src/gromacs/trajectory/energyframe.cpp

   1 /*
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   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, const std::map<std::string, int>& indicesOfEnergyFields) :
  57     step_(enxframe.step),
  58     time_(enxframe.t)
  59 {
  60     for (auto& index : indicesOfEnergyFields)
  61     {
  62         if (index.second >= enxframe.nre)
  63         {
  64             GMX_THROW(InternalError(formatString(
  65                     "Index %d for energy %s not present in energy frame with %d energies",
  66                     index.second, index.first.c_str(), enxframe.nre)));
  67         }
  68         values_[index.first] = enxframe.ener[index.second].e;
  69     }
  70 }
  71
  72 std::string EnergyFrame::frameName() const
  73 {
  74     return formatString("Time %f Step %" PRId64, time_, step_);
  75 }
  76
  77 const real& EnergyFrame::at(const std::string& name) const
  78 {
  79     auto valueIterator = values_.find(name);
  80     if (valueIterator == values_.end())
  81     {
  82         GMX_THROW(APIError("Cannot get energy value " + name
  83                            + " unless previously registered when constructing EnergyFrameReader"));
  84     }
  85     return valueIterator->second;
  86 }
  87
  88 EnergyFrame::MapConstIterator EnergyFrame::begin() const
  89 {
  90     return values_.begin();
  91 }
  92
  93 EnergyFrame::MapConstIterator EnergyFrame::end() const
  94 {
  95     return values_.end();
  96 }
  97
  98 EnergyFrame::MapConstIterator EnergyFrame::find(const std::string& key) const
  99 {
 100     return values_.find(key);
 101 }
 102
 103 } // namespace gmx