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Patches for @cdk.bug #3524092 and #3524093

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1 parent f9fcf73 commit e4f7e8c42dbbfae18fb82961b30874cfbcec947d danielszisz committed May 7, 2012
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6 src/main/org/openscience/cdk/modeling/builder3d/MMFF94BasedParameterSetReader.java
@@ -248,7 +248,8 @@ private void setBond() throws Exception {
} catch (NumberFormatException nfe) {
throw new IOException("setBond: Malformed Number due to:"+nfe);
}
- key = "bond" + scode + ";" + sid1 + ";" + sid2;
+// key = "bond" + scode + ";" + sid1 + ";" + sid2;
+ key = "bond" + sid1 + ";" + sid2;
parameterSet.put(key, data);
}
@@ -280,7 +281,8 @@ private void setAngle() throws Exception {
data.add(new Double(va3));
data.add(new Double(va4));
- key = "angle" + scode + ";" + sid1 + ";" + sid2 + ";" + sid3;
+// key = "angle" + scode + ";" + sid1 + ";" + sid2 + ";" + sid3;
+ key = "angle" + sid1 + ";" + sid2 + ";" + sid3;
if (parameterSet.containsKey(key)) {
data = (Vector) parameterSet.get(key);
data.add(new Double(va1));

1 comment on commit e4f7e8c

@egonw

Daniel, for bug fixes, we typically request unit tests that visualize the faulty behavior. That also has the advantage that the fix can be tested to actually fix that situation. Preferably, they are in separate patches, making it easier to run the test for the bug before and after the the fix.

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