[Jmol-commits] SF.net SVN: jmol:[20021] trunk/Jmol/src/org/jmol

[<ha...@us...>]

Revision: 20021
          http://sourceforge.net/p/jmol/code/20021
Author:   hansonr
Date:     2014-09-23 09:58:49 +0000 (Tue, 23 Sep 2014)
Log Message:
-----------
Jmol.___JmolVersion="14.3.7_2014.09.23"

new feature: label %O
 -- lists all symmetry operators leading to this position (as a string)
 -- if more than one operator (contains a comma), this is a special position
 -- same as %[symmetry] but just a simple list of operators

Modified Paths:
--------------
    trunk/Jmol/src/org/jmol/modelset/Atom.java
    trunk/Jmol/src/org/jmol/modelset/LabelToken.java
    trunk/Jmol/src/org/jmol/viewer/Jmol.properties

Modified: trunk/Jmol/src/org/jmol/modelset/Atom.java
===================================================================
--- trunk/Jmol/src/org/jmol/modelset/Atom.java	2014-09-22 14:44:37 UTC (rev 20020)
+++ trunk/Jmol/src/org/jmol/modelset/Atom.java	2014-09-23 09:58:49 UTC (rev 20021)
@@ -718,7 +718,7 @@
      return 0;
    }
    
-   String getSymmetryOperatorList() {
+   String getSymmetryOperatorList(boolean isAll) {
     String str = "";
     ModelSet f = group.chain.model.ms;
     int nOps = f.getModelSymmetryCount(mi);
@@ -727,10 +727,18 @@
     int[] cellRange = f.getModelCellRange(mi);
     int pt = nOps;
     int n = (cellRange == null ? 1 : cellRange.length);
+    BS bs = (isAll ? null : new BS());
     for (int i = 0; i < n; i++)
       for (int j = 0; j < nOps; j++)
         if (atomSymmetry.get(pt++))
-          str += "," + (j + 1) + "" + cellRange[i];
+          if (isAll) {
+            str += "," + (j + 1) + cellRange[i];
+          } else {
+            bs.set(j + 1);
+          }
+    if (!isAll)
+      for (int i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1))
+        str += "," + i;
     return (str.length() == 0 ? "" : str.substring(1));
   }
    
@@ -1486,7 +1494,7 @@
     case T.symbol:
       return getElementSymbolIso(false);
     case T.symmetry:
-      return getSymmetryOperatorList();
+      return getSymmetryOperatorList(true);
     }
     return ""; 
   }

Modified: trunk/Jmol/src/org/jmol/modelset/LabelToken.java
===================================================================
--- trunk/Jmol/src/org/jmol/modelset/LabelToken.java	2014-09-22 14:44:37 UTC (rev 20020)
+++ trunk/Jmol/src/org/jmol/modelset/LabelToken.java	2014-09-23 09:58:49 UTC (rev 20021)
@@ -95,7 +95,7 @@
   // and then also added in appendTokenValue()
   // and also in Eval, to atomProperty()
 
-  final private static String labelTokenParams = "AaBbCcDEefGgIiLlMmNnoPpQqRrSsTtUuVvWXxxYyyZzz%%%gqW";
+  final private static String labelTokenParams = "AaBbCcDEefGgIiLlMmNnOoPpQqRrSsTtUuVvWXxxYyyZzz%%%gqW";
   final private static int[] labelTokenIds = {
       /* 'A' */T.altloc,
       /* 'a' */T.atomname,
@@ -117,6 +117,7 @@
       /* 'm' */T.group1,
       /* 'N' */T.molecule,
       /* 'n' */T.group,
+      /* 'O' */'O', // all symmetry operators
       /* 'o' */T.symmetry,
       /* 'P' */T.partialcharge,
       /* 'p' */T.psi,
@@ -524,6 +525,9 @@
       case T.model:
         strT = atom.getModelNumberForLabel();
         break;
+      case 'O':
+        strT = atom.getSymmetryOperatorList(false);
+        break;
       case T.occupancy:
         strT = "" + atom.atomPropertyInt(t.tok);
         break;

Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/Jmol.properties	2014-09-22 14:44:37 UTC (rev 20020)
+++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties	2014-09-23 09:58:49 UTC (rev 20021)
@@ -19,8 +19,15 @@
 TODO: vibration on with modulation and occupancy could animate occupancy
 
 
-Jmol.___JmolVersion="14.3.7_2014.09.22"
+Jmol.___JmolVersion="14.3.7_2014.09.23"
 
+new feature: label %O
+ -- lists all symmetry operators leading to this position (as a string)
+ -- if more than one operator (contains a comma), this is a special position
+ -- same as %[symmetry] but just a simple list of operators
+
+JmolVersion="14.3.7_2014.09.22"
+
 FEATURE CHANGE: atoms without vibration will no longer report out as vxyz = {0 0 0} or vx = 0
  -- print {atomno=3}.vxyz and {*}.vxyz.all will report -1
 	instead of {vx vy vz} when atom does not have a vibration

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