|
file | compressed_x_output.cpp |
| Tests for the mdrun -x functionality.
|
|
file | densityfittingmodule.cpp |
| Tests utilities for "Densityfitting" setups.
|
|
file | dispersion_correction.cpp |
| Test for MD with dispersion correction.
|
|
file | domain_decomposition.cpp |
| Tests special cases in domain decomposition.
|
|
file | energycomparison.cpp |
| Implementions of related classes for tests that want to inspect energies produced by mdrun.
|
|
file | energycomparison.h |
| Declares function for comparing energy frames.
|
|
file | energyreader.cpp |
| Implementions of related classes for tests that want to inspect energies produced by mdrun.
|
|
file | energyreader.h |
| Interfaces of related classes for tests that want to inspect energies produced by mdrun.
|
|
file | exactcontinuation.cpp |
| Tests that mdrun restarts are exact, that is that two successive runs without appending reproduce a single-part run.
|
|
file | grompp.cpp |
| Tests for basic grompp functionality.
|
|
file | helpwriting.cpp |
| This implements tests on mdrun help writing.
|
|
file | initialconstraints.cpp |
| This implements basic initial constrains test (using single-rank mdrun)
|
|
file | interactiveMD.cpp |
| Tests utilities for interactive molecular dynamics (IMD) setups.
|
|
file | mdmodulenotification.cpp |
| Tests MdModuleNotification.
|
|
file | mdruncomparison.h |
|
file | mimic.cpp |
| Tests for MiMiC forces computation.
|
|
file | minimize.cpp |
| Tests for the energy minimization functionality.
|
|
file | moduletest.cpp |
| Implements classes in moduletest.h.
|
|
file | moduletest.h |
| Declares test fixtures for general mdrun functionality.
|
|
file | multisim.cpp |
| Tests for the mdrun multi-simulation functionality.
|
|
file | multisimtest.cpp |
| Tests for the mdrun multi-simulation functionality.
|
|
file | multisimtest.h |
| Declares test fixture for the mdrun multi-simulation functionality.
|
|
file | nonbonded_bench.cpp |
| This implements basic Nonbonded bench tests.
|
|
file | normalmodes.cpp |
| Tests for the normal modes functionality.
|
|
file | orires.cpp |
| Test for MD with orientation restraints.
|
|
file | outputfiles.cpp |
| Checks that expected output files are present.
|
|
file | periodicactions.cpp |
| Tests to verify that a simulator that only does some actions periodically produces the expected results.
|
|
file | pmetest.cpp |
| This implements basic PME sanity tests. It runs the input system with PME for several steps (on CPU and GPU, if available), and checks the reciprocal and conserved energies. As part of mdrun-test, this will always run single rank PME simulation. As part of mdrun-mpi-test, this will run same as above when a single rank is requested, or a simulation with a single separate PME rank ("-npme 1") when multiple ranks are requested.
|
|
file | replicaexchange.cpp |
| Tests for the mdrun replica-exchange functionality.
|
|
file | rerun.cpp |
| Tests for the mdrun -rerun functionality.
|
|
file | simple_mdrun.cpp |
| Simple tests for the mdrun functionality.
|
|
file | simulator.cpp |
| Tests to compare two simulators which are expected to be identical.
|
|
file | simulatorcomparison.cpp |
| Helper classes for tests that compare the results of equivalent simulation runs. Currently used for the rerun and the simulator tests.
|
|
file | simulatorcomparison.h |
| Helper classes for tests that compare the results of equivalent simulation runs. Currently used for the rerun and the simulator tests.
|
|
file | swapcoords.cpp |
| Tests utilities for "Computational Electrophysiology" setups.
|
|
file | tabulated_bonded_interactions.cpp |
| Tests for tabulated bonded interactions.
|
|
file | termination.cpp |
| Tests for the mdrun termination functionality.
|
|
file | terminationhelper.cpp |
| Defines functionality used to test mdrun termination functionality under different conditions.
|
|
file | terminationhelper.h |
| Declares functionality used to test mdrun termination functionality under different conditions.
|
|
file | tpitest.cpp |
| This implements basic TPI sanity test. It runs the input system with TPI for several steps, and checks the log output.
|
|
file | trajectory_writing.cpp |
| Tests for the .mdp nst*out functionality.
|
|
file | trajectorycomparison.cpp |
| Implemention of functions for comparing trajectories produced by mdrun.
|
|
file | trajectorycomparison.h |
| Declares types and functions for comparing trajectories produced by mdrun.
|
|
file | trajectoryreader.cpp |
| Implementions of related classes for tests that want to inspect trajectories produced by mdrun.
|
|
file | trajectoryreader.h |
| Declares interface of a class for tests that want to inspect trajectories produced by mdrun.
|
|