BioD PNPI Git Repos - alexxy/gromacs.git/commit

biod.pnpi.spb.ru / alexxy / gromacs.git / commit

author	Mark Abraham <mark.j.abraham@gmail.com>
	Fri, 20 Aug 2021 09:57:13 +0000 (09:57 +0000)
committer	Mark Abraham <mark.j.abraham@gmail.com>
	Fri, 20 Aug 2021 09:57:13 +0000 (09:57 +0000)
commit	e002099ad46bc6a8ca0e311c20940c7c7ae5c251
tree	820326a06c524ecf27b62ed2661e183845b03fa7	tree \| snapshot
parent	65d00d307b80996b49ae2ce08b54b31b1e8a49dd	commit \| diff

Add tests for gmx chi

Fixed many memory leaks, unfortunately needing to add a new function
in order to work around the use of read_first_x().

Formally documented read_first_x() and read_next_x() as deprecated, as
the implementation of close_trx() in trxio.cpp has mentioned for a
long time.

api/legacy/include/gromacs/fileio/trxio.h		diff \| blob \| history
src/gromacs/fileio/trxio.cpp		diff \| blob \| history
src/gromacs/gmxana/anadih.cpp		diff \| blob \| history
src/gromacs/gmxana/gmx_chi.cpp		diff \| blob \| history
src/gromacs/gmxana/tests/CMakeLists.txt		diff \| blob \| history
src/gromacs/gmxana/tests/gmx_chi.cpp	[new file with mode: 0644]	blob
src/gromacs/gmxana/tests/refdata/GmxChiTest_gmxchiWorksWithAll.xml	[new file with mode: 0644]	blob
src/testutils/simulationdatabase/lysozyme-traj.gro	[new file with mode: 0644]	blob
src/testutils/testfilemanager.cpp		diff \| blob \| history

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