Fix gmx solvate topology updating
authorKevin Boyd <kevin.boyd@uconn.edu>
Thu, 2 Aug 2018 01:33:19 +0000 (21:33 -0400)
committerErik Lindahl <erik.lindahl@gmail.com>
Mon, 6 Aug 2018 12:21:02 +0000 (14:21 +0200)
commit9931becca91d465ef16aa522559f3ed782c20069
treeb7666ed299c1ea3a52b130d41ec22cfcb80a2f9d
parent9801bd62d0e3f25903b113c69796f35907345679
Fix gmx solvate topology updating

The topology update of gmx solvate was hardcoded to SOL molecules
(and some of the reported quantities also registered HOH and WAT).

Changed to allow updates based on any solvent molecule information.

Also, now allows for updates with multiple solvent molecule types
in the input solvent configuration

Added test case for topology update with multiple solvents

fixes #1929

Change-Id: If506e0f509c8a25cb615fb8d3f15b4dfdb239afa
src/gromacs/gmxpreprocess/solvate.cpp
src/gromacs/gmxpreprocess/tests/mixed_solvent.gro [new file with mode: 0644]
src/gromacs/gmxpreprocess/tests/refdata/SolvateTest_update_Topology_Works.xml [new file with mode: 0644]
src/gromacs/gmxpreprocess/tests/simple.gro [new file with mode: 0644]
src/gromacs/gmxpreprocess/tests/simple.top [new file with mode: 0644]
src/gromacs/gmxpreprocess/tests/solvate.cpp