Revision: 20569
http://sourceforge.net/p/jmol/code/20569
Author: hansonr
Date: 2015-06-10 07:03:27 +0000 (Wed, 10 Jun 2015)
Log Message:
-----------
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/adapter/readers/aflow/AFLOWReader.java
Modified: trunk/Jmol/src/org/jmol/adapter/readers/aflow/AFLOWReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/aflow/AFLOWReader.java
2015-06-10 06:39:42 UTC (rev 20568)
+++ trunk/Jmol/src/org/jmol/adapter/readers/aflow/AFLOWReader.java
2015-06-10 07:03:27 UTC (rev 20569)
@@ -264,17 +264,19 @@
float ca = parseFloatStr(val);
if (getComposition && Math.abs((1 - ca) - fracB) > 0.01f)
return false;
- } else
- if (key.equals("Cb")) {
+ } else if (key.equals("Cb")) {
cb = parseFloatStr(strcb = val);
if (getComposition && Math.abs(cb - fracB) > 0.01f)
return false;
+ } else if (key.equals("Hf_atom [eV] (VASP)")) {
+ float e = parseFloatStr(val);
+ asc.setAtomSetEnergy(val, e);
}
}
asc.setAtomSetName(aabb + " " + cb + " " + listKey + "=" + listValStr);
float[] count_min = compositions.get(strcb);
if (count_min == null)
- compositions.put(strcb, count_min = new float[] {0, Float.MAX_VALUE } );
+ compositions.put(strcb, count_min = new float[] { 0, Float.MAX_VALUE });
count_min[0]++;
if (listVal < count_min[1])
count_min[1] = listVal;
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