Revision: 21679
http://sourceforge.net/p/jmol/code/21679
Author: hansonr
Date: 2017-07-27 13:15:02 +0000 (Thu, 27 Jul 2017)
Log Message:
-----------
Jmol.___JmolVersion="14.20.4"
bug fix: SpartanSMOL reader for iSpartan files does not read charges or
vibrational mode data
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/adapter/readers/spartan/SpartanArchive.java
trunk/Jmol/src/org/jmol/adapter/readers/spartan/SpartanSmolReader.java
trunk/Jmol/src/org/jmol/viewer/Jmol.properties
Modified: trunk/Jmol/src/org/jmol/adapter/readers/spartan/SpartanArchive.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/spartan/SpartanArchive.java
2017-07-26 01:53:43 UTC (rev 21678)
+++ trunk/Jmol/src/org/jmol/adapter/readers/spartan/SpartanArchive.java
2017-07-27 13:15:02 UTC (rev 21679)
@@ -130,7 +130,7 @@
r.asc.setAtomSetEnergy(tokens[0], value);
}
- private int modelAtomCount;
+ int modelAtomCount;
private int setInfo(String info) throws Exception {
// 5 17 11 18 0 1 17 0 RHF 3-21G(d) NOOPT FREQ
Modified: trunk/Jmol/src/org/jmol/adapter/readers/spartan/SpartanSmolReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/spartan/SpartanSmolReader.java
2017-07-26 01:53:43 UTC (rev 21678)
+++ trunk/Jmol/src/org/jmol/adapter/readers/spartan/SpartanSmolReader.java
2017-07-27 13:15:02 UTC (rev 21679)
@@ -163,6 +163,10 @@
return false;
} else if (lcline.endsWith("proparc")
|| lcline.endsWith("propertyarchive")) {
+ if (spartanArchive == null) {
+ spartanArchive = new SpartanArchive(this, bondData, endCheck);
+ spartanArchive.modelAtomCount = asc.getAtomSetAtomCount(asc.iSet);
+ }
readProperties();
return false;
} else if (lcline.endsWith("archive")) {
@@ -170,7 +174,7 @@
return false;
}
return true;
- }
+ }
if (line.indexOf("5D shell") >= 0)
moData.put("calculationType", calculationType = line);
return true;
@@ -220,7 +224,7 @@
mat[9], mat[10]);
}
- private String endCheck = "END Directory Entry ";
+ private final static String endCheck = "END Directory Entry ";
private String title;
SpartanArchive spartanArchive;
Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2017-07-26 01:53:43 UTC
(rev 21678)
+++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2017-07-27 13:15:02 UTC
(rev 21679)
@@ -58,6 +58,7 @@
Jmol.___JmolVersion="14.20.4"
+bug fix: SpartanSMOL reader for iSpartan files does not read charges or
vibrational mode data
bug fix: CIPChirality fix for BH64_075; adding Rule 3b.
bug fix: CIPChirality new Rule 6 covers all special spiro cases and C3-symmetry
bug fix: SMILES generator fails for [2H]/C=C/[1H]
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