energyoutput.cpp File Reference

#include "gmxpre.h"
#include "gromacs/mdlib/energyoutput.h"
#include <cstdio>
#include <gtest/gtest.h>
#include "gromacs/mdlib/ebin.h"
#include "gromacs/mdlib/makeconstraints.h"
#include "gromacs/mdrunutility/handlerestart.h"
#include "gromacs/mdrunutility/mdmodulesnotifiers.h"
#include "gromacs/mdtypes/commrec.h"
#include "gromacs/mdtypes/fcdata.h"
#include "gromacs/mdtypes/group.h"
#include "gromacs/mdtypes/inputrec.h"
#include "gromacs/mdtypes/mdatom.h"
#include "gromacs/mdtypes/state.h"
#include "gromacs/topology/topology.h"
#include "gromacs/utility/cstringutil.h"
#include "gromacs/utility/stringutil.h"
#include "gromacs/utility/textreader.h"
#include "gromacs/utility/unique_cptr.h"
#include "testutils/refdata.h"
#include "testutils/setenv.h"
#include "testutils/testasserts.h"
#include "testutils/testfilemanager.h"

Include dependency graph for energyoutput.cpp:

Description

Tests for energy output to log and .edr files.

Todo:

Position and orientation restraints tests.

Average and sum in edr file test.

AWH output tests.

The log and edr outputs are currently saved to the file on the disk and then read to compare with the reference data. This will be more elegant (and run faster) when we refactor the output routines to write to a stream interface, which can already be handled in-memory when running tests.

Author

Mark Abraham mark..nosp@m.j.ab.nosp@m.raham.nosp@m.@gma.nosp@m.il.co.nosp@m.m

Artem Zhmurov zhmur.nosp@m.ov@g.nosp@m.mail..nosp@m.com

Classes
struct	gmx::test::anonymous_namespace{energyoutput.cpp}::EnergyOutputTestParameters
	Test parameters space. More...
class	gmx::test::anonymous_namespace{energyoutput.cpp}::EnergyOutputTest
	Test fixture to test energy output. More...

Functions
void	gmx::test::anonymous_namespace{energyoutput.cpp}::fcloseWrapper (FILE *fp)
	Wraps fclose to discard the return value to use it as a deleter with gmx::unique_cptr.

Variables
const EnergyOutputTestParameters	gmx::test::anonymous_namespace{energyoutput.cpp}::parametersSets []
	Sets of parameters on which to run the tests. More...