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37 * This implements basic nblib utility tests
39 * \author Victor Holanda <victor.holanda@cscs.ch>
40 * \author Joe Jordan <ejjordan@kth.se>
41 * \author Prashanth Kanduri <kanduri@cscs.ch>
42 * \author Sebastian Keller <keller@cscs.ch>
46 #include <gtest/gtest.h>
48 #include "nblib/listed_forces/conversions.hpp"
50 #include "testutils/testasserts.h"
60 ListedInteractionData someBondsAndAngles()
62 ListedInteractionData interactions;
63 HarmonicBondType bond1{ 10, 0.1 };
64 HarmonicBondType bond2{ 20, 0.2 };
65 std::vector<HarmonicBondType> bonds{ bond1, bond2 };
66 pickType<HarmonicBondType>(interactions).parameters = bonds;
68 HarmonicAngle angle1(100, Degrees(100));
69 HarmonicAngle angle2(200, Degrees(101));
70 std::vector<HarmonicAngle> angles{ angle1, angle2 };
71 pickType<HarmonicAngle>(interactions).parameters = angles;
73 std::vector<InteractionIndex<HarmonicBondType>> bondIndices{ { 0, 1, 0 }, { 1, 2, 0 }, { 2, 3, 1 } };
74 pickType<HarmonicBondType>(interactions).indices = std::move(bondIndices);
76 std::vector<InteractionIndex<HarmonicAngle>> angleIndices{ { 0, 1, 2, 0 }, { 1, 2, 3, 1 } };
77 pickType<HarmonicAngle>(interactions).indices = std::move(angleIndices);
82 TEST(ListedShims, ParameterConversion)
84 ListedInteractionData interactions = someBondsAndAngles();
86 auto [idef, gmx_params] = createFFparams(interactions);
88 EXPECT_EQ(gmx_params->iparams.size(), 4);
89 EXPECT_EQ(gmx_params->iparams[0].harmonic.rA,
90 pickType<HarmonicBondType>(interactions).parameters[0].equilConstant());
91 EXPECT_REAL_EQ_TOL(gmx_params->iparams[2].harmonic.rA,
92 pickType<HarmonicAngle>(interactions).parameters[0].equilConstant() / DEG2RAD,
93 gmx::test::defaultRealTolerance());
95 EXPECT_EQ(idef->il[F_BONDS].iatoms.size(), 9);
96 std::vector<int> bondIatoms{ 0, 0, 1, 0, 1, 2, 1, 2, 3 };
97 EXPECT_EQ(idef->il[F_BONDS].iatoms, bondIatoms);
98 std::vector<int> angleIatoms{ 2, 0, 1, 2, 3, 1, 2, 3 };
99 EXPECT_EQ(idef->il[F_ANGLES].iatoms, angleIatoms);