Gromacs  2022.1
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tests Directory Reference
+ Directory dependency graph for tests:

Files

file  checkpoint.cpp
 Tests for checkpoint writing sanity checks.
 
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  constantacceleration.cpp
 End-to-end tests checking sanity of results of simulations containing constant acceleration groups.
 
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  freezegroups.cpp
 End-to-end tests checking sanity of results of simulations containing freeze groups.
 
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
 Utility functions for tests to verify that a simulator that only does some actions periodically produces the expected results.
 
file  periodicactions.h
 Interfaces of related classes for tests to verify that a simulator that only does some actions periodically produces the expected results.
 
file  periodicactions_basic.cpp
 Tests to verify that a simulator that only does some actions periodically with basic propagators produces the expected results.
 
file  periodicactions_constraints.cpp
 Tests to verify that a simulator that only does some actions periodically with propagators with constraints produces the expected results.
 
file  periodicactions_coupling.cpp
 Tests to verify that a simulator that only does some actions periodically with propagators with coupling produces the expected results.
 
file  pmetest.cpp
 This implements basic PME sanity tests for end-to-end mdrun simulations. It runs the input system with PME for several steps (on CPU and GPU, if available), and checks the reciprocal and conserved energies.
 
file  pull.cpp
 Tests for mdrun pull functionality.
 
file  replicaexchange.cpp
 Tests for the mdrun replica-exchange functionality.
 
file  replicaexchange_equivalence.cpp
 Equivalence 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  virtualsites.cpp
 Sanity checks for virtual sites.