Clean up g_ana angle implementation.
authorTeemu Murtola <teemu.murtola@gmail.com>
Thu, 27 Sep 2012 19:13:18 +0000 (22:13 +0300)
committerTeemu Murtola <teemu.murtola@gmail.com>
Mon, 15 Oct 2012 15:13:40 +0000 (18:13 +0300)
commit36ef44a7e06abff27dbe2e18c8bed240836a42a7
tree0353999a3e0f4c0e78df55fc1587c46537793bca
parent70a4cc9e662d1057d6e0aa60655faae20e875af9
Clean up g_ana angle implementation.

- Remove -split1 and -split2 options, as the 'merge' selection keyword
  can be used for the same effect.
- Remove -multi option, as the same can be interpreted from the number
  of input selections (not currently supported, though).
- Change output options, such that averages and individual angles are
  written to different files, allowing the removal of -all option.
- Add tests.
- Add some TODO comments for things still missing.

Supporting changes:
- Add an analysis data module that computes per-frame averages and tests
  for the module.
- Also add tests with multipoint data for the average modules and fix an
  issue in mock_datamodule.cpp (now this is somewhat unrelated, but some
  intermediate version of this change was more tightly coupled to
  multipoint data).

Change-Id: I0c62c2c54a0b3a0ff269ea0c2d6150c31479f3eb
18 files changed:
src/gromacs/analysisdata/modules/average.cpp
src/gromacs/analysisdata/modules/average.h
src/gromacs/analysisdata/tests/average.cpp
src/gromacs/analysisdata/tests/refdata/AverageModuleTest_HandlesMultipointData.xml [new file with mode: 0644]
src/gromacs/analysisdata/tests/refdata/FrameAverageModuleTest_BasicTest.xml [new file with mode: 0644]
src/gromacs/trajectoryanalysis/modules/angle.cpp
src/gromacs/trajectoryanalysis/modules/angle.h
src/gromacs/trajectoryanalysis/tests/CMakeLists.txt
src/gromacs/trajectoryanalysis/tests/angle.cpp [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/angle.gro [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/refdata/AngleModuleTest_ComputesDihedrals.xml [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/refdata/AngleModuleTest_ComputesPlaneZAxisAngles.xml [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/refdata/AngleModuleTest_ComputesSimpleAngles.xml [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/refdata/AngleModuleTest_ComputesVectorPairAngles.xml [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/refdata/AngleModuleTest_ComputesVectorPlanePairAngles.xml [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/refdata/AngleModuleTest_ComputesVectorSphereNormalZAxisAngles.xml [new file with mode: 0644]
src/gromacs/trajectoryanalysis/tests/refdata/AngleModuleTest_ComputesVectorTimeZeroAngles.xml [new file with mode: 0644]
src/testutils/mock_datamodule.cpp