Revision: 18489
http://sourceforge.net/p/jmol/code/18489
Author: hansonr
Date: 2013-07-24 03:22:14 +0000 (Wed, 24 Jul 2013)
Log Message:
-----------
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/adapter/readers/quantum/NWChemReader.java
trunk/Jmol/src/org/jmol/viewer/Jmol.properties
Modified: trunk/Jmol/src/org/jmol/adapter/readers/quantum/NWChemReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/quantum/NWChemReader.java
2013-07-23 11:39:46 UTC (rev 18488)
+++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/NWChemReader.java
2013-07-24 03:22:14 UTC (rev 18489)
@@ -53,9 +53,7 @@
* so it is not certain that all modules will be properly interpreted.
* Most testing has been done with the SCF and DFT tasks.
*
- * no support yet for orbitals
- *
-**/
+ **/
public class NWChemReader extends MOReader {
@@ -146,7 +144,7 @@
readAtoms();
return true;
}
- if (line.indexOf("NWChem Nuclear Hessian and Frequency Analysis") >= 0) {
+ if (line.indexOf("Vibrational analysis") >= 0) {
readFrequencies();
return true;
}
@@ -769,6 +767,7 @@
gaussians = ArrayUtil.newFloat2(gaussianCount);
for (int i = 0; i < gaussianCount; i++)
gaussians[i] = gdata.get(i);
+ Logger.info(gaussianCount + " Gaussians read");
return true;
}
@@ -844,12 +843,12 @@
int iMo = parseIntStr(tokens[1]);
float occupancy = parseFloatStr(tokens[3]);
float energy = parseFloatStr(tokens[5]);
- String symmetry = tokens[7];
- readLines(3);
+ String symmetry = (tokens.length > 7 ? tokens[7] : null);
Map<String, Object> mo = new Hashtable<String, Object>();
mo.put("occupancy", Float.valueOf(occupancy));
mo.put("energy", Float.valueOf(energy));
- mo.put("symmetry", symmetry);
+ if (symmetry != null)
+ mo.put("symmetry", symmetry);
float[] coefs = null;
if (readROHFonly) {
setMO(mo);
@@ -860,6 +859,7 @@
moInfo.put(Integer.valueOf(isBeta ? -iMo : iMo), mo);
}
+ readLines(3);
// 68 2.509000 5 C py 39 -2.096777 3 C
pz
while (readLine() != null && line.length() > 3) {
if (readROHFonly) {
Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2013-07-23 11:39:46 UTC
(rev 18488)
+++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2013-07-24 03:22:14 UTC
(rev 18489)
@@ -13,6 +13,7 @@
___JmolVersion="13.3.3_dev_2013.07.23"
+bug fix: NWChem reader error -- unclear what is going on with "OR
TODO: ingenol/jsmetest.htm?
TODO: documentation (see below, including % units on measure distance)
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