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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 "energycomparison.h"
47 #include <gtest/gtest.h>
48 #include <gtest/gtest-spi.h>
50 #include "gromacs/trajectory/energyframe.h"
51 #include "gromacs/utility/basenetwork.h"
52 #include "gromacs/utility/strconvert.h"
53 #include "gromacs/utility/stringutil.h"
55 #include "testutils/refdata.h"
56 #include "testutils/testasserts.h"
58 #include "energyreader.h"
59 #include "moduletest.h"
66 void compareEnergyFrames(const EnergyFrame &reference,
67 const EnergyFrame &test,
68 const EnergyTolerances &tolerances)
70 for (auto referenceIt = reference.begin(); referenceIt != reference.end(); ++referenceIt)
72 auto &energyName = referenceIt->first;
73 SCOPED_TRACE("Comparing " + energyName + " between frames");
74 auto testIt = test.find(energyName);
75 if (testIt != test.end())
77 auto &energyValueInReference = referenceIt->second;
78 auto &energyValueInTest = testIt->second;
79 EXPECT_REAL_EQ_TOL(energyValueInReference, energyValueInTest, tolerances.at(energyName));
83 ADD_FAILURE() << "Could not find energy component from reference frame in test frame";
89 checkEnergiesAgainstReferenceData(const std::string &energyFilename,
90 const EnergyTolerances &energiesToMatch,
91 TestReferenceChecker *checker)
93 const bool thisRankChecks = (gmx_node_rank() == 0);
97 auto namesOfEnergiesToMatch = getKeys(energiesToMatch);
98 auto energyReader = openEnergyFileToReadFields(energyFilename,
99 namesOfEnergiesToMatch);
101 std::unordered_map<std::string, TestReferenceChecker> checkers;
102 for (const auto &energyToMatch : energiesToMatch)
104 const auto &energyName = energyToMatch.first;
105 checkers[energyName] = checker->checkCompound("Energy", energyName.c_str());
106 const auto &energyTolerance = energyToMatch.second;
107 checkers[energyName].setDefaultTolerance(energyTolerance);
110 // We can't assume that frame names based purely on frame
111 // contents are unique. For example, CG can write multiple
112 // frames with the same step number. But we need a unique
113 // identifier so we match the intended reference data, so we
114 // keep track of the number of the frame read from the file.
116 while (energyReader->readNextFrame())
118 const EnergyFrame &frame = energyReader->frame();
119 const std::string frameName = frame.frameName() + " in frame " + toString(frameNumber);
121 for (const auto &energyToMatch : energiesToMatch)
123 const std::string &energyName = energyToMatch.first;
124 const real energyValue = frame.at(energyName);
126 SCOPED_TRACE("Comparing " + energyName + " in " + frameName);
127 checkers[energyName].checkReal(energyValue, frameName.c_str());
134 EXPECT_NONFATAL_FAILURE(checker->checkUnusedEntries(), ""); // skip checks on other ranks