Gromacs  2020.4
 All Classes Namespaces Files Functions Variables Typedefs Enumerations Enumerator Friends Macros Groups Pages
Classes | Functions | Variables
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/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/mdmodulenotification.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...