From: <pie...@us...> - 2011-09-02 12:58:05
|
Revision: 16014 http://jmol.svn.sourceforge.net/jmol/?rev=16014&view=rev Author: pierocanepa Date: 2011-09-02 12:57:58 +0000 (Fri, 02 Sep 2011) Log Message: ----------- Modified Paths: -------------- trunk/Jmol/src/org/jmol/adapter/readers/xtal/DmolReader.java Modified: trunk/Jmol/src/org/jmol/adapter/readers/xtal/DmolReader.java =================================================================== --- trunk/Jmol/src/org/jmol/adapter/readers/xtal/DmolReader.java 2011-09-01 05:13:13 UTC (rev 16013) +++ trunk/Jmol/src/org/jmol/adapter/readers/xtal/DmolReader.java 2011-09-02 12:57:58 UTC (rev 16014) @@ -60,7 +60,6 @@ } private void setSymmetry() throws Exception { - applySymmetryAndSetTrajectory(); setSpaceGroupName("P1"); setFractionalCoordinates(false); } @@ -100,6 +99,7 @@ float z = parseFloat(tokens[3]) * ANGSTROMS_PER_BOHR; atom.set(x, y, z); } + applySymmetryAndSetTrajectory(); } private void readEnergy() throws Exception { @@ -138,7 +138,7 @@ String newLine = ""; int lastAtomCount = 0; int atomCount = atomSetCollection.getAtomCount(); - + /// This removes extra info in lines like 1: -16.6 2: -0.5 3: while (readLine() != null && line.contains(":")) { lineFrag += line; String[] freqFrag = getTokens(lineFrag); @@ -175,10 +175,10 @@ } readLine(); - readLine(); fillFrequencyData(iAtom0, atomCount, lastAtomCount, ignore, false, 6, 12, null); readLine(); + } } This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |