Relative entropy as density similarity measure
authorChristian Blau <cblau@gwdg.de>
Thu, 5 Sep 2019 14:45:17 +0000 (16:45 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Mon, 9 Sep 2019 12:37:07 +0000 (14:37 +0200)
commiteb590a14a45f0a92c2c4ea7d60cac53070660b4d
treec19d6bb01d588c564a56b4eb2ec605fc6485d633
parentb3e33adabc0f27eecba4d653bf807b5126f8dbcb
Relative entropy as density similarity measure

Adds a new density similarity measure that uses the relative entropy of
two densities to compare them to one another. Also adds the gradient of
this measure.

refs #2282

Change-Id: I3be18ec3fad3c2551ce7c9fe896dc257d5789cdf
src/gromacs/math/densityfit.cpp
src/gromacs/math/densityfit.h
src/gromacs/math/tests/densityfit.cpp
src/gromacs/math/tests/refdata/DensitySimilarityTest_RelativeEntropyGradientIsCorrect.xml [new file with mode: 0644]