Revision: 5142
Author: hansonr
Date: 2006-05-18 20:25:44 -0700 (Thu, 18 May 2006)
ViewCVS: http://svn.sourceforge.net/jmol/?rev=5142&view=rev
Log Message:
-----------
bob200603 10.x.03 fractional coordinates finalization/code clean-up.
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 2006-05-19
01:36:34 UTC (rev 5141)
+++ branches/bob200603/Jmol/src/org/jmol/viewer/Eval.java 2006-05-19
03:25:44 UTC (rev 5142)
@@ -1379,9 +1379,7 @@
if (statement[1].tok == Token.leftbrace) {
//center { x y z }
- Point3f pt = getCoordinate(1);
- if (coordinatesAreFractional)
- viewer.convertFractionalCoordinates(pt);
+ Point3f pt = getCoordinate(1, true);
viewer.setNewRotationCenter(pt);
return;
}
@@ -1390,12 +1388,12 @@
}
boolean coordinatesAreFractional;
- Point3f getCoordinate(int i) throws ScriptException {
- coordinatesAreFractional = false;
+ Point3f getCoordinate(int i, boolean allowFractional) throws ScriptException
{
// syntax: {1/2, 1/2, 1/3} or {0.5/, 0.5, 0.5}
// ONE fractional sign anywhere is enough to make ALL fractional;
// denominator of 1 can be implied;
// commas not necessary if denominator is present or not a fraction
+ coordinatesAreFractional = false;
if (statement[i++].tok != Token.leftbrace)
coordinateExpected();
Point3f pt = new Point3f();
@@ -1407,11 +1405,15 @@
break;
}
}
+ if (coordinatesAreFractional && ! allowFractional)
+ evalError("fractional coordinates are not allowed in this context");
pt.x = coordinateValue(i);
pt.y = coordinateValue(++pcLastExpressionInstruction);
pt.z = coordinateValue(++pcLastExpressionInstruction);
if (statement[++pcLastExpressionInstruction].tok != Token.rightbrace)
coordinateExpected();
+ if (coordinatesAreFractional)
+ viewer.convertFractionalCoordinates(pt);
return pt;
}
@@ -1673,7 +1675,7 @@
if (statement[i].tok == Token.integer)
params[0] = statement[i++].intValue;
if (statement[i].tok == Token.leftbrace) {
- unitCells = getCoordinate(i);
+ unitCells = getCoordinate(i, false);
params[1] = (int) unitCells.x;
params[2] = (int) unitCells.y;
params[3] = (int) unitCells.z;
@@ -1851,9 +1853,14 @@
* spin 10 (atomno=1)(atomno=2)
* spin 20 {0 0 0} {1 1 1}
*
+ * spin INTERNAL 20 {0 0 0} {1 1 1}
+ *
* The INTERNAL keyword indicates that spins or rotations are to be
* carried out in the internal molecular coordinate frame, not the
- * fixed room frame.
+ * fixed room frame. When fractional coordinates are indicated,
+ * INTERNAL is automatically selected and need not be indicated:
+ *
+ * spin 20 {0 0 0/} {1 1 1/}
*
* In association with this, TransformManager and associated functions
* are TOTALLY REWRITTEN and consolideated. It is VERY clean now - just
@@ -1914,13 +1921,15 @@
break;
case Token.leftbrace:
// {X, Y, Z}
- Point3f pt = getCoordinate(i); //fractional spin?
+ Point3f pt = getCoordinate(i, true);
+ if (coordinatesAreFractional)
+ isInternal = true;
i = pcLastExpressionInstruction;
if (isAxisAngle) {
- if (axesOrientationRasmol)
- pt.y = -pt.y;
- rotAxis.set(pt);
- isAxisAngle = false;
+ if (axesOrientationRasmol)
+ pt.y = -pt.y;
+ rotAxis.set(pt);
+ isAxisAngle = false;
} else {
points[nPoints++].set(pt);
}
@@ -2427,9 +2436,7 @@
break;
case Token.leftbrace:
// {X, Y, Z}
- Point3f pt = getCoordinate(i); //fractional dipole point?
- if (coordinatesAreFractional)
- viewer.convertFractionalCoordinates(pt);
+ Point3f pt = getCoordinate(i, true);
i = pcLastExpressionInstruction;
propertyName = (iHaveCoord ? "endCoord" : "startCoord");
propertyValue = pt;
@@ -2949,7 +2956,7 @@
int i = statement[2].intValue;
pt = new Point3f(i, i, i);
} else {
- pt = getCoordinate(2);
+ pt = getCoordinate(2, false);
}
viewer.setDefaultLattice(pt);
} else if
(((String)statement[1].value).equalsIgnoreCase("defaultLoadScript")) {
@@ -3490,9 +3497,7 @@
int i = 2;
if (statement[2].tok == Token.leftbrace) {
// {X, Y, Z}
- pt = getCoordinate(2);
- if (coordinatesAreFractional)
- viewer.convertFractionalCoordinates(pt);
+ pt = getCoordinate(2, true);
i = pcLastExpressionInstruction + 1;
} else {
pt = new Point3f(floatParameter(i++), floatParameter(i++),
@@ -3681,9 +3686,7 @@
break;
case Token.leftbrace:
// {X, Y, Z}
- Point3f pt = getCoordinate(i);
- if (coordinatesAreFractional)
- viewer.convertFractionalCoordinates(pt);
+ Point3f pt = getCoordinate(i, true);
i = pcLastExpressionInstruction;
propertyName = "coord";
propertyValue = pt;
@@ -3868,9 +3871,7 @@
pt.y = floatParameter(3);
pt.z = floatParameter(4);
} else if (statement[2].tok == Token.leftbrace) {
- pt = getCoordinate(2);
- if (coordinatesAreFractional)
- viewer.convertFractionalCoordinates(pt);
+ pt = getCoordinate(2, true);
}
viewer.setCenter(relativeTo, pt);
}
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