Revision: 18365
http://sourceforge.net/p/jmol/code/18365
Author: hansonr
Date: 2013-06-27 07:57:27 +0000 (Thu, 27 Jun 2013)
Log Message:
-----------
___JmolVersion="13.1.17_dev_2013.06.26"
new feature: CASTEP reader filter option q=all
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/adapter/readers/xtal/CastepReader.java
Modified: trunk/Jmol/src/org/jmol/adapter/readers/xtal/CastepReader.java
===================================================================
--- trunk/Jmol/src/org/jmol/adapter/readers/xtal/CastepReader.java
2013-06-26 22:26:39 UTC (rev 18364)
+++ trunk/Jmol/src/org/jmol/adapter/readers/xtal/CastepReader.java
2013-06-27 07:57:27 UTC (rev 18365)
@@ -59,14 +59,18 @@
* CASTEP (http://www.castep.org) .cell file format relevant section of .cell
* file are included as comments below
*
- * preliminary .castep, .phonon frequency reader -- hans...@stolaf.edu 9/2011
-- Many
- * thanks to Keith Refson for his assistance with this implementation -- atom's
- * mass is encoded as bfactor -- FILTER options include "q=n" where n is an
- * integer or "q={1/4 1/4 0}" -- for non-simple fractions, you must use the
- * exact form of the wavevector description: -- load "xxx.phonon" FILTER
- * "q=(-0.083333 0.083333 0.500000) -- for simple fractions, you can also just
- * specify SUPERCELL {a b c} where -- the number of cells matches a given
- * wavevector -- SUPERCELL {4 4 1}, for example
+ * preliminary .castep, .phonon frequency reader
+ * -- hans...@stolaf.edu 9/2011
+ * -- Many thanks to Keith Refson for his assistance with this implementation
+ * -- atom's mass is encoded as bfactor
+ * -- FILTER options include
+ * "q=n" where n is an integer
+ * "q={1/4 1/4 0}"
+ * "q=ALL"
+ * -- for non-simple fractions, you must use the exact form of the wavevector
description:
+ * -- load "xxx.phonon" FILTER "q=(-0.083333 0.083333 0.500000)
+ * -- for simple fractions, you can also just specify SUPERCELL {a b c} where
+ * the number of cells matches a given wavevector -- SUPERCELL {4 4 1},
for example
*
* note: following was never implemented?
*
@@ -103,6 +107,8 @@
private String chargeType = "MULL";
+ private boolean isAllQ;
+
@Override
public void initializeReader() throws Exception {
if (filter != null) {
@@ -113,7 +119,8 @@
}
filter = filter.replace('(', '{').replace(')', '}');
filter = TextFormat.simpleReplace(filter, " ", " ");
- if (filter.indexOf("{") >= 0)
+ isAllQ = (filter.indexOf("Q=ALL") >= 0);
+ if (!isAllQ && filter.indexOf("{") >= 0)
setDesiredQpt(filter.substring(filter.indexOf("{")));
filter = TextFormat.simpleReplace(filter, "-PT", "");
}
@@ -714,13 +721,13 @@
fcoord = qtoks;
else
fcoord = "{" + fcoord + "}";
- boolean isOK = false;
+ boolean isOK = isAllQ;
boolean isSecond = (tokens[1].equals(lastQPt));
qpt2 = (isSecond ? qpt2 + 1 : 1);
lastQPt = tokens[1];
//TODO not quite right: can have more than two options.
- if (filter != null && checkFilterKey("Q=")) {
+ if (!isOK && filter != null && checkFilterKey("Q=")) {
// check for an explicit q=n or q={1/4 1/2 1/4}
if (desiredQpt != null) {
v.sub2(desiredQpt, qvec);
@@ -757,7 +764,7 @@
return;
if (!isOK && (ptSupercell == null) == !isGammaPoint)
return;
- if (havePhonons)
+ if (havePhonons && !isAllQ)
return;
havePhonons = true;
String qname = "q=" + lastQPt + " " + fcoord;
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
