From: <ha...@us...> - 2012-02-21 05:16:22
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Revision: 16820 http://jmol.svn.sourceforge.net/jmol/?rev=16820&view=rev Author: hansonr Date: 2012-02-21 05:16:16 +0000 (Tue, 21 Feb 2012) Log Message: ----------- Modified Paths: -------------- trunk/Jmol/src/org/jmol/adapter/readers/cifpdb/PdbReader.java Modified: trunk/Jmol/src/org/jmol/adapter/readers/cifpdb/PdbReader.java =================================================================== --- trunk/Jmol/src/org/jmol/adapter/readers/cifpdb/PdbReader.java 2012-02-21 05:01:32 UTC (rev 16819) +++ trunk/Jmol/src/org/jmol/adapter/readers/cifpdb/PdbReader.java 2012-02-21 05:16:16 UTC (rev 16820) @@ -354,7 +354,12 @@ anisou[0] += resid; anisou[1] += resid; anisou[2] += resid; - entry.getKey().ellipsoid[1] = symmetry.getEllipsoid(anisou); + entry.getKey().ellipsoid[1] = symmetry.getEllipsoid(anisou); + System.out.println("TLS-U: " + Escape.escape(anisou)); + anisou = (entry.getKey().anisoBorU); + if (anisou != null) + System.out.println("ANISOU: " + Escape.escape(anisou)); + } tlsU = null; } @@ -1597,6 +1602,8 @@ + L[0][1] * xz - S[1][1] * x + S[2][2] * x + S[0][1] * y - S[0][2] * z; anisou[6] = 12; // macromolecular Cartesian anisou[7] = bresidual; + if (Float.isNaN(bresidual)) + System.out.println("hmm"); if (tlsU == null) tlsU = new Hashtable<Atom, float[]>(); This was sent by the SourceForge.net collaborative development platform, the world's largest Open Source development site. |