Revision: 20145
http://sourceforge.net/p/jmol/code/20145
Author: hansonr
Date: 2014-11-27 05:38:51 +0000 (Thu, 27 Nov 2014)
Log Message:
-----------
Jmol.___JmolVersion="14.3.11_2014.11.27"
new feature: GAMESS input reader
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/GamessUSReader.java
trunk/Jmol/src/org/jmol/adapter/readers/simple/ZMatrixReader.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/GamessUSReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/quantum/GamessUSReader.java
2014-11-27 05:14:30 UTC (rev 20144)
+++ trunk/Jmol/src/org/jmol/adapter/readers/quantum/GamessUSReader.java
2014-11-27 05:38:51 UTC (rev 20145)
@@ -90,6 +90,10 @@
*/
@Override
protected boolean checkLine() throws Exception {
+
+ if (line.startsWith(" $DATA"))
+ return readInputDeck();
+
if (line.indexOf("***************") >= 0)
Logger.info(rd());
boolean isBohr;
@@ -177,6 +181,16 @@
return checkNboLine();
}
+ private boolean readInputDeck() throws Exception {
+ readLines(2);
+ asc.newAtomSet();
+ while (rd().indexOf("$END") < 0) {
+ String[] tokens = getTokens();
+ addAtomXYZSymName(tokens, 2, tokens[0], null).elementNumber = (short)
parseIntStr(tokens[1]);
+ }
+ return (continuing = false);
+ }
+
@Override
protected void readMolecularOrbitals(int headerType) throws Exception {
setCalculationType();
Modified: trunk/Jmol/src/org/jmol/adapter/readers/simple/ZMatrixReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/simple/ZMatrixReader.java
2014-11-27 05:14:30 UTC (rev 20144)
+++ trunk/Jmol/src/org/jmol/adapter/readers/simple/ZMatrixReader.java
2014-11-27 05:38:51 UTC (rev 20145)
@@ -240,6 +240,7 @@
// Jaguar input
return readBlock("&");
}
+
if (line.contains("geometry={")) {
// MolPRO via NBO6
readLines(2);
Modified: trunk/Jmol/src/org/jmol/adapter/smarter/Resolver.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/smarter/Resolver.java 2014-11-27
05:14:30 UTC (rev 20144)
+++ trunk/Jmol/src/org/jmol/adapter/smarter/Resolver.java 2014-11-27
05:38:51 UTC (rev 20145)
@@ -791,7 +791,7 @@
{ "GamessUK", "GAMESS-UK", "G A M E S S - U K" };
private final static String[] gamessUSContainsRecords =
- { "GamessUS", "GAMESS" };
+ { "GamessUS", "GAMESS", "$CONTRL" };
private final static String[] spartanBinaryContainsRecords =
{ "SpartanSmol" , "|PropertyArchive", "_spartan", "spardir", "BEGIN
Directory Entry Molecule" };
@@ -849,7 +849,7 @@
{ "GaussianFchk", "Number of point charges in /Mol/" };
private final static String[] zmatrixContainsRecords =
- { "ZMatrix", " ATOMS cartesian", "$molecule", "&zmat", "geometry={" };
+ { "ZMatrix", " ATOMS cartesian", "$molecule", "&zmat", "geometry={", "$DATA"
};
private final static String[][] headerContainsRecords =
Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2014-11-27 05:14:30 UTC
(rev 20144)
+++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2014-11-27 05:38:51 UTC
(rev 20145)
@@ -17,6 +17,7 @@
Jmol.___JmolVersion="14.3.11_2014.11.27"
+new feature: GAMESS input reader
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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