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(parent: 310d635) | patch
Fixes a complicated bug in g_anaeig.
authorDavid van der Spoel <spoel@xray.bmc.uu.se>
Fri, 16 May 2014 05:40:37 +0000 (07:40 +0200)
committerDavid van der Spoel <spoel@xray.bmc.uu.se>
Fri, 16 May 2014 05:49:15 +0000 (07:49 +0200)
commit972032bfb8cd38c863c1cb7d2bb8e33c7cc185fb
tree7a9b81fc035bb9a4b6f9e6ed7aa3c78212d4d65etree | snapshot
parent310d6352bc58c8f073d773c119a579b588828e9ecommit | diff
Fixes a complicated bug in g_anaeig.

If the number of frames for a covariance analysis is fewer than the
number of degrees of freedom, g_covar would happily print nonsense
eigenvalues in the eigenval.xvg file. This would then lead g_anaeig
to give NaN entropy values. By limiting the number of output lines in
the eigenvalue file this should be resolved. In addition a warning is
printed.

Change-Id: I01693a0fa9f3ba5b5784543a04d0d88b33a755c2
src/tools/gmx_covar.c diff | blob | history
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