[Jmol-commits] SF.net SVN: jmol:[18423] trunk/Jmol/src/org/jmol/adapter

[hansonr]

Revision: 18423
          http://sourceforge.net/p/jmol/code/18423
Author:   hansonr
Date:     2013-07-04 20:35:15 +0000 (Thu, 04 Jul 2013)
Log Message:
-----------


Modified Paths:
--------------
    trunk/Jmol/src/org/jmol/adapter/readers/xtal/MagResReader.java
    trunk/Jmol/src/org/jmol/adapter/smarter/Resolver.java

Modified: trunk/Jmol/src/org/jmol/adapter/readers/xtal/MagResReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/xtal/MagResReader.java      
2013-07-04 14:23:26 UTC (rev 18422)
+++ trunk/Jmol/src/org/jmol/adapter/readers/xtal/MagResReader.java      
2013-07-04 20:35:15 UTC (rev 18423)
@@ -280,6 +280,15 @@
       return true;
     }
     boolean isIsc = id.startsWith("isc");
+    if (tokens.length == 10) {
+      // raw vector - you get ONE
+      magresUnits.remove(id);
+      float[] data = new float[9];
+      for (int i = 0; i < 9;)
+        data[i] = parseFloatStr(tokens[++i]);
+      Logger.info("Magres reader creating magres_" + id + ": " + 
Escape.eAF(data));
+      atomSetCollection.setAtomSetAuxiliaryInfo("magres_" + id, data);
+    }
     String atomName1 = getAtomName(tokens[1], tokens[2]);
     int pt = 3;
     String atomName2 = (isIsc ? getAtomName(tokens[pt++], tokens[pt++]) : 
null);

Modified: trunk/Jmol/src/org/jmol/adapter/smarter/Resolver.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/smarter/Resolver.java       2013-07-04 
14:23:26 UTC (rev 18422)
+++ trunk/Jmol/src/org/jmol/adapter/smarter/Resolver.java       2013-07-04 
20:35:15 UTC (rev 18423)
@@ -47,7 +47,7 @@
                  "WebMO;",
     "pymol.", ";PyMOL;",
     "simple.", 
";Alchemy;Ampac;Cube;FoldingXyz;GhemicalMM;HyperChem;Jme;Mopac;MopacArchive;ZMatrix;",
 
-    "xtal.", 
";Aims;Castep;Crystal;Dmol;Espresso;Gulp;MagRes;Shelx;Siesta;VaspOutcar;VaspPoscar;Wien2k;Xcrysden;"
+    "xtal.", 
";Aims;Castep;Crystal;Dmol;Espresso;Gulp;Magres;Shelx;Siesta;VaspOutcar;VaspPoscar;Wien2k;Xcrysden;"
   };
   
   public final static String getReaderClassBase(String type) {
@@ -722,8 +722,8 @@
   private final static String[] zMatrixFileStartRecords =
   {"ZMatrix", "#ZMATRIX"};
   
-  private final static String[] magResFileStartRecords =
-  {"MagRes", "# magres", "#$magres"};
+  private final static String[] magresFileStartRecords =
+  {"Magres", "#$magres"};
 
   private final static String[] pymolStartRecords =
   {"PyMOL", "}q" };
@@ -731,7 +731,7 @@
   private final static String[][] fileStartsWithRecords =
   { sptContainsRecords, cubeFileStartRecords, mol2Records, 
webmoFileStartRecords, 
     moldenFileStartRecords, dcdFileStartRecords, tlsDataOnlyFileStartRecords,
-    zMatrixFileStartRecords, magResFileStartRecords, pymolStartRecords };
+    zMatrixFileStartRecords, magresFileStartRecords, pymolStartRecords };
 
   ////////////////////////////////////////////////////////////////
   // these test lines that startWith one of these strings

This was sent by the SourceForge.net collaborative development platform, the 
world's largest Open Source development site.


------------------------------------------------------------------------------
This SF.net email is sponsored by Windows:

Build for Windows Store.

http://p.sf.net/sfu/windows-dev2dev
_______________________________________________
Jmol-commits mailing list
Jmol-commits@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-commits