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37 * \brief Implementions of related classes for tests that want to
38 * inspect energies produced by mdrun.
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_mdrun_integration_tests
45 #include "energyframe.h"
50 #include "gromacs/utility/exceptions.h"
51 #include "gromacs/utility/stringutil.h"
56 EnergyFrame::EnergyFrame(const t_enxframe& enxframe, const std::map<std::string, int>& indicesOfEnergyFields) :
60 for (const auto& index : indicesOfEnergyFields)
62 if (index.second >= enxframe.nre)
64 GMX_THROW(InternalError(formatString(
65 "Index %d for energy %s not present in energy frame with %d energies",
70 values_[index.first] = enxframe.ener[index.second].e;
74 std::string EnergyFrame::frameName() const
76 return formatString("Time %f Step %" PRId64, time_, step_);
79 const real& EnergyFrame::at(const std::string& name) const
81 auto valueIterator = values_.find(name);
82 if (valueIterator == values_.end())
84 GMX_THROW(APIError("Cannot get energy value " + name
85 + " unless previously registered when constructing EnergyFrameReader"));
87 return valueIterator->second;
90 EnergyFrame::MapConstIterator EnergyFrame::begin() const
92 return values_.begin();
95 EnergyFrame::MapConstIterator EnergyFrame::end() const
100 EnergyFrame::MapConstIterator EnergyFrame::find(const std::string& key) const
102 return values_.find(key);