Revision: 18508
http://sourceforge.net/p/jmol/code/18508
Author: hansonr
Date: 2013-07-29 00:32:13 +0000 (Mon, 29 Jul 2013)
Log Message:
-----------
Modified Paths:
--------------
branches/v13_2/Jmol/src/org/jmol/modelset/Measurement.java
branches/v13_2/Jmol/src/org/jmol/quantum/NMRCalculation.java
branches/v13_2/Jmol/src/org/jmol/symmetry/SymmetryOperation.java
Modified: branches/v13_2/Jmol/src/org/jmol/modelset/Measurement.java
===================================================================
--- branches/v13_2/Jmol/src/org/jmol/modelset/Measurement.java 2013-07-29
00:31:59 UTC (rev 18507)
+++ branches/v13_2/Jmol/src/org/jmol/modelset/Measurement.java 2013-07-29
00:32:13 UTC (rev 18508)
@@ -538,7 +538,9 @@
Atom a1 = (Atom) getAtom(1);
Atom a2 = (Atom) getAtom(2);
float d = a2.distanceSquared(a1);
- String key = (a1.index < a2.index ? a1.getAtomName() + a2.getAtomName() :
a2.getAtomName() + a1.getAtomName());
+ String n1 = a1.getAtomName();
+ String n2 = a2.getAtomName();
+ String key = (n1.compareTo(n2) < 0 ? n1 + n2 : n2 + n1);
Float min = htMin.get(key);
return (min != null && d == min.floatValue());
}
Modified: branches/v13_2/Jmol/src/org/jmol/quantum/NMRCalculation.java
===================================================================
--- branches/v13_2/Jmol/src/org/jmol/quantum/NMRCalculation.java
2013-07-29 00:31:59 UTC (rev 18507)
+++ branches/v13_2/Jmol/src/org/jmol/quantum/NMRCalculation.java
2013-07-29 00:32:13 UTC (rev 18508)
@@ -108,7 +108,8 @@
int n = tensors.size();
for (int j = 0; j < n; j++) {
Tensor t = tensors.get(j);
- if (t.type.equals(type) && t.isSelected(bs, iAtom)
+ if (t.type.equals(type)
+ && t.isSelected(bs, iAtom)
&& (bs2 == null || bs2.get(getOtherAtom(t, iAtom))))
list.addLast(t);
@@ -172,12 +173,13 @@
public float getJCouplingHz(Atom a1, Atom a2, String type, Tensor isc) {
if (isc == null) {
type = getISCtype(a1, type);
- if (type == null)
+ if (type == null || a1.modelIndex != a2.modelIndex)
return 0;
BS bs = new BS();
BS bs2 = new BS();
- bs.set(a1.index);
- bs2.set(a2.index);
+ int i0 = viewer.modelSet.models[a1.modelIndex].firstAtomIndex - 1;
+ bs.set(a1.atomSite + i0);
+ bs2.set(a2.atomSite + i0);
JmolList<Tensor> list = getInteractionTensorList(type, bs, bs2);
if (list.size() == 0)
return Float.NaN;
@@ -427,7 +429,8 @@
float d = a2.distanceSquared(a1);
if (d == 0)
continue;
- String key = (i < j ? name + a2.getAtomName() : a2.getAtomName() +
name);
+ String name1 = a2.getAtomName();
+ String key = (name.compareTo(name1) < 0 ? name + name1 : name1 + name);
Float min = htMin.get(key);
if (min == null) {
min = Float.valueOf(d);
Modified: branches/v13_2/Jmol/src/org/jmol/symmetry/SymmetryOperation.java
===================================================================
--- branches/v13_2/Jmol/src/org/jmol/symmetry/SymmetryOperation.java
2013-07-29 00:31:59 UTC (rev 18507)
+++ branches/v13_2/Jmol/src/org/jmol/symmetry/SymmetryOperation.java
2013-07-29 00:32:13 UTC (rev 18508)
@@ -386,7 +386,7 @@
}
private static String plusMinus(String strT, float x, String sx) {
- return (x == 0 ? "" : x < 0 ? "-" : strT.length() == 0 ? "" : "+") + sx;
+ return (x == 0 ? "" : (x < 0 ? "-" : strT.length() == 0 ? "" : "+") + sx);
}
private static float normalizeTwelfths(float iValue, boolean doNormalize) {
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