Revision: 20313
http://sourceforge.net/p/jmol/code/20313
Author: hansonr
Date: 2015-02-22 18:02:05 +0000 (Sun, 22 Feb 2015)
Log Message:
-----------
Jmol.___JmolVersion="14.3.12_2015.02.22"
bug fix: minimizer treats hydrogen bonds as covalent single bonds
Modified Paths:
--------------
trunk/Jmol/src/org/jmol/minimize/Minimizer.java
trunk/Jmol/src/org/jmol/viewer/Jmol.properties
trunk/Jmol/src/org/jmol/viewer/PropertyManager.java
Modified: trunk/Jmol/src/org/jmol/minimize/Minimizer.java
===================================================================
--- trunk/Jmol/src/org/jmol/minimize/Minimizer.java 2015-02-22 17:59:57 UTC
(rev 20312)
+++ trunk/Jmol/src/org/jmol/minimize/Minimizer.java 2015-02-22 18:02:05 UTC
(rev 20313)
@@ -364,6 +364,9 @@
}
int bondOrder = bond.getCovalentOrder();
switch (bondOrder) {
+ case 0:
+ // hydrogen bond
+ continue;
case 1:
case 2:
case 3:
Modified: trunk/Jmol/src/org/jmol/viewer/Jmol.properties
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2015-02-22 17:59:57 UTC
(rev 20312)
+++ trunk/Jmol/src/org/jmol/viewer/Jmol.properties 2015-02-22 18:02:05 UTC
(rev 20313)
@@ -15,8 +15,10 @@
TODO: remove HTML5 dependency on synchronous file loading (check SCRIPT
command for problems)
TODO: implement SHOW IMAGE in JavaScript/Browser
-Jmol.___JmolVersion="14.3.12_2015.02.21"
+Jmol.___JmolVersion="14.3.12_2015.02.22"
+bug fix: minimizer treats hydrogen bonds as covalent single bonds
+
new feature: Windows BMP image reading
new feature: (application only) show IMAGE
Modified: trunk/Jmol/src/org/jmol/viewer/PropertyManager.java
===================================================================
--- trunk/Jmol/src/org/jmol/viewer/PropertyManager.java 2015-02-22 17:59:57 UTC
(rev 20312)
+++ trunk/Jmol/src/org/jmol/viewer/PropertyManager.java 2015-02-22 18:02:05 UTC
(rev 20313)
@@ -1743,7 +1743,6 @@
LabelToken[] tokens;
P3 ptTemp = new P3();
Object[] o = new Object[] { ptTemp };
- String xyzFormat = "%8.3p%8.3p%8.3p";
Quat q = (doTransform ? vwr.tm.getRotationQ() : null);
for (int i = bs.nextSetBit(0); i >= 0; i = bs.nextSetBit(i + 1)) {
Atom a = atoms[i];
@@ -1785,7 +1784,10 @@
+ LabelToken.formatLabelAtomArray(vwr, a, tokens, '\0', null, ptTemp)
+ (XX.length() == 1 ? " " + XX : XX.substring(0, 2)) + " ";
getPointTransf(-1, vwr.ms, a, q, ptTemp);
- XX = PT.rep(XX, "_XYZ_", PT.sprintf(xyzFormat, "p", o));
+ String xyz = PT.sprintf("%8.3p%8.3p%8.3p", "p", o);
+ if (xyz.length() > 24)
+ xyz = PT.sprintf("%8.2p%8.2p%8.2p", "p", o);
+ XX = PT.rep(XX, "_XYZ_", xyz);
lines.addLast(XX);
}
Map<Integer, Integer> map = new Hashtable<Integer, Integer>();
This was sent by the SourceForge.net collaborative development platform, the
world's largest Open Source development site.
------------------------------------------------------------------------------
Download BIRT iHub F-Type - The Free Enterprise-Grade BIRT Server
from Actuate! Instantly Supercharge Your Business Reports and Dashboards
with Interactivity, Sharing, Native Excel Exports, App Integration & more
Get technology previously reserved for billion-dollar corporations, FREE
http://pubads.g.doubleclick.net/gampad/clk?id=190641631&iu=/4140/ostg.clktrk
_______________________________________________
Jmol-commits mailing list
Jmol-commits@lists.sourceforge.net
https://lists.sourceforge.net/lists/listinfo/jmol-commits
