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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 const EnergyTermsToCompare EnergyComparison::s_defaultEnergyTermsToCompare = {
68 { interaction_function[F_EPOT].longname, relativeToleranceAsUlp(10.0, 50) },
69 { interaction_function[F_EKIN].longname, relativeToleranceAsUlp(10.0, 50) },
70 // The pressure is very strongly affected by summation errors,
71 // so we need a large tolerance.
72 // The value of 15000 is calibrated for running a small water box for 16 steps.
73 // For a single frame for a water box a value of 150 could work.
74 { interaction_function[F_PRES].longname, relativeToleranceAsUlp(10.0, 15000) },
77 EnergyComparison::EnergyComparison(const EnergyTermsToCompare& energyTermsToCompare) :
78 energyTermsToCompare_(energyTermsToCompare)
82 std::vector<std::string> EnergyComparison::getEnergyNames() const
84 std::vector<std::string> keys;
85 keys.reserve(energyTermsToCompare_.size());
86 for (const auto& it : energyTermsToCompare_)
88 keys.push_back(it.first);
93 void EnergyComparison::operator()(const EnergyFrame& reference, const EnergyFrame& test) const
95 SCOPED_TRACE("Comparing energy reference frame " + reference.frameName() + " and test frame "
97 for (auto referenceIt = reference.begin(); referenceIt != reference.end(); ++referenceIt)
99 auto& energyName = referenceIt->first;
100 SCOPED_TRACE("Comparing " + energyName + " between frames");
101 auto testIt = test.find(energyName);
102 if (testIt != test.end())
104 auto& energyValueInReference = referenceIt->second;
105 auto& energyValueInTest = testIt->second;
106 EXPECT_REAL_EQ_TOL(energyValueInReference, energyValueInTest,
107 energyTermsToCompare_.at(energyName));
111 ADD_FAILURE() << "Could not find energy component from reference frame in test frame";
116 void checkEnergiesAgainstReferenceData(const std::string& energyFilename,
117 const EnergyTermsToCompare& energyTermsToCompare,
118 TestReferenceChecker* checker)
120 const bool thisRankChecks = (gmx_node_rank() == 0);
124 EnergyComparison energyComparison(energyTermsToCompare);
125 auto energyReader = openEnergyFileToReadTerms(energyFilename, energyComparison.getEnergyNames());
127 std::unordered_map<std::string, TestReferenceChecker> checkers;
128 for (const auto& energyTermToCompare : energyTermsToCompare)
130 const auto& energyName = energyTermToCompare.first;
131 checkers[energyName] = checker->checkCompound("Energy", energyName.c_str());
132 const auto& energyTolerance = energyTermToCompare.second;
133 checkers[energyName].setDefaultTolerance(energyTolerance);
136 // We can't assume that frame names based purely on frame
137 // contents are unique. For example, CG can write multiple
138 // frames with the same step number. But we need a unique
139 // identifier so we match the intended reference data, so we
140 // keep track of the number of the frame read from the file.
142 while (energyReader->readNextFrame())
144 const EnergyFrame& frame = energyReader->frame();
145 const std::string frameName = frame.frameName() + " in frame " + toString(frameNumber);
147 for (const auto& energyTermToCompare : energyTermsToCompare)
149 const std::string& energyName = energyTermToCompare.first;
150 const real energyValue = frame.at(energyName);
152 SCOPED_TRACE("Comparing " + energyName + " in " + frameName);
153 checkers[energyName].checkReal(energyValue, frameName.c_str());
160 EXPECT_NONFATAL_FAILURE(checker->checkUnusedEntries(), ""); // skip checks on other ranks