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37 * Tests amplitude lookup for density fitting
39 * \author Christian Blau <blau@kth.se>
40 * \ingroup module_applied_forces
44 #include "gromacs/applied_forces/densityfitting/densityfittingamplitudelookup.h"
48 #include <gtest/gtest.h>
50 #include "gromacs/mdtypes/mdatom.h"
51 #include "gromacs/utility/arrayref.h"
56 class DensityFittingAmplitudeLookupTest : public ::testing::Test
59 DensityFittingAmplitudeLookupTest()
61 atoms_.nr = numberOfAtoms_;
62 atoms_.massT = masses_.data();
63 atoms_.chargeA = charges_.data();
67 int numberOfAtoms_ = 3;
68 std::vector<real> masses_ = { 2, 3, 4 };
69 std::vector<real> charges_ = { 20, 30, 40 };
70 t_mdatoms atoms_ = {};
71 std::vector<int> lookupIndices_ = { 1, 2 };
74 TEST_F(DensityFittingAmplitudeLookupTest, Unity)
76 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
77 const auto lookupResult = lookup(atoms_, lookupIndices_);
78 EXPECT_EQ(lookupResult[0], 1);
79 EXPECT_EQ(lookupResult[1], 1);
82 TEST_F(DensityFittingAmplitudeLookupTest, Charge)
84 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Charge);
85 const auto lookupResult = lookup(atoms_, lookupIndices_);
86 EXPECT_EQ(lookupResult[0], 30);
87 EXPECT_EQ(lookupResult[1], 40);
90 TEST_F(DensityFittingAmplitudeLookupTest, Masses)
92 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Mass);
93 const auto lookupResult = lookup(atoms_, lookupIndices_);
94 EXPECT_EQ(lookupResult[0], 3);
95 EXPECT_EQ(lookupResult[1], 4);
98 TEST_F(DensityFittingAmplitudeLookupTest, CanCopyAssign)
100 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
101 DensityFittingAmplitudeLookup lookupCopied = lookup;
102 const auto lookupResult = lookupCopied(atoms_, lookupIndices_);
103 EXPECT_EQ(lookupResult[0], 1);
104 EXPECT_EQ(lookupResult[1], 1);
107 TEST_F(DensityFittingAmplitudeLookupTest, CanCopyConstruct)
109 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
110 DensityFittingAmplitudeLookup lookupCopied(lookup);
111 const auto lookupResult = lookupCopied(atoms_, lookupIndices_);
112 EXPECT_EQ(lookupResult[0], 1);
113 EXPECT_EQ(lookupResult[1], 1);
116 TEST_F(DensityFittingAmplitudeLookupTest, CanMoveAssign)
118 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
119 DensityFittingAmplitudeLookup lookupCopied = std::move(lookup);
120 const auto lookupResult = lookupCopied(atoms_, lookupIndices_);
121 EXPECT_EQ(lookupResult[0], 1);
122 EXPECT_EQ(lookupResult[1], 1);
125 TEST_F(DensityFittingAmplitudeLookupTest, CanMoveConstruct)
127 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
128 DensityFittingAmplitudeLookup lookupCopied(std::move(lookup));
129 const auto lookupResult = lookupCopied(atoms_, lookupIndices_);
130 EXPECT_EQ(lookupResult[0], 1);
131 EXPECT_EQ(lookupResult[1], 1);