tests Directory Reference

Directory dependency graph for tests:

Files
file	comparison_helpers.h
	Declares types and functions common to comparing either energies or trajectories produced by mdrun.
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	ewaldsurfaceterm.cpp
	Test for Ewald 3DC and epsilon-surface terms.
file	exactcontinuation.cpp
	Tests that mdrun restarts are exact, that is that two successive runs without appending reproduce a single-part run.
file	freeenergy.cpp
	Tests to compare free energy simulations to reference.
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	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	multiple_time_stepping.cpp
	Tests to compare that multiple time stepping is (nearly) identical to normal integration.
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 functions 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.