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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/topology/ifunc.h"
51 #include "gromacs/trajectory/energyframe.h"
52 #include "gromacs/utility/basenetwork.h"
53 #include "gromacs/utility/strconvert.h"
54 #include "gromacs/utility/stringutil.h"
56 #include "testutils/refdata.h"
57 #include "testutils/testasserts.h"
59 #include "energyreader.h"
60 #include "moduletest.h"
67 EnergyTermsToCompare EnergyComparison::defaultEnergyTermsToCompare()
70 { interaction_function[F_EPOT].longname, relativeToleranceAsUlp(10.0, 50) },
71 { interaction_function[F_EKIN].longname, relativeToleranceAsUlp(10.0, 50) },
72 // The pressure is very strongly affected by summation errors,
73 // so we need a large tolerance.
74 // The value of 15000 is calibrated for running a small water box for 16 steps.
75 // For a single frame for a water box a value of 150 could work.
76 { interaction_function[F_PRES].longname, relativeToleranceAsUlp(10.0, 15000) },
80 EnergyComparison::EnergyComparison(const EnergyTermsToCompare& energyTermsToCompare,
81 MaxNumFrames maxNumFrames) :
82 energyTermsToCompare_(energyTermsToCompare),
83 maxNumFrames_(maxNumFrames)
87 std::vector<std::string> EnergyComparison::getEnergyNames() const
89 std::vector<std::string> keys;
90 keys.reserve(energyTermsToCompare_.size());
91 for (const auto& it : energyTermsToCompare_)
93 keys.push_back(it.first);
98 void EnergyComparison::operator()(const EnergyFrame& reference, const EnergyFrame& test) const
100 if (numComparedFrames_ >= maxNumFrames_)
102 // Nothing should be compared
106 SCOPED_TRACE("Comparing energy reference frame " + reference.frameName() + " and test frame "
108 for (auto referenceIt = reference.begin(); referenceIt != reference.end(); ++referenceIt)
110 auto& energyName = referenceIt->first;
111 SCOPED_TRACE("Comparing " + energyName + " between frames");
112 auto testIt = test.find(energyName);
113 if (testIt != test.end())
115 auto& energyValueInReference = referenceIt->second;
116 auto& energyValueInTest = testIt->second;
117 EXPECT_REAL_EQ_TOL(energyValueInReference, energyValueInTest,
118 energyTermsToCompare_.at(energyName));
122 ADD_FAILURE() << "Could not find energy component from reference frame in test frame";
125 numComparedFrames_++;
128 void checkEnergiesAgainstReferenceData(const std::string& energyFilename,
129 const EnergyTermsToCompare& energyTermsToCompare,
130 TestReferenceChecker* checker,
131 MaxNumFrames maxNumEnergyFrames)
133 const bool thisRankChecks = (gmx_node_rank() == 0);
137 EnergyComparison energyComparison(energyTermsToCompare, maxNumEnergyFrames);
138 auto energyReader = openEnergyFileToReadTerms(energyFilename, energyComparison.getEnergyNames());
140 std::unordered_map<std::string, TestReferenceChecker> checkers;
141 for (const auto& energyTermToCompare : energyTermsToCompare)
143 const auto& energyName = energyTermToCompare.first;
144 checkers[energyName] = checker->checkCompound("Energy", energyName.c_str());
145 const auto& energyTolerance = energyTermToCompare.second;
146 checkers[energyName].setDefaultTolerance(energyTolerance);
149 // We can't assume that frame names based purely on frame
150 // contents are unique. For example, CG can write multiple
151 // frames with the same step number. But we need a unique
152 // identifier so we match the intended reference data, so we
153 // keep track of the number of the frame read from the file.
154 unsigned int frameNumber = 0;
155 while (frameNumber < maxNumEnergyFrames && energyReader->readNextFrame())
157 const EnergyFrame& frame = energyReader->frame();
158 const std::string frameName =
159 frame.frameName() + " in frame " + toString(static_cast<int64_t>(frameNumber));
161 SCOPED_TRACE("Comparing frame " + frameName);
162 for (const auto& energyTermToCompare : energyTermsToCompare)
164 const std::string& energyName = energyTermToCompare.first;
165 const real energyValue = frame.at(energyName);
167 SCOPED_TRACE("Comparing energy " + energyName);
168 checkers[energyName].checkReal(energyValue, frameName.c_str());
172 if (frameNumber == maxNumEnergyFrames && energyReader->readNextFrame())
174 // There would have been at least one more frame!
175 checker->disableUnusedEntriesCheck();
180 EXPECT_NONFATAL_FAILURE(checker->checkUnusedEntries(), ""); // skip checks on other ranks
184 void checkEnergiesAgainstReferenceData(const std::string& energyFilename,
185 const EnergyTermsToCompare& energyTermsToCompare,
186 TestReferenceChecker* checker)
188 checkEnergiesAgainstReferenceData(energyFilename, energyTermsToCompare, checker,
189 MaxNumFrames::compareAllFrames());