPM(true);
}
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