src/programs/mdrun/tests/simulatorcomparison.cpp

   1 /*
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   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \internal \file
  36  * \brief
  37  * Helper functions for tests that compare the results of equivalent
  38  * simulation runs. Currently used for the rerun and the simulator
  39  * tests
  40  *
  41  * \author Mark Abraham <mark.j.abraham@gmail.com>
  42  * \author Pascal Merz <pascal.merz@me.com>
  43  * \ingroup module_mdrun_integration_tests
  44  */
  45 #include "gmxpre.h"
  46
  47 #include "simulatorcomparison.h"
  48
  49 #include "gromacs/trajectory/energyframe.h"
  50
  51 #include "energyreader.h"
  52 #include "mdruncomparison.h"
  53 #include "moduletest.h"
  54 #include "trajectoryreader.h"
  55
  56 namespace gmx
  57 {
  58 namespace test
  59 {
  60
  61 void runGrompp(SimulationRunner* runner, const std::vector<SimulationOptionTuple>& options)
  62 {
  63     CommandLine caller;
  64     caller.append("grompp");
  65
  66     for (const std::tuple<std::string, std::string>& option : options)
  67     {
  68         caller.addOption(std::get<0>(option).c_str(), std::get<1>(option));
  69     }
  70
  71     EXPECT_EQ(0, runner->callGrompp(caller));
  72 }
  73
  74 void runMdrun(SimulationRunner* runner, const std::vector<SimulationOptionTuple>& options)
  75 {
  76     CommandLine caller;
  77     caller.append("mdrun");
  78
  79     for (const std::tuple<std::string, std::string>& option : options)
  80     {
  81         caller.addOption(std::get<0>(option).c_str(), std::get<1>(option));
  82     }
  83
  84     EXPECT_EQ(0, runner->callMdrun(caller));
  85 }
  86
  87 void compareEnergies(const std::string&          edr1Name,
  88                      const std::string&          edr2Name,
  89                      const EnergyTermsToCompare& energyTermsToCompare,
  90                      const MaxNumFrames          maxNumFrames)
  91 {
  92     // Build the functor that will compare energy frames on the chosen
  93     // energy terms.
  94     EnergyComparison energyComparison(energyTermsToCompare, maxNumFrames);
  95
  96     // Build the manager that will present matching pairs of frames to compare.
  97     //
  98     // TODO Here is an unnecessary copy of keys (ie. the energy term
  99     // names), for convenience. In the future, use a range.
 100     auto                                namesOfEnergiesToMatch = energyComparison.getEnergyNames();
 101     FramePairManager<EnergyFrameReader> energyManager(
 102             openEnergyFileToReadTerms(edr1Name, namesOfEnergiesToMatch),
 103             openEnergyFileToReadTerms(edr2Name, namesOfEnergiesToMatch));
 104     // Compare the energy frames.
 105     energyManager.compareAllFramePairs<EnergyFrame>(energyComparison);
 106 }
 107
 108 void compareTrajectories(const std::string&          trajectory1Name,
 109                          const std::string&          trajectory2Name,
 110                          const TrajectoryComparison& trajectoryComparison)
 111 {
 112     // Build the manager that will present matching pairs of frames to compare
 113     FramePairManager<TrajectoryFrameReader> trajectoryManager(
 114             std::make_unique<TrajectoryFrameReader>(trajectory1Name),
 115             std::make_unique<TrajectoryFrameReader>(trajectory2Name));
 116     // Compare the trajectory frames.
 117     trajectoryManager.compareAllFramePairs<TrajectoryFrame>(trajectoryComparison);
 118 }
 119
 120 } // namespace test
 121 } // namespace gmx