biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: 9f432ab) | patch
Split off entropy calculation to separate file.
authorDavid van der Spoel <spoel@xray.bmc.uu.se>
Fri, 29 Dec 2017 20:56:09 +0000 (21:56 +0100)
committerDavid van der Spoel <spoel@xray.bmc.uu.se>
Fri, 16 Mar 2018 12:56:54 +0000 (13:56 +0100)
commit8f33f6c8c37c92419a882158a85599013d5e8e5d
tree8ddba4591b2afe7f4909e122292ed62135f5fa7dtree | snapshot
parent9f432aba6770af968f5a4d540249506a2f23e9b3commit | diff
Split off entropy calculation to separate file.

The calculation of the quasiharmonic entropy or the one
through the Schlitter formula has some popularity. In
order to allow computation from a normal mode analysis
as well as from a PCA (essential dynamics analysis) the
code was split off into a separate file. Proper documentation
and five tests are provided as well. Minor cleanups
were done as well.

Change-Id: Ic5e4feab6a304946947d6e69be75c06b46aff75c
src/gromacs/gmxana/entropy.cpp [new file with mode: 0644] blob
src/gromacs/gmxana/entropy.h [new file with mode: 0644] blob
src/gromacs/gmxana/gmx_anaeig.cpp diff | blob | history
src/gromacs/gmxana/gmx_nmeig.cpp diff | blob | history
src/gromacs/gmxana/tests/CMakeLists.txt diff | blob | history
src/gromacs/gmxana/tests/entropy.cpp [new file with mode: 0644] blob
src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_200_Linear.xml [new file with mode: 0644] blob
src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_200_NoLinear.xml [new file with mode: 0644] blob
src/gromacs/gmxana/tests/refdata/Entropy_QuasiHarmonic_300_NoLinear.xml [new file with mode: 0644] blob
src/gromacs/gmxana/tests/refdata/Entropy_Schlitter_300_Linear.xml [new file with mode: 0644] blob
src/gromacs/gmxana/tests/refdata/Entropy_Schlitter_300_NoLinear.xml [new file with mode: 0644] blob
Local GROMACS mirror with custom stuff