Further insert-molecules cleanup
commitaf190c27803d089ad4356dde12308e596feb7754
authorTeemu Murtola <teemu.murtola@gmail.com>
Tue, 30 Sep 2014 03:55:37 +0000 (30 06:55 +0300)
committerGerrit Code Review <gerrit@gerrit.gromacs.org>
Thu, 27 Nov 2014 15:47:38 +0000 (27 16:47 +0100)
tree36a59a921c33d90b98f57be4f8a5b6178116d428
parentaa4354e955b7b34928a0d561a57bfe75bf3c37c6
Further insert-molecules cleanup

- Run insert-molecules tests under valgrind, and fix (most) memory
  leaks.
- Clarify memory management by moving memory allocation of some arrays
  into functions where they are actually used.
- More sensible status output.
- Additional tests.

Change-Id: I7bc2f7b4b155ac650235da00b414561b963d347c
16 files changed:
cmake/legacy_and_external.supp
src/gromacs/gmxpreprocess/insert-molecules.cpp
src/gromacs/gmxpreprocess/read-conformation.cpp
src/gromacs/gmxpreprocess/read-conformation.h
src/gromacs/gmxpreprocess/solvate.cpp
src/gromacs/gmxpreprocess/tests/CMakeLists.txt
src/gromacs/gmxpreprocess/tests/insert-molecules.cpp
src/gromacs/gmxpreprocess/tests/refdata/InsertMoleculesTest_InsertsMoleculesIntoEmptyBox.xml
src/gromacs/gmxpreprocess/tests/refdata/InsertMoleculesTest_InsertsMoleculesIntoExistingConfiguration.xml
src/gromacs/gmxpreprocess/tests/refdata/InsertMoleculesTest_InsertsMoleculesIntoFixedPositions.xml [new file with mode: 0644]
src/gromacs/gmxpreprocess/tests/x0.gro [new file with mode: 0644]
src/gromacs/gmxpreprocess/tests/x2.gro [new file with mode: 0644]
src/gromacs/utility/file.cpp
src/testutils/cmdlinetest.cpp
src/testutils/cmdlinetest.h
src/testutils/integrationtests.cpp