biod.pnpi.spb.ru / alexxy / gromacs.git / commit
? search:
summary | shortlog | log | commit | commitdiff | tree
(parent: 5885c29) | patch
Add chainsep and merge tests for pdb2gmx
authorJoe Jordan <e.jjordan12@gmail.com>
Mon, 16 Jul 2018 16:15:54 +0000 (18:15 +0200)
committerMark Abraham <mark.j.abraham@gmail.com>
Tue, 14 Aug 2018 11:04:29 +0000 (13:04 +0200)
commitb947c1310fd44d74c433ead2910c0603311c3cbb
treef31020809a617b11a098efdf1980976669a8228dtree | snapshot
parent5885c297ac0101d084a383b1fb05b7af90c6dce1commit | diff
Add chainsep and merge tests for pdb2gmx

The chainsep and merge functionality is tested here using only
one ff and water model since these should not affect
how chains are processed. The new pdb file is just
fragment1 with chains and TER records added.

Change-Id: I41a215b53e3a4bace7738c838f426047e6937d57
src/gromacs/gmxpreprocess/pdb2gmx.cpp diff | blob | history
src/gromacs/gmxpreprocess/tests/chainTer.pdb [new file with mode: 0644] blob
src/gromacs/gmxpreprocess/tests/pdb2gmx.cpp diff | blob | history
src/gromacs/gmxpreprocess/tests/refdata/ChainSep_Pdb2gmxTest_ProducesMatchingTopology_0.xml [new file with mode: 0644] blob
src/gromacs/gmxpreprocess/tests/refdata/ChainSep_Pdb2gmxTest_ProducesMatchingTopology_1.xml [new file with mode: 0644] blob
src/gromacs/gmxpreprocess/tests/refdata/ChainSep_Pdb2gmxTest_ProducesMatchingTopology_2.xml [new file with mode: 0644] blob
src/gromacs/gmxpreprocess/tests/refdata/ChainSep_Pdb2gmxTest_ProducesMatchingTopology_3.xml [new file with mode: 0644] blob
src/gromacs/gmxpreprocess/tests/refdata/ChainSep_Pdb2gmxTest_ProducesMatchingTopology_4.xml [new file with mode: 0644] blob
src/gromacs/gmxpreprocess/tests/refdata/ChainSep_Pdb2gmxTest_ProducesMatchingTopology_5.xml [new file with mode: 0644] blob
src/gromacs/gmxpreprocess/tests/refdata/ChainSep_Pdb2gmxTest_ProducesMatchingTopology_6.xml [new file with mode: 0644] blob
src/gromacs/gmxpreprocess/tests/refdata/ChainSep_Pdb2gmxTest_ProducesMatchingTopology_7.xml [new file with mode: 0644] blob
Local GROMACS mirror with custom stuff