Gromacs
2025-dev-20241003-bd59e46
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#include "gmxpre.h"
#include "energyreader.h"
#include <algorithm>
#include <filesystem>
#include <iterator>
#include <map>
#include <memory>
#include <string>
#include <vector>
#include "gromacs/fileio/enxio.h"
#include "gromacs/trajectory/energyframe.h"
#include "gromacs/utility/exceptions.h"
#include "gromacs/utility/smalloc.h"
#include "gromacs/utility/stringutil.h"
#include "testutils/testasserts.h"
Implementions of related classes for tests that want to inspect energies produced by mdrun.
Functions | |
EnergyFrameReaderPtr | gmx::test::openEnergyFileToReadTerms (const std::string &filename, const std::vector< std::string > &requiredEnergyTermNames) |
Open the file and return an object that can read the required terms from frames of an .edr file. More... | |
static t_enxframe * | gmx::test::make_enxframe () |
Helper function to obtain resources. | |
void | gmx::test::done_enxframe (t_enxframe *fr) |
Helper function to clean up resources. More... | |