energycomparison.cpp File Reference

#include "gmxpre.h"
#include "energycomparison.h"
#include <cstdint>
#include <map>
#include <memory>
#include <utility>
#include <gtest/gtest-spi.h>
#include <gtest/gtest.h>
#include "gromacs/topology/ifunc.h"
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/basenetwork.h"
#include "gromacs/utility/real.h"
#include "gromacs/utility/strconvert.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/refdata.h"
#include "testutils/testasserts.h"
#include "programs/mdrun/tests/comparison_helpers.h"
#include "energyreader.h"
#include "moduletest.h"

Include dependency graph for energycomparison.cpp:

Description

Implementions of related classes for tests that want to inspect energies produced by mdrun.

Author

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

Functions
void	gmx::test::checkEnergiesAgainstReferenceData (const std::string &energyFilename, const EnergyTermsToCompare &energyTermsToCompare, TestReferenceChecker *checker, MaxNumFrames maxNumEnergyFrames)
	Check a subset of the energies found in an energy file against reference data. More...
void	gmx::test::checkEnergiesAgainstReferenceData (const std::string &energyFilename, const EnergyTermsToCompare &energyTermsToCompare, TestReferenceChecker *checker)
	Check a subset of the energies found in an energy file against reference data. More...