Revision: 21330
http://sourceforge.net/p/jmol/code/21330
Author: hansonr
Date: 2017-01-23 19:08:22 +0000 (Mon, 23 Jan 2017)
Log Message:
-----------
GenNBO reader broken
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java
Modified: trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java
2017-01-23 18:06:52 UTC (rev 21329)
+++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java
2017-01-23 19:08:22 UTC (rev 21330)
@@ -496,12 +496,12 @@
String count = tokens[tokens.length - 1];
String key = (ab.equals("BETA") ? "beta_" : "") + type;
if (parseIntStr(count) != nOrbitals) {
- Logger.error("file 46 number of orbitals does not match nOrbitals: "
+ Logger.error("file 46 number of orbitals (" + count + ") does not
match nOrbitals: "
+ nOrbitals);
return;
}
SB sb = new SB();
- while (rd() != null && line.length() > 4 && "NA NB AO
NH".indexOf(line.substring(2, 4)) < 0)
+ while (rd() != null && line.length() > 4 && " NA NB AO
NH".indexOf(line.substring(1, 4)) < 0)
sb.append(line);
sb.appendC(' ');
String data = PT.rep(sb.toString(), " )", ")");
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