Revision: 18614
http://sourceforge.net/p/jmol/code/18614
Author: hansonr
Date: 2013-08-22 05:13:37 +0000 (Thu, 22 Aug 2013)
Log Message:
-----------
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/util/Tensor.java
Modified: trunk/Jmol/src/org/jmol/util/Tensor.java
===================================================================
--- trunk/Jmol/src/org/jmol/util/Tensor.java 2013-08-22 05:06:08 UTC (rev
18613)
+++ trunk/Jmol/src/org/jmol/util/Tensor.java 2013-08-22 05:13:37 UTC (rev
18614)
@@ -180,7 +180,7 @@
case 5: // value
return Float.valueOf(eigenValues[2]);
case 6: // isotropy
- return Float.valueOf(iso());
+ return Float.valueOf(isotropy());
case 7: // anisotropy
// Anisotropy, defined as Vzz-(Vxx+Vyy)/2
return Float.valueOf(anisotropy());
@@ -216,6 +216,8 @@
}
}
+ // isotropy = (e2 + e1 + e0)/3
+ //
// | | |
// | | |
// e2 e1 e0
@@ -227,18 +229,18 @@
*
* @return isotropy
*/
- public float iso() {
+ public float isotropy() {
return (eigenValues[0] + eigenValues[1] + eigenValues[2]) / 3;
}
+ // span = |e2 - e0|
+ //
// | | |
// | | |
// e2 e1 e0
// |---------------------------|
// span
//
- // span = |e2 - e0|
- //
/**
* width of the signal; |e2 - e0|
@@ -249,18 +251,16 @@
return Math.abs(eigenValues[2] - eigenValues[0]);
}
-
-
+ // skew = 3 (e1 - iso) / span
+ //
// | | |
- // | | |
- // e2 | e1 e0
- // iso
+ // | iso | |
+ // e2 | e1 e0
+ // e1 - iso |->
//
// |---------------------------|
// span
//
- // skew = 3 (e1 - iso) / span
- //
// or 0 if 0/0
/**
@@ -269,7 +269,7 @@
* @return range [-1, 1]
*/
public float skew() {
- return (span() == 0 ? 0 : 3 * (eigenValues[1] - iso()) / span());
+ return (span() == 0 ? 0 : 3 * (eigenValues[1] - isotropy()) / span());
}
@@ -306,17 +306,17 @@
* @return unitless number
*
*/
- public float redAniso() {
+ public float reducedAnisotropy() {
return anisotropy() * 2 / 3; // = eigenValues[2]-iso();
}
- // asymmetry = d10/ra
+ // asymmetry = (e1 - e0)/(e2 - iso)
//
// | | |
// | | |
// e2 iso e1 e0
// <--------------| <--------|
- // ra d10
+ // (e2 - iso) (e1 - e0)
// or 0 when 0/0
/**
@@ -325,7 +325,7 @@
* @return range [0,1]
*/
public float asymmetry() {
- return span() == 0 ? 0 : (eigenValues[1] - eigenValues[0]) / redAniso();
+ return span() == 0 ? 0 : (eigenValues[1] - eigenValues[0]) /
reducedAnisotropy();
}
public static Tensor copyTensor(Tensor t0) {
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