Revision: 18461
http://sourceforge.net/p/jmol/code/18461
Author: hansonr
Date: 2013-07-18 17:48:24 +0000 (Thu, 18 Jul 2013)
Log Message:
-----------
better tensor() function
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 17:14:27 UTC
(rev 18460)
+++ trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java 2013-07-18 17:48:24 UTC
(rev 18461)
@@ -403,21 +403,36 @@
BS bs) {
JmolList<Object> data = new JmolList<Object>();
- boolean isJ = tensorType.startsWith("isc") &&
infoType.equals(";jcoupling.");
- boolean isChi = tensorType.startsWith("efg") && infoType.equals(";chi.");
- if (tensorType.startsWith("isc")) {
+ JmolList<Object> list1;
+ if (infoType.equals(";dc.")) {
+ // tensorType is irrelevant for dipolar coupling constant
+ Atom[] atoms = viewer.modelSet.atoms;
+ for (int i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1))
+ for (int j = bs.nextSetBit(i + 1); j >= 0; j = bs.nextSetBit(j + 1)) {
+ list1 = new JmolList<Object>();
+ list1.addLast(Integer.valueOf(atoms[i].index));
+ list1.addLast(Integer.valueOf(atoms[j].index));
+ list1.addLast(Float.valueOf(getDipolarConstantHz(atoms[i],
atoms[j])));
+ data.addLast(list1);
+ }
+ } else if (tensorType.startsWith("isc")) {
+ boolean isJ = infoType.equals(";jcoupling.");
JmolList<Tensor> list = getInteractionTensorList(tensorType, bs, null);
int n = (list == null ? 0 : list.size());
for (int i = 0; i < n; i++) {
Tensor t = list.get(i);
- data.addLast(isJ ? new float[] { t.atomIndex1, t.atomIndex2,
- getJCouplingHz(null, null, null, t) } : t.getInfo(infoType));
+ list1 = new JmolList<Object>();
+ list1.addLast(Integer.valueOf(t.atomIndex1));
+ list1.addLast(Integer.valueOf(t.atomIndex2));
+ list1.addLast(isJ ? Float.valueOf(getJCouplingHz(null, null, null,
t)) : t.getInfo(infoType));
+ data.addLast(list1);
}
} else {
+ boolean isChi = tensorType.startsWith("efg") && infoType.equals(";chi.");
for (int i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1)) {
Tensor t = getAtomTensor(i, tensorType);
- data.addLast(t == null ? null : isChi ? Float
- .valueOf(getQuadrupolarConstant(t)) : t.getInfo(infoType));
+ data.addLast(t == null ? null : new Object[] {Integer.valueOf(i),
isChi ?
+ Float.valueOf(getQuadrupolarConstant(t)) : t.getInfo(infoType) });
}
}
return data;
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