biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: 198bc2a) | patch
Fixes bug in gmx solvate with -shell that yielded 0 SOL.
authorDavid van der Spoel <spoel@xray.bmc.uu.se>
Fri, 10 Feb 2017 06:43:44 +0000 (07:43 +0100)
committerDavid van der Spoel <davidvanderspoel@gmail.com>
Mon, 27 Feb 2017 19:24:32 +0000 (20:24 +0100)
commit54d906f155299a4b1ceeafaa6ceca1a022beb913
treecf77afb57e176c3330b530abb646a57f09e6ed60tree | snapshot
parent198bc2a9f8ec85064839cb702365fc8ed556d8a0commit | diff
Fixes bug in gmx solvate with -shell that yielded 0 SOL.

In the transition from genbox to the new solvate.cpp some
incorrect logic was introduced.

Added test for -shell.

Implemented test for conf files that check the title and
number of atoms. In principle this could be extended to
other structure files.

Fixes #2119

Change-Id: I88feef55f33c7076b9c27a9831ee04d890333b76
src/gromacs/gmxpreprocess/solvate.cpp diff | blob | history
src/gromacs/gmxpreprocess/tests/refdata/SolvateTest_cs_box_Works.xml [new file with mode: 0644] blob
src/gromacs/gmxpreprocess/tests/refdata/SolvateTest_cs_cp_Works.xml [new file with mode: 0644] blob
src/gromacs/gmxpreprocess/tests/refdata/SolvateTest_cs_cp_p_Works.xml [new file with mode: 0644] blob
src/gromacs/gmxpreprocess/tests/refdata/SolvateTest_shell_Works.xml [new file with mode: 0644] blob
src/gromacs/gmxpreprocess/tests/solvate.cpp diff | blob | history
src/testutils/CMakeLists.txt diff | blob | history
src/testutils/conftest.cpp [new file with mode: 0644] blob
src/testutils/conftest.h [new file with mode: 0644] blob
Local GROMACS mirror with custom stuff