Gromacs
2019-rc1
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#include "gmxpre.h"
#include "energycomparison.h"
#include <gtest/gtest.h>
#include <gtest/gtest-spi.h>
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/basenetwork.h"
#include "gromacs/utility/strconvert.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/refdata.h"
#include "testutils/testasserts.h"
#include "energyreader.h"
#include "moduletest.h"
Implementions of related classes for tests that want to inspect energies produced by mdrun.
Functions | |
void | gmx::test::compareEnergyFrames (const EnergyFrame &reference, const EnergyFrame &test, const EnergyTolerances &tolerances) |
Compare all fields of reference with all matching fields from test. More... | |
void | gmx::test::checkEnergiesAgainstReferenceData (const std::string &energyFilename, const EnergyTolerances &energiesToMatch, TestReferenceChecker *checker) |
Check a subset of the energies found in an energy file against reference data. More... | |