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(parent: 7b33a6c) | patch
Fix handling of tip4p in pdb2gmx
authorMark Abraham <mark.j.abraham@gmail.com>
Wed, 3 Feb 2021 07:56:08 +0000 (08:56 +0100)
committerPascal Merz <pascal.merz@me.com>
Wed, 3 Feb 2021 21:00:51 +0000 (21:00 +0000)
commit001c0ef68ef89cce139520e474bb3fff4afae164
tree9fe4599ac8ce1b0a3e54119f50be8475c5ca8887tree | snapshot
parent7b33a6c67d8b32e9fe20aaaa814cca339282c768commit | diff
Fix handling of tip4p in pdb2gmx

The former code wrote an output configuration file with an extra
spurious 'M' particle, as well as the 'MW'.

Added test coverage, which needs the full output configuration to be
checked. Made that configurable so that we have the option to check
the full configuration only when we want to.

Refs #2833
Fixes #3894
src/gromacs/gmxpreprocess/genhydro.cpp diff | blob | history
src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp diff | blob | history
src/gromacs/gmxpreprocess/tests/refdata/ForAmber99sb_ildnWithTip4p_Pdb2gmxTest_ProducesMatchingTopology_0.xml [new file with mode: 0644] blob
src/gromacs/gmxpreprocess/tests/tip4p.pdb [new file with mode: 0644] blob
src/testutils/conftest.cpp diff | blob | history
src/testutils/conftest.h diff | blob | history
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