Revision: 18548
http://sourceforge.net/p/jmol/code/18548
Author: hansonr
Date: 2013-08-11 22:01:22 +0000 (Sun, 11 Aug 2013)
Log Message:
-----------
integer-based min-distance for NMR measurements; float parsing fix
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/api/JmolNMRInterface.java
trunk/Jmol/src/org/jmol/modelset/Measurement.java
trunk/Jmol/src/org/jmol/modelset/MeasurementData.java
trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java
trunk/Jmol/src/org/jmol/shape/Measures.java
Modified: trunk/Jmol/src/org/jmol/api/JmolNMRInterface.java
===================================================================
--- trunk/Jmol/src/org/jmol/api/JmolNMRInterface.java 2013-08-11 21:39:18 UTC
(rev 18547)
+++ trunk/Jmol/src/org/jmol/api/JmolNMRInterface.java 2013-08-11 22:01:22 UTC
(rev 18548)
@@ -82,7 +82,7 @@
public JmolList<Object> getTensorInfo(String tensorType, String infoType, BS
bs);
- public Map<String, Float> getMinDistances(MeasurementData md);
+ public Map<String, Integer> getMinDistances(MeasurementData md);
public boolean getState(SB sb);
Modified: trunk/Jmol/src/org/jmol/modelset/Measurement.java
===================================================================
--- trunk/Jmol/src/org/jmol/modelset/Measurement.java 2013-08-11 21:39:18 UTC
(rev 18547)
+++ trunk/Jmol/src/org/jmol/modelset/Measurement.java 2013-08-11 22:01:22 UTC
(rev 18548)
@@ -534,15 +534,15 @@
return true;
}
- public boolean isMin(Map<String, Float> htMin) {
+ public boolean isMin(Map<String, Integer> htMin) {
Atom a1 = (Atom) getAtom(1);
Atom a2 = (Atom) getAtom(2);
- float d = a2.distanceSquared(a1);
+ int d = (int) (a2.distanceSquared(a1)*100);
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());
+ Integer min = htMin.get(key);
+ return (min != null && d == min.intValue());
}
}
Modified: trunk/Jmol/src/org/jmol/modelset/MeasurementData.java
===================================================================
--- trunk/Jmol/src/org/jmol/modelset/MeasurementData.java 2013-08-11
21:39:18 UTC (rev 18547)
+++ trunk/Jmol/src/org/jmol/modelset/MeasurementData.java 2013-08-11
22:01:22 UTC (rev 18548)
@@ -84,7 +84,7 @@
/*
* the general constructor. tokAction is not used here
*/
- public MeasurementData set(int tokAction, Map<String, Float> htMin,
+ public MeasurementData set(int tokAction, Map<String, Integer> htMin,
RadiusData radiusData, String strFormat, String
units,
TickInfo tickInfo,
boolean mustBeConnected, boolean mustNotBeConnected,
@@ -170,7 +170,7 @@
private Viewer viewer;
private int iFirstAtom;
private boolean justOneModel = true;
- public Map<String, Float> htMin;
+ public Map<String, Integer> htMin;
/**
* called by the client to generate a set of measurements
Modified: trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java
===================================================================
--- trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java 2013-08-11 21:39:18 UTC
(rev 18547)
+++ trunk/Jmol/src/org/jmol/quantum/NMRCalculation.java 2013-08-11 22:01:22 UTC
(rev 18548)
@@ -407,7 +407,7 @@
return data;
}
- public Map<String, Float> getMinDistances(MeasurementData md) {
+ public Map<String, Integer> getMinDistances(MeasurementData md) {
BS bsPoints1 = (BS) md.points.get(0);
int n1 = bsPoints1.cardinality();
if (n1 == 0 || !(md.points.get(1) instanceof BS))
@@ -416,7 +416,7 @@
int n2 = bsPoints2.cardinality();
if (n1 < 2 && n2 < 2)
return null;
- Map<String, Float> htMin = new Hashtable<String, Float>();
+ Map<String, Integer> htMin = new Hashtable<String, Integer>();
Atom[] atoms = viewer.modelSet.atoms;
for (int i = bsPoints1.nextSetBit(0); i >= 0; i = bsPoints1
.nextSetBit(i + 1)) {
@@ -425,19 +425,19 @@
for (int j = bsPoints2.nextSetBit(0); j >= 0; j = bsPoints2
.nextSetBit(j + 1)) {
Atom a2 = atoms[j];
- float d = a2.distanceSquared(a1);
+ int d = (int) (a2.distanceSquared(a1) * 100);
if (d == 0)
continue;
String name1 = a2.getAtomName();
String key = (name.compareTo(name1) < 0 ? name + name1 : name1 + name);
- Float min = htMin.get(key);
+ Integer min = htMin.get(key);
if (min == null) {
- min = Float.valueOf(d);
+ min = Integer.valueOf(d);
htMin.put(key, min);
continue;
}
- if (d < min.floatValue())
- htMin.put(key, Float.valueOf(d));
+ if (d < min.intValue())
+ htMin.put(key, Integer.valueOf(d));
}
}
return htMin;
Modified: trunk/Jmol/src/org/jmol/shape/Measures.java
===================================================================
--- trunk/Jmol/src/org/jmol/shape/Measures.java 2013-08-11 21:39:18 UTC (rev
18547)
+++ trunk/Jmol/src/org/jmol/shape/Measures.java 2013-08-11 22:01:22 UTC (rev
18548)
@@ -67,7 +67,7 @@
TickInfo tickInfo;
TickInfo defaultTickInfo;
public JmolFont font3d;
- private Map<String, Float> htMin;
+ private Map<String, Integer> htMin;
@Override
protected void initModelSet() {
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