src/gromacs/trajectory/energyframe.cpp

   1 /*
   2  * This file is part of the GROMACS molecular simulation package.
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   4  * Copyright (c) 2018, by the GROMACS development team, led by
   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35
  36 /*! \internal \file
  37  * \brief Implementions of related classes for tests that want to
  38  * inspect energies produced by mdrun.
  39  *
  40  * \author Mark Abraham <mark.j.abraham@gmail.com>
  41  * \ingroup module_mdrun_integration_tests
  42  */
  43 #include "gmxpre.h"
  44
  45 #include "energyframe.h"
  46
  47 #include <map>
  48 #include <string>
  49
  50 #include "gromacs/utility/exceptions.h"
  51 #include "gromacs/utility/stringutil.h"
  52
  53 namespace gmx
  54 {
  55
  56 EnergyFrame::EnergyFrame(const t_enxframe &enxframe,
  57                          const std::map<std::string, int> indicesOfEnergyFields)
  58     : step_(enxframe.step), time_(enxframe.t)
  59 {
  60     for (auto &index : indicesOfEnergyFields)
  61     {
  62         if (index.second >= enxframe.nre)
  63         {
  64             GMX_THROW(InternalError(formatString("Index %d for energy %s not present in energy frame with %d energies",
  65                                                  index.second, index.first.c_str(), enxframe.nre)));
  66         }
  67         values_[index.first] = enxframe.ener[index.second].e;
  68     }
  69 }
  70
  71 std::string EnergyFrame::frameName() const
  72 {
  73     return formatString("Time %f Step %" PRId64, time_, step_);
  74 }
  75
  76 const real &EnergyFrame::at(const std::string &name) const
  77 {
  78     auto valueIterator = values_.find(name);
  79     if (valueIterator == values_.end())
  80     {
  81         GMX_THROW(APIError("Cannot get energy value " + name + " unless previously registered when constructing EnergyFrameReader"));
  82     }
  83     return valueIterator->second;
  84 }
  85
  86 EnergyFrame::MapConstIterator EnergyFrame::begin() const
  87 {
  88     return values_.begin();
  89 }
  90
  91 EnergyFrame::MapConstIterator EnergyFrame::end() const
  92 {
  93     return values_.end();
  94 }
  95
  96 EnergyFrame::MapConstIterator EnergyFrame::find(const std::string &key) const
  97 {
  98     return values_.find(key);
  99 }
 100
 101 }  // namespace gmx