Revision: 20144
http://sourceforge.net/p/jmol/code/20144
Author: hansonr
Date: 2014-11-27 05:14:30 +0000 (Thu, 27 Nov 2014)
Log Message:
-----------
Jmol.___JmolVersion="14.3.11_2014.11.27"
new feature: NBO .37 archive file coordinate reader (not MOs)
new feature: ZMatrixReader also serves as simple input file reader
for Q-Chem, Gaussian, Jaguar, MolPro, and ADF, as produced by
NBO6Pro
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java
trunk/Jmol/src/org/jmol/adapter/smarter/Resolver.java
trunk/Jmol/src/org/jmol/viewer/Jmol.properties
Modified: trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java
2014-11-27 05:02:09 UTC (rev 20143)
+++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/GenNBOReader.java
2014-11-27 05:14:30 UTC (rev 20144)
@@ -72,6 +72,7 @@
private boolean isOutputFile;
private String moType = "";
private int nOrbitals0;
+ private boolean isArchive;
@Override
@@ -89,11 +90,18 @@
* molname.40 MO
* molname.41 AO density matrix
* molname.46 Basis label file
+ * molname.47 archive file
*/
String line1 = rd().trim();
+ isArchive = (line1.indexOf("$GENNBO NATOMS") >= 0);
+ if (isArchive) {
+ readFile47();
+ continuing = false;
+ return;
+ }
+ boolean isOK;
rd();
isOutputFile = (line.indexOf("***") >= 0);
- boolean isOK;
if (isOutputFile) {
isOK = readFile31();
super.initializeReader();
@@ -118,6 +126,29 @@
continuing = false;
}
+// $GENNBO NATOMS=7 NBAS=28 UPPER BODM FORMAT $END
+// $NBO $END
+// $COORD
+// Methylamine...RHF/3-21G//Pople-Gordon geometry
+// 6 6 0.745914 0.011106 0.000000
+// 7 7 -0.721743 -0.071848 0.000000
+// 1 1 1.042059 1.060105 0.000000
+// 1 1 1.129298 -0.483355 0.892539
+// 1 1 1.129298 -0.483355 -0.892539
+// 1 1 -1.076988 0.386322 -0.827032
+// 1 1 -1.076988 0.386322 0.827032
+// $END
+
+ private void readFile47() throws Exception {
+ discardLinesUntilContains("$COORD");
+ asc.newAtomSet();
+ asc.setAtomSetName(rd().trim());
+ while (rd().indexOf("$END") < 0) {
+ String[] tokens = getTokens();
+ addAtomXYZSymName(tokens, 2, null, null).elementNumber = (short)
parseIntStr(tokens[0]);
+ }
+ }
+
private void readMOs() throws Exception {
nOrbitals0 = orbitals.size();
readFile46();
Modified: trunk/Jmol/src/org/jmol/adapter/smarter/Resolver.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/smarter/Resolver.java 2014-11-27
05:02:09 UTC (rev 20143)
+++ trunk/Jmol/src/org/jmol/adapter/smarter/Resolver.java 2014-11-27
05:14:30 UTC (rev 20144)
@@ -536,8 +536,9 @@
}
private static boolean checkGenNBO(String[] lines) {
- // .31-.41 file or .nbo file
- return (lines[1].startsWith(" Basis set information needed for plotting
orbitals")
+ // .31-.41 file or .47 or .nbo file
+ return (lines[0].startsWith(" $GENNBO NATOMS")
+ || lines[1].startsWith(" Basis set information needed for plotting
orbitals")
|| lines[1].indexOf("s in the AO basis:") >= 0
|| lines[2].indexOf(" N A T U R A L A T O M I C O R B I T A L") >=
0);
}
Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2014-11-27 05:02:09 UTC
(rev 20143)
+++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2014-11-27 05:14:30 UTC
(rev 20144)
@@ -17,6 +17,7 @@
Jmol.___JmolVersion="14.3.11_2014.11.27"
+new feature: NBO .37 archive file coordinate reader (not MOs)
new feature: ZMatrixReader also serves as simple input file reader
for Q-Chem, Gaussian, Jaguar, MolPro, and ADF, as produced by
NBO6Pro
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