Revision: 18460
http://sourceforge.net/p/jmol/code/18460
Author: hansonr
Date: 2013-07-18 17:14:27 +0000 (Thu, 18 Jul 2013)
Log Message:
-----------
problems with isc_spin tensor checking
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/modelset/Measurement.java
trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java
trunk/Jmol/src/org/jmol/viewer/Jmol.properties
Modified: trunk/Jmol/src/org/jmol/modelset/Measurement.java
===================================================================
--- trunk/Jmol/src/org/jmol/modelset/Measurement.java 2013-07-18 16:08:53 UTC
(rev 18459)
+++ trunk/Jmol/src/org/jmol/modelset/Measurement.java 2013-07-18 17:14:27 UTC
(rev 18460)
@@ -74,6 +74,7 @@
private AxisAngle4f aa;
private P3 pointArc;
public Text text;
+ private String type;
public Measurement setM(ModelSet modelSet, Measurement m, float value, short
colix,
String strFormat, int index) {
@@ -305,13 +306,16 @@
if (i1 >= 0 && i2 >= 0) {
Atom a1 = (Atom) getAtom(1);
Atom a2 = (Atom) getAtom(2);
+ boolean isDC = (!isPercent && nmrType(units) == NMR_DC);
+ type = (isPercent ? "percent" : isDC ? "dipoleCouplingConstant"
+ : "J-CouplingConstant");
dist = (isPercent ? dist
- / a1.getVanderwaalsRadiusFloat(viewer, EnumVdw.AUTO)
- + a2.getVanderwaalsRadiusFloat(viewer, EnumVdw.AUTO) :
- nmrType(units) == NMR_DC ? viewer.getNMRCalculation()
- .getDipolarConstantHz(a1, a2) : viewer.getNMRCalculation()
- .getJCouplingHz(a1, a2, units, null));
- isValid = !Float.isNaN(dist);
+ / (a1.getVanderwaalsRadiusFloat(viewer, EnumVdw.AUTO)
+ + a2.getVanderwaalsRadiusFloat(viewer, EnumVdw.AUTO))
+ : isDC ? viewer.getNMRCalculation().getDipolarConstantHz(a1, a2)
+ : viewer.getNMRCalculation().getJCouplingHz(a1, a2, units,
+ null));
+ isValid = !Float.isNaN(dist);
if (isPercent)
units = "pm";
}
@@ -492,7 +496,7 @@
public String getInfoAsString(String units) {
float f = fixValue(units, true);
SB sb = new SB();
- sb.append(count == 2 ? (units != null && units.indexOf("hz") >= 0 ?
"dipolarCouplingConstant" : "distance") : count == 3 ? "angle" : "dihedral");
+ sb.append(count == 2 ? (type == null ? "distance" : type) : count == 3 ?
"angle" : "dihedral");
sb.append(" \t").appendF(f);
sb.append(" \t").append(Escape.eS(strMeasurement));
for (int i = 1; i <= count; i++)
Modified: trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java
===================================================================
--- trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java 2013-07-18 16:08:53 UTC
(rev 18459)
+++ trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java 2013-07-18 17:14:27 UTC
(rev 18460)
@@ -403,10 +403,10 @@
BS bs) {
JmolList<Object> data = new JmolList<Object>();
- boolean isJ = tensorType.equals("isc") && infoType.equals(";jcoupling.");
- boolean isChi = tensorType.equals("efg") && infoType.equals(";chi.");
- if (tensorType.equals("isc")) {
- JmolList<Tensor> list = getInteractionTensorList("isc", bs, null);
+ boolean isJ = tensorType.startsWith("isc") &&
infoType.equals(";jcoupling.");
+ boolean isChi = tensorType.startsWith("efg") && infoType.equals(";chi.");
+ if (tensorType.startsWith("isc")) {
+ 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);
Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2013-07-18 16:08:53 UTC
(rev 18459)
+++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2013-07-18 17:14:27 UTC
(rev 18460)
@@ -910,7 +910,7 @@
for example: write INLINE "testing" "myfile.txt"
for example: write INLINE @{load("$caffeine")} "caffeine.mol"
new feature: set defaultDropScript for drag-drop and File|Open
-new feature: (JmolViewer) public void cacheFile(String fileName, byte[] bytes)
+code: (JmolViewer) public void cacheFile(String fileName, byte[] bytes)
-- allows a mechanism for applets or embedding apps to deliver file content
as bytes
-- for applets, first getPropertyAsJavaObject("Viewer")
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