[Jmol-commits] SF.net SVN: jmol: [5230] branches/bob200603/Jmol/src/org/jmol/viewer/Eval.java

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

Revision: 5230
Author:   hansonr
Date:     2006-06-16 16:28:15 -0700 (Fri, 16 Jun 2006)
ViewCVS:  http://svn.sourceforge.net/jmol/?rev=5230&view=rev

Log Message:
-----------
bob200603 eval fix for dipoles

Modified Paths:
--------------
    branches/bob200603/Jmol/src/org/jmol/viewer/Eval.java
Modified: branches/bob200603/Jmol/src/org/jmol/viewer/Eval.java
===================================================================
--- branches/bob200603/Jmol/src/org/jmol/viewer/Eval.java	2006-06-16 23:27:41 UTC (rev 5229)
+++ branches/bob200603/Jmol/src/org/jmol/viewer/Eval.java	2006-06-16 23:28:15 UTC (rev 5230)
@@ -923,9 +923,8 @@
     return (String) statement[index].value;
   }
 
-  float getSetAngstroms() throws ScriptException {
-    checkLength3();
-    Token token = statement[2];
+  float getRasmolAngstroms(int i) throws ScriptException {
+    Token token = statement[i];
     switch (token.tok) {
     case Token.integer:
       return token.intValue / 250f;
@@ -934,7 +933,7 @@
     default:
       numberExpected();
     }
-    return -1;
+    return -1; //impossible return
   }
 
   boolean getSetBoolean() throws ScriptException {
@@ -1509,7 +1508,7 @@
     int tok = statement[1].tok;
     outer: switch (tok) {
     case Token.dollarsign:
-      colorIdentifiedObject(2);
+      colorNamedObject(2);
       return;
     case Token.colorRGB:
     case Token.none:
@@ -1539,6 +1538,10 @@
     case Token.identifier:
     case Token.hydrogen:
       String str = (String) statement[1].value;
+      if (str.equalsIgnoreCase("unitcell")) {
+        colorShape(JmolConstants.SHAPE_UCCAGE, 2, "");
+        return;
+      }
       int argb = getArgbOrNoneParam(2);
       if (str.equalsIgnoreCase("dotsConvex")) {
         viewer.setShapePropertyArgb(JmolConstants.SHAPE_DOTS, "colorConvex",
@@ -1559,10 +1562,6 @@
         viewer.setSelectionArgb(argb);
         return;
       }
-      if (str.equalsIgnoreCase("unitcell")) {
-        viewer.setShapePropertyArgb(JmolConstants.SHAPE_UCCAGE, "color", argb);
-        return;
-      }
       for (int i = JmolConstants.elementNames.length; --i >= 0;) {
         if (str.equalsIgnoreCase(JmolConstants.elementNames[i])) {
           viewer.setElementArgb(i, getArgbParam(2));
@@ -1590,22 +1589,22 @@
     }
   }
 
-  void colorIdentifiedObject(int index) throws ScriptException {
+  void colorNamedObject(int index) throws ScriptException {
     // color $ whatever green
     String objectName = objectNameParameter(index);
     int shapeType = viewer.getShapeIdFromObjectName(objectName);
     if (shapeType < 0)
       objectNameExpected();
-    viewer.setShapeProperty(shapeType, "meshID", objectName);
-    colorShape(shapeType, index + 1);
+    viewer.setShapeProperty(shapeType, "thisID", objectName);
+    colorShape(shapeType, index + 1, "");
   }
 
   void colorObject(int tokObject, int itoken) throws ScriptException {
     int shapeType = getShapeType(tokObject);
-    colorShape(shapeType, itoken);
+    colorShape(shapeType, itoken, "");
   }
 
-  void colorShape(int shapeType, int itoken) throws ScriptException {
+  void colorShape(int shapeType, int itoken, String modifier) throws ScriptException {
     if (itoken >= statementLength)
       badArgumentCount();
     String translucentOrOpaque = null;
@@ -1662,10 +1661,10 @@
         invalidArgument();
       }
       viewer.loadShape(shapeType);
-      viewer.setShapeProperty(shapeType, colorOrBgcolor, colorvalue);
+      viewer.setShapeProperty(shapeType, colorOrBgcolor+modifier, colorvalue);
     }
     if (translucentOrOpaque != null)
-      viewer.setShapeProperty(shapeType, "translucency", translucentOrOpaque);
+      viewer.setShapeProperty(shapeType, "translucency"+modifier, translucentOrOpaque);
   }
 
   Hashtable variables = new Hashtable();
@@ -2516,97 +2515,106 @@
 
   void dipole() throws ScriptException {
     //dipole intWidth floatMagnitude OFFSET floatOffset {atom1} {atom2}
-    viewer.loadShape(JmolConstants.SHAPE_DIPOLES);
     String propertyName = null;
     Object propertyValue = null;
     boolean iHaveAtoms = false;
     boolean iHaveCoord = false;
-    boolean iHaveCoord2 = false;
     boolean isOffset = false;
+    boolean isOffsetSide = false;
     boolean isWidth = false;
-    boolean isNeg = false;
 
-    if (statementLength == 0) {
-      viewer.setShapeProperty(JmolConstants.SHAPE_DIPOLES, "on", null);
+    viewer.loadShape(JmolConstants.SHAPE_DIPOLES);
+    viewer.setShapeProperty(JmolConstants.SHAPE_DIPOLES, "init", null);
+    if (statementLength == 1) {
+      viewer.setShapeProperty(JmolConstants.SHAPE_DIPOLES, "thisID", null);
       return;
     }
-    viewer.setShapeProperty(JmolConstants.SHAPE_DIPOLES, "init", null);
     for (int i = 1; i < statementLength; ++i) {
       propertyName = null;
       propertyValue = null;
       Token token = statement[i];
       switch (token.tok) {
       case Token.on:
-        if (statementLength == 2)
           propertyName = "on";
         break;
       case Token.off:
-        if (statementLength == 2)
           propertyName = "off";
         break;
       case Token.delete:
-        if (statementLength == 2)
           propertyName = "delete";
         break;
-      case Token.hyphen:
-        isNeg = true;
-        continue;
       case Token.integer:
         if (isOffset) {
-          if (isNeg)
-            token.intValue = -token.intValue;
           propertyName = "dipoleOffsetPercent";
           propertyValue = new Integer(token.intValue);
           isOffset = false;
           isWidth = false;
-          isNeg = false;
+          isOffsetSide = false;
+          break;
         }
-        break;
+        // fall through
       case Token.decimal:
-        propertyName = (isWidth ? "dipoleWidth" : isOffset ? "dipoleOffset"
+        propertyName = (isWidth ? "dipoleWidth" 
+            : isOffset ? "dipoleOffset"
+            : isOffsetSide ? "offsetSide" 
             : "dipoleValue");
-        propertyValue = new Float((isNeg ? -1 : 1) * floatParameter(i));
+        propertyValue = new Float(getRasmolAngstroms(i));
         isOffset = false;
         isWidth = false;
-        isNeg = false;
+        isOffsetSide = false;
         break;
       case Token.expressionBegin:
         propertyValue = expression(statement, i);
         i = pcLastExpressionInstruction;
-        propertyName = (iHaveAtoms ? "endSet" : "startSet");
+        propertyName = (iHaveAtoms || iHaveCoord ? "endSet" : "startSet");
         iHaveAtoms = true;
         break;
       case Token.leftbrace:
         // {X, Y, Z}
         Point3f pt = getCoordinate(i, true);
         i = pcLastExpressionInstruction;
-        propertyName = (iHaveCoord ? "endCoord" : "startCoord");
+        propertyName = (iHaveAtoms || iHaveCoord ? "endCoord" : "startCoord");
         propertyValue = pt;
-        iHaveCoord2 = iHaveCoord;
         iHaveCoord = true;
         break;
+      case Token.bond:
       case Token.bonds:
         propertyName = "bonds";
         break;
       case Token.identifier:
         String cmd = (String) token.value;
+        if (cmd.equalsIgnoreCase("cross")) {
+          propertyName = "cross";
+          propertyValue = Boolean.TRUE;            
+          break;
+        }
+        if (cmd.equalsIgnoreCase("noCross")) {
+          propertyName = "cross";
+          propertyValue = Boolean.FALSE;            
+          break;
+        }
+        if (cmd.equalsIgnoreCase("calculate")) { //ignored
+          continue;
+        }
         if (cmd.equalsIgnoreCase("offset")) {
           isOffset = true;
-          break;
+          isOffsetSide = false;
+          isWidth = false;
+          continue;
         }
+        if (cmd.equalsIgnoreCase("offsetSide")) {
+          isOffsetSide = true;
+          isOffset = false;
+          isWidth = false;
+          continue;
+        }
         if (cmd.equalsIgnoreCase("width")) {
           isWidth = true;
-          break;
+          isOffset = false;
+          isOffsetSide = false;
+          continue;
         }
-        if (cmd.equalsIgnoreCase("molecular")) {
-          propertyValue = viewer.getModelDipole();
-          if (propertyValue == null)
-            break;
-          iHaveCoord2 = iHaveCoord = true;
-          propertyName = "molecular";
-          break;
-        }
-        propertyName = "dipoleID";
+        propertyName = "thisID";
         propertyValue = ((String) token.value).toLowerCase();
         break;
       default:
@@ -2616,7 +2624,7 @@
         viewer.setShapeProperty(JmolConstants.SHAPE_DIPOLES, propertyName,
             propertyValue);
     }
-    if (iHaveCoord2 || iHaveAtoms)
+    if (iHaveCoord || iHaveAtoms)
       viewer.setShapeProperty(JmolConstants.SHAPE_DIPOLES, "set", null);
   }
 
@@ -2911,8 +2919,8 @@
       Token.dots, Token.backbone, Token.trace, Token.cartoon, Token.strands,
       Token.meshRibbon, Token.ribbon, Token.rocket, Token.star, Token.axes,
       Token.boundbox, Token.unitcell, Token.frank, Token.echo, Token.hover,
-      Token.polyhedra, Token.prueba, Token.pmesh, Token.sasurface,
-      Token.isosurface, Token.draw, Token.dipole };
+      Token.polyhedra, Token.prueba, Token.dipole, 
+      Token.pmesh, Token.sasurface, Token.isosurface, Token.draw };
 
   static {
     if (shapeToks.length != JmolConstants.SHAPE_MAX) {
@@ -3306,7 +3314,8 @@
   }
 
   void setRadius() throws ScriptException {
-    viewer.setSolventProbeRadius(getSetAngstroms());
+    checkLength3();
+    viewer.setSolventProbeRadius(getRasmolAngstroms(2));
   }
 
   void setStrands() throws ScriptException {
@@ -3451,6 +3460,7 @@
         pickingMode = JmolConstants.PICKING_COORD;
         break;
       case Token.bond:
+      case Token.bonds:
         pickingMode = JmolConstants.PICKING_BOND;
         break;
       case Token.atom:
@@ -3758,7 +3768,7 @@
           propertyValue = Boolean.FALSE;
           break;
         }
-        propertyName = "meshID";
+        propertyName = "thisID";
         break;
       case Token.string:
         String filename = (String) statement[i].value;
@@ -3835,7 +3845,7 @@
       //System.out.println("draw: "+statement[i]);
       switch (token.tok) {
       case Token.identifier:
-        propertyName = "meshID";
+        propertyName = "thisID";
         propertyValue = token.value;
         String str = (String) token.value;
         if (str.equalsIgnoreCase("FIXED")) {
@@ -4142,6 +4152,10 @@
           i = pcLastExpressionInstruction;
           break;
         }
+        if (str.equalsIgnoreCase("REMAPPABLE")) {
+          propertyName = "remappable";
+          break;
+        }
         if (str.equalsIgnoreCase("EXCENTRICITY")) {
           propertyName = "anisotropy";
           propertyValue = getCoordinate(i + 1, false);
@@ -4217,7 +4231,7 @@
         propertyValue = token.value;
       //fall through
       case Token.all:
-        propertyName = "meshID";
+        propertyName = "thisID";
         break;
       case Token.string:
         String filename = (String) token.value;


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