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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 int numberOfAtoms_ = 3;
60 std::vector<real> masses_ = { 2, 3, 4 };
61 std::vector<real> charges_ = { 20, 30, 40 };
62 t_mdatoms atoms_ = {};
63 std::vector<int> lookupIndices_ = { 1, 2 };
66 TEST_F(DensityFittingAmplitudeLookupTest, Unity)
68 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
69 const auto lookupResult = lookup(charges_, masses_, lookupIndices_);
70 EXPECT_EQ(lookupResult[0], 1);
71 EXPECT_EQ(lookupResult[1], 1);
74 TEST_F(DensityFittingAmplitudeLookupTest, Charge)
76 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Charge);
77 const auto lookupResult = lookup(charges_, masses_, lookupIndices_);
78 EXPECT_EQ(lookupResult[0], 30);
79 EXPECT_EQ(lookupResult[1], 40);
82 TEST_F(DensityFittingAmplitudeLookupTest, Masses)
84 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Mass);
85 const auto lookupResult = lookup(charges_, masses_, lookupIndices_);
86 EXPECT_EQ(lookupResult[0], 3);
87 EXPECT_EQ(lookupResult[1], 4);
90 TEST_F(DensityFittingAmplitudeLookupTest, CanCopyAssign)
92 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
93 DensityFittingAmplitudeLookup lookupCopied = lookup;
94 const auto lookupResult = lookupCopied(charges_, masses_, lookupIndices_);
95 EXPECT_EQ(lookupResult[0], 1);
96 EXPECT_EQ(lookupResult[1], 1);
99 TEST_F(DensityFittingAmplitudeLookupTest, CanCopyConstruct)
101 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
102 DensityFittingAmplitudeLookup lookupCopied(lookup);
103 const auto lookupResult = lookupCopied(charges_, masses_, lookupIndices_);
104 EXPECT_EQ(lookupResult[0], 1);
105 EXPECT_EQ(lookupResult[1], 1);
108 TEST_F(DensityFittingAmplitudeLookupTest, CanMoveAssign)
110 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
111 DensityFittingAmplitudeLookup lookupCopied = std::move(lookup);
112 const auto lookupResult = lookupCopied(charges_, masses_, lookupIndices_);
113 EXPECT_EQ(lookupResult[0], 1);
114 EXPECT_EQ(lookupResult[1], 1);
117 TEST_F(DensityFittingAmplitudeLookupTest, CanMoveConstruct)
119 DensityFittingAmplitudeLookup lookup(DensityFittingAmplitudeMethod::Unity);
120 DensityFittingAmplitudeLookup lookupCopied(std::move(lookup));
121 const auto lookupResult = lookupCopied(charges_, masses_, lookupIndices_);
122 EXPECT_EQ(lookupResult[0], 1);
123 EXPECT_EQ(lookupResult[1], 1);