--- /dev/null
+/*
+ * This file is part of the GROMACS molecular simulation package.
+ *
+ * Copyright (c) 2021, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
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+/*! \internal \file
+ * \brief
+ * A collection of helper utilities that allow setting up both Nblib and
+ * GROMACS fixtures for computing listed interactions given sets of parameters
+ * and coordinates
+ *
+ * \author Victor Holanda <victor.holanda@cscs.ch>
+ * \author Joe Jordan <ejjordan@kth.se>
+ * \author Prashanth Kanduri <kanduri@cscs.ch>
+ * \author Sebastian Keller <keller@cscs.ch>
+ */
+
+#ifndef NBLIB_LISTEDFORCES_LISTEDTESTHELPERS_H
+#define NBLIB_LISTEDFORCES_LISTEDTESTHELPERS_H
+
+#include "nblib/listed_forces/definitions.h"
+
+namespace nblib
+{
+class Box;
+
+//! \brief Creates a default vector of indices for two-centered interactions
+template<class Interaction, std::enable_if_t<Contains<Interaction, SupportedTwoCenterTypes>{}>* = nullptr>
+std::vector<InteractionIndex<Interaction>> indexVector()
+{
+ return { { 0, 1, 0 } };
+}
+
+//! \brief Creates a default vector of indices for three-centered interactions
+template<class Interaction, std::enable_if_t<Contains<Interaction, SupportedThreeCenterTypes>{}>* = nullptr>
+std::vector<InteractionIndex<Interaction>> indexVector()
+{
+ return { { 0, 1, 2, 0 } };
+}
+
+//! \brief Creates a default vector of indices for four-centered interactions
+template<class Interaction, std::enable_if_t<Contains<Interaction, SupportedFourCenterTypes>{}>* = nullptr>
+std::vector<InteractionIndex<Interaction>> indexVector()
+{
+ return { { 0, 1, 2, 3, 0 } };
+}
+
+} // namespace nblib
+
+#endif // NBLIB_LISTEDFORCES_LISTEDTESTHELPERS_H
* \author Prashanth Kanduri <kanduri@cscs.ch>
* \author Sebastian Keller <keller@cscs.ch>
*/
+#include "gromacs/utility/arrayref.h"
#include "nblib/listed_forces/dataflow.hpp"
+#include "nblib/listed_forces/tests/listedtesthelpers.h"
+#include "nblib/tests/testhelpers.h"
#include "testutils/refdata.h"
#include "testutils/testasserts.h"
namespace nblib
{
-//! Number of atoms used in these tests.
-constexpr int c_numAtoms = 4;
+//! Coordinates for testing
+static const std::vector<gmx::RVec> c_coordinatesForDihTests = { { 0.0, 0.0, 0.0 },
+ { 0.0, 0.0, 0.2 },
+ { 0.005, 0.0, 0.1 },
+ { -0.001, 0.1, 0.0 } };
-namespace
-{
+//! Coordinates for testing angles
+static const std::vector<gmx::RVec> c_coordinatesForAngleTests = { { 1.382, 1.573, 1.482 },
+ { 1.281, 1.559, 1.596 },
+ { 1.292, 1.422, 1.663 } };
-//! Coordinates for testing
-std::vector<std::vector<gmx::RVec>> c_coordinatesForTests = {
- { { 0.0, 0.0, 0.0 }, { 0.0, 0.0, 0.2 }, { 0.005, 0.0, 0.1 }, { -0.001, 0.1, 0.0 } },
- { { 0.5, 0.0, 0.0 }, { 0.5, 0.0, 0.15 }, { 0.5, 0.07, 0.22 }, { 0.5, 0.18, 0.22 } },
- { { -0.1143, -0.0282, 0.0 }, { 0.0, 0.0434, 0.0 }, { 0.1185, -0.0138, 0.0 }, { -0.0195, 0.1498, 0.0 } }
-};
-// Parameters for harmonic bonds
-std::vector<InteractionIndex<HarmonicBondType>> c_HarmonicBondIndices{ { 0, 1, 0 }, { 1, 2, 0 }, { 2, 3, 0 } };
-std::vector<std::vector<HarmonicBondType>> c_InputHarmonicBond = { { HarmonicBondType(500, 0.15) } };
-
-// Parameters for harmonic angles
-std::vector<InteractionIndex<HarmonicAngle>> c_HarmonicAngleIndices{ { 0, 1, 2, 0 }, { 1, 2, 3, 0 } };
-std::vector<std::vector<HarmonicAngle>> c_InputHarmonicAngle = { { HarmonicAngle(50.0, Degrees(100)) } };
-
-//! Function types for testing dihedrals. Add new terms at the end.
-std::vector<std::vector<ProperDihedral>> c_InputDihs = { { { ProperDihedral(Degrees(-105.0), 15.0, 2) } } /*, { ImproperDihedral(100.0, 50.0) }*/ };
-// Todo: update test setup to allow more than one interaction type and add the following to the inputs
-// std::vector<std::vector<RyckaertBellemanDihedral>> c_InputDihs = { { RyckaertBellemanDihedral({ -7.35, 13.6, 8.4, -16.7, 1.3, 12.4 }) } };
-
-} // namespace
-
-template<class Interaction>
-class ListedForcesBase
-{
-public:
- std::vector<Interaction> input_;
- std::vector<gmx::RVec> x_;
- std::vector<InteractionIndex<Interaction>> indices_;
- PbcHolder pbcHolder_;
- gmx::test::TestReferenceData refData_;
- gmx::test::TestReferenceChecker checker_;
- std::vector<gmx::RVec> forces_;
- real energy_;
-
- ListedForcesBase(std::vector<Interaction> input,
- std::vector<gmx::RVec> coordinates,
- std::vector<InteractionIndex<Interaction>> indices) :
- input_(std::move(input)),
- x_(std::move(coordinates)),
- indices_(std::move(indices)),
- pbcHolder_(PbcType::Xyz, Box(1.5)),
- checker_(refData_.rootChecker()),
- forces_(c_numAtoms, gmx::RVec{ 0, 0, 0 })
- {
- energy_ = computeForces(gmx::ArrayRef<const InteractionIndex<Interaction>>(indices_),
- gmx::ArrayRef<const Interaction>(input_),
- x_,
- &forces_,
- pbcHolder_);
- }
-
- void checkForcesAndEnergies()
- {
- // We need quite specific tolerances here since angle functions
- // etc. are not very precise and reproducible.
- auto tolerances = gmx::test::FloatingPointTolerance(
- singleAbsoluteTolerance_, 1.0e-12, singleRelativeTolerance_, 1.0e-12, 1000, 100, false);
- checker_.setDefaultTolerance(tolerances);
- checker_.checkReal(energy_, "Epot");
- checker_.checkSequence(std::begin(forces_), std::end(forces_), "forces");
- }
-
- void setSingleTolerance(float relative, float absolute)
- {
- singleRelativeTolerance_ = relative;
- singleAbsoluteTolerance_ = absolute;
- }
-
-private:
- float singleRelativeTolerance_ = 1.0e-12;
- float singleAbsoluteTolerance_ = 1.0e-12;
-};
-
-class ProperDihedralTest :
- public ListedForcesBase<ProperDihedral>,
- public testing::TestWithParam<std::tuple<std::vector<ProperDihedral>, std::vector<gmx::RVec>>>
-{
- using Base = ListedForcesBase<ProperDihedral>;
+//! Coordinates for testing bonds
+static const std::vector<gmx::RVec> c_coordinatesForBondTests = { { 1.382, 1.573, 1.482 },
+ { 1.281, 1.559, 1.596 } };
-public:
- ProperDihedralTest() :
- Base(std::get<0>(GetParam()), std::get<1>(GetParam()), { { 0, 1, 2, 3, 0 } })
- {
- }
-};
+//! Function types for testing Harmonic bonds
+static const std::vector<HarmonicBondType> c_InputHarmonicBonds = { { HarmonicBondType(500.0, 0.15) } };
-TEST_P(ProperDihedralTest, CheckListed)
-{
- checkForcesAndEnergies();
-}
+//! Function types for testing G96 bonds
+static const std::vector<G96BondType> c_InputG96Bonds = { { G96BondType(50.0, 0.15) } };
-INSTANTIATE_TEST_SUITE_P(FourCenter,
- ProperDihedralTest,
- ::testing::Combine(::testing::ValuesIn(c_InputDihs),
- ::testing::ValuesIn(c_coordinatesForTests)));
+//! Function types for testing cubic bonds
+static const std::vector<CubicBondType> c_InputCubicBonds = { { CubicBondType(50.0, 2.0, 0.16) } };
-class HarmonicBondTest :
- public ListedForcesBase<HarmonicBondType>,
- public testing::TestWithParam<std::tuple<std::vector<HarmonicBondType>, std::vector<gmx::RVec>>>
-{
- using Base = ListedForcesBase<HarmonicBondType>;
+//! Function types for testing FENE bonds
+static const std::vector<FENEBondType> c_InputFeneBonds = { { FENEBondType(5.0, 0.4) } };
-public:
- HarmonicBondTest() :
- Base(std::get<0>(GetParam()), std::get<1>(GetParam()), c_HarmonicBondIndices)
- {
- }
-};
+//! Function types for testing Harmonic angles
+static const std::vector<HarmonicAngle> c_InputHarmonicAngles = { { HarmonicAngle(50.0, Degrees(100)) } };
-TEST_P(HarmonicBondTest, CheckListed)
+//! Function types for testing dihedrals
+static const std::vector<ProperDihedral> c_InputDihs = { { ProperDihedral(Degrees(-105.0), 15.0, 2) } };
+
+template<class Interaction, std::enable_if_t<Contains<Interaction, SupportedListedTypes>{}>* = nullptr>
+void checkForcesAndEnergiesWithRefData(std::vector<Interaction> input, gmx::ArrayRef<const gmx::RVec> x)
{
- checkForcesAndEnergies();
+ auto indices = indexVector<Interaction>();
+ PbcHolder pbcHolder(PbcType::Xyz, Box(1.5));
+ test::RefDataChecker refDataChecker(1e-4);
+ std::vector<gmx::RVec> forces(x.size(), gmx::RVec{ 0, 0, 0 });
+
+ auto energy = computeForces(gmx::ArrayRef<const InteractionIndex<Interaction>>(indices),
+ gmx::ArrayRef<const Interaction>(input),
+ x,
+ &forces,
+ pbcHolder);
+
+ refDataChecker.testReal(energy, "Epot");
+ refDataChecker.testArrays<gmx::RVec>(forces, "forces");
}
-INSTANTIATE_TEST_SUITE_P(TwoCenter,
- HarmonicBondTest,
- ::testing::Combine(::testing::ValuesIn(c_InputHarmonicBond),
- ::testing::ValuesIn(c_coordinatesForTests)));
+TEST(FourCenter, ListedForcesProperDihedralTest)
+{
+ checkForcesAndEnergiesWithRefData(c_InputDihs, c_coordinatesForDihTests);
+}
-class HarmonicAngleTest :
- public ListedForcesBase<HarmonicAngle>,
- public testing::TestWithParam<std::tuple<std::vector<HarmonicAngle>, std::vector<gmx::RVec>>>
+TEST(ThreeCenter, ListedForcesHarmonicAngleTest)
{
- using Base = ListedForcesBase<HarmonicAngle>;
+ checkForcesAndEnergiesWithRefData(c_InputHarmonicAngles, c_coordinatesForAngleTests);
+}
-public:
- HarmonicAngleTest() :
- Base(std::get<0>(GetParam()), std::get<1>(GetParam()), c_HarmonicAngleIndices)
- {
- }
-};
+TEST(TwoCenter, ListedForcesHarmonicBondTest)
+{
+ checkForcesAndEnergiesWithRefData(c_InputHarmonicBonds, c_coordinatesForBondTests);
+}
-TEST_P(HarmonicAngleTest, CheckListed)
+TEST(TwoCenter, ListedForcesG96BondTest)
{
- setSingleTolerance(1e-12, 2e-3);
- checkForcesAndEnergies();
+ checkForcesAndEnergiesWithRefData(c_InputG96Bonds, c_coordinatesForBondTests);
}
-INSTANTIATE_TEST_SUITE_P(ThreeCenter,
- HarmonicAngleTest,
- ::testing::Combine(::testing::ValuesIn(c_InputHarmonicAngle),
- ::testing::ValuesIn(c_coordinatesForTests)));
+TEST(TwoCenter, ListedForcesCubicBondTest)
+{
+ checkForcesAndEnergiesWithRefData(c_InputCubicBonds, c_coordinatesForBondTests);
+}
+
+TEST(TwoCenter, ListedForcesFeneBondTest)
+{
+ checkForcesAndEnergiesWithRefData(c_InputFeneBonds, c_coordinatesForBondTests);
+}
} // namespace nblib
biod.pnpi.spb.ru / alexxy / gromacs.git / commitdiff