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37 * Tests for functionality of the density fitting module.
39 * \author Christian Blau <blau@kth.se>
40 * \ingroup module_applied_forces
44 #include "gromacs/applied_forces/densityfitting.h"
46 #include <gtest/gtest.h>
48 #include "gromacs/gmxlib/network.h"
49 #include "gromacs/math/paddedvector.h"
50 #include "gromacs/math/vec.h"
51 #include "gromacs/mdrunutility/mdmodulenotification.h"
52 #include "gromacs/mdtypes/enerdata.h"
53 #include "gromacs/mdtypes/forceoutput.h"
54 #include "gromacs/mdtypes/iforceprovider.h"
55 #include "gromacs/mdtypes/imdmodule.h"
56 #include "gromacs/mdtypes/imdpoptionprovider.h"
57 #include "gromacs/mdtypes/mdatom.h"
58 #include "gromacs/options/options.h"
59 #include "gromacs/options/treesupport.h"
60 #include "gromacs/utility/keyvaluetreebuilder.h"
61 #include "gromacs/utility/keyvaluetreetransform.h"
62 #include "gromacs/utility/real.h"
63 #include "gromacs/utility/smalloc.h"
64 #include "gromacs/utility/stringcompare.h"
66 #include "testutils/testasserts.h"
67 #include "testutils/testmatchers.h"
75 TEST(DensityFittingTest, ForceOnSingleOption)
77 MdModulesNotifier notifier;
78 auto densityFittingModule(DensityFittingModuleInfo::create(¬ifier));
81 KeyValueTreeBuilder mdpValueBuilder;
82 mdpValueBuilder.rootObject().addValue("density-guided-simulation-active", std::string("yes"));
83 KeyValueTreeObject densityFittingMdpValues = mdpValueBuilder.build();
86 Options densityFittingModuleOptions;
87 densityFittingModule->mdpOptionProvider()->initMdpOptions(&densityFittingModuleOptions);
89 // Add rules to transform mdp inputs to densityFittingModule data
90 KeyValueTreeTransformer transform;
91 transform.rules()->addRule().keyMatchType("/", StringCompareType::CaseAndDashInsensitive);
92 densityFittingModule->mdpOptionProvider()->initMdpTransform(transform.rules());
94 // Execute the transform on the mdpValues
95 auto transformedMdpValues = transform.transform(densityFittingMdpValues, nullptr);
96 assignOptionsFromKeyValueTree(&densityFittingModuleOptions, transformedMdpValues.object(), nullptr);
98 // Build the force provider, once all input data is gathered
99 ForceProviders densityFittingForces;
100 densityFittingModule->initForceProviders(&densityFittingForces);
102 // Build a minimal simulation system.
105 PaddedVector<RVec> x = {{0, 0, 0}};
106 matrix simulationBox = {{0, 0, 0}, {0, 0, 0}, {0, 0, 0}};
107 const double t = 0.0;
108 t_commrec *cr = init_commrec();
109 ForceProviderInput forceProviderInput(x, mdAtoms, t, simulationBox, *cr);
111 // The forces that the force-provider is to update
112 PaddedVector<RVec> f = {{0, 0, 0}};
113 ForceWithVirial forceWithVirial(f, false);
115 gmx_enerdata_t energyData(1, 0);
116 ForceProviderOutput forceProviderOutput(&forceWithVirial, &energyData);
119 densityFittingForces.calculateForces(forceProviderInput, &forceProviderOutput);
121 // check that calculated forces match expected forces
122 std::vector<RVec> expectedForce = {{0, 0, 0}};
123 EXPECT_THAT(expectedForce, Pointwise(test::RVecEq(test::defaultFloatTolerance()),
124 forceProviderOutput.forceWithVirial_.force_));
126 // clean up C-style commrec, so this test leaks no memory
127 // \todo remove once commrec manages its own memory