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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/densityfittingamplitudelookup.h"
48 #include <gtest/gtest.h>
50 #include "gromacs/mdtypes/mdatom.h"
55 class DensityFittingAmplitudeLookupTest : public ::testing::Test
58 DensityFittingAmplitudeLookupTest()
60 atoms_.nr = numberOfAtoms_;
61 atoms_.massT = masses_.data();
62 atoms_.chargeA = charges_.data();
66 int numberOfAtoms_ = 3;
67 std::vector<real> masses_ = { 2, 3, 4 };
68 std::vector<real> charges_ = { 20, 30, 40 };
69 t_mdatoms atoms_ = {};
70 std::vector<int> lookupIndices_ = { 1, 2 };
73 TEST_F(DensityFittingAmplitudeLookupTest, Unity)
75 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
76 const auto lookupResult = lookup(atoms_, lookupIndices_);
77 EXPECT_EQ(lookupResult[0], 1);
78 EXPECT_EQ(lookupResult[1], 1);
81 TEST_F(DensityFittingAmplitudeLookupTest, Charge)
83 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Charge);
84 const auto lookupResult = lookup(atoms_, lookupIndices_);
85 EXPECT_EQ(lookupResult[0], 30);
86 EXPECT_EQ(lookupResult[1], 40);
89 TEST_F(DensityFittingAmplitudeLookupTest, Masses)
91 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Mass);
92 const auto lookupResult = lookup(atoms_, lookupIndices_);
93 EXPECT_EQ(lookupResult[0], 3);
94 EXPECT_EQ(lookupResult[1], 4);
97 TEST_F(DensityFittingAmplitudeLookupTest, CanCopyAssign)
99 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
100 DensityFittingAmplitudeLookup lookupCopied = lookup;
101 const auto lookupResult = lookupCopied(atoms_, lookupIndices_);
102 EXPECT_EQ(lookupResult[0], 1);
103 EXPECT_EQ(lookupResult[1], 1);
106 TEST_F(DensityFittingAmplitudeLookupTest, CanCopyConstruct)
108 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
109 DensityFittingAmplitudeLookup lookupCopied(lookup);
110 const auto lookupResult = lookupCopied(atoms_, lookupIndices_);
111 EXPECT_EQ(lookupResult[0], 1);
112 EXPECT_EQ(lookupResult[1], 1);
115 TEST_F(DensityFittingAmplitudeLookupTest, CanMoveAssign)
117 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
118 DensityFittingAmplitudeLookup lookupCopied = std::move(lookup);
119 const auto lookupResult = lookupCopied(atoms_, lookupIndices_);
120 EXPECT_EQ(lookupResult[0], 1);
121 EXPECT_EQ(lookupResult[1], 1);
124 TEST_F(DensityFittingAmplitudeLookupTest, CanMoveConstruct)
126 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
127 DensityFittingAmplitudeLookup lookupCopied(std::move(lookup));
128 const auto lookupResult = lookupCopied(atoms_, lookupIndices_);
129 EXPECT_EQ(lookupResult[0], 1);
130 EXPECT_EQ(lookupResult[1], 1);