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(parent: 8e44d9c) | patch
Fix g_energy average/RMSD bug
authorBerk Hess <hess@kth.se>
Mon, 22 Jun 2015 14:50:53 +0000 (16:50 +0200)
committerBerk Hess <hess@kth.se>
Mon, 22 Jun 2015 20:11:43 +0000 (22:11 +0200)
commit83283df8937e8419452929b76dbedac9e0e90dd5
tree85b2162a5e16021afbedf7b05e6a9794fb9c00bdtree | snapshot
parent8e44d9c7836a1b7856b2d13eac84b05c62039758commit | diff
Fix g_energy average/RMSD bug

Made g_energy produce correct output for energy files from continued
and appended runs with nstcalcenergy=nstenergy. In that case a count
in the energy file is/was incorrect, but that entry is actually not
necessary for determining the average and RMSD of energy terms. The
RMSD would be NaN and the average would be off in the last decimal.

Fixes #1342.

Change-Id: I82007bfe508023e1c1e17366e10f76bc4470d238
src/tools/gmx_energy.c diff | blob | history
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