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37 * This implements topology setup 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>
43 * \author Artem Zhmurov <zhmurov@gmail.com>
45 #include <gtest/gtest.h>
47 #include "gromacs/topology/exclusionblocks.h"
48 #include "nblib/forcecalculator.h"
49 #include "nblib/gmxsetup.h"
50 #include "nblib/integrator.h"
51 #include "nblib/tests/testhelpers.h"
52 #include "nblib/tests/testsystems.h"
53 #include "nblib/topology.h"
54 #include "nblib/util/setup.h"
63 // This is defined in src/gromacs/mdtypes/forcerec.h but there is also a
64 // legacy C6 macro defined there that conflicts with the nblib C6 type.
65 // Todo: Once that C6 has been refactored into a regular function, this
66 // file can just include forcerec.h
67 //! Macro to set Van der Waals interactions to atoms
68 #define SET_CGINFO_HAS_VDW(cgi) (cgi) = ((cgi) | (1 << 23))
70 TEST(NBlibTest, SpcMethanolForcesAreCorrect)
72 auto options = NBKernelOptions();
73 options.nbnxmSimd = SimdKernels::SimdNo;
74 options.coulombType = CoulombType::Cutoff;
76 SpcMethanolSimulationStateBuilder spcMethanolSystemBuilder;
78 auto simState = spcMethanolSystemBuilder.setupSimulationState();
79 auto forceCalculator = ForceCalculator(simState, options);
81 gmx::ArrayRef<Vec3> forces(simState.forces());
82 ASSERT_NO_THROW(forceCalculator.compute(simState.coordinates(), forces));
84 RefDataChecker forcesOutputTest(5e-5);
85 forcesOutputTest.testArrays<Vec3>(forces, "SPC-methanol forces");
88 TEST(NBlibTest, ExpectedNumberOfForces)
90 auto options = NBKernelOptions();
91 options.nbnxmSimd = SimdKernels::SimdNo;
93 SpcMethanolSimulationStateBuilder spcMethanolSystemBuilder;
95 auto simState = spcMethanolSystemBuilder.setupSimulationState();
96 auto forceCalculator = ForceCalculator(simState, options);
98 gmx::ArrayRef<Vec3> forces(simState.forces());
99 forceCalculator.compute(simState.coordinates(), forces);
100 EXPECT_EQ(simState.topology().numParticles(), forces.size());
103 TEST(NBlibTest, CanIntegrateSystem)
105 auto options = NBKernelOptions();
106 options.nbnxmSimd = SimdKernels::SimdNo;
107 options.numIterations = 1;
109 SpcMethanolSimulationStateBuilder spcMethanolSystemBuilder;
111 auto simState = spcMethanolSystemBuilder.setupSimulationState();
112 auto forceCalculator = ForceCalculator(simState, options);
114 LeapFrog integrator(simState.topology(), simState.box());
116 for (int iter = 0; iter < options.numIterations; iter++)
118 gmx::ArrayRef<Vec3> forces(simState.forces());
119 forceCalculator.compute(simState.coordinates(), simState.forces());
120 EXPECT_NO_THROW(integrator.integrate(
121 1.0, simState.coordinates(), simState.velocities(), simState.forces()));
126 * Check if the following aspects of the ForceCalculator and
127 * LeapFrog (integrator) work as expected:
129 * 1. Calling the ForceCalculator::compute() function makes no change
130 * to the internal representation of the system. Calling it repeatedly
131 * without update should return the same vector of forces.
133 * 2. Once the LeapFrog objects integrates for the given time using the
134 * forces, there the coordinates in SimulationState must change.
135 * Calling the compute() function must now generate a new set of forces.
138 TEST(NBlibTest, UpdateChangesForces)
140 auto options = NBKernelOptions();
141 options.nbnxmSimd = SimdKernels::SimdNo;
142 options.numIterations = 1;
144 SpcMethanolSimulationStateBuilder spcMethanolSystemBuilder;
146 auto simState = spcMethanolSystemBuilder.setupSimulationState();
147 auto forceCalculator = ForceCalculator(simState, options);
149 LeapFrog integrator(simState.topology(), simState.box());
152 gmx::ArrayRef<Vec3> forces(simState.forces());
153 forceCalculator.compute(simState.coordinates(), simState.forces());
155 // copy computed forces to another array
156 std::vector<Vec3> forces_1(forces.size());
157 std::copy(forces.begin(), forces.end(), begin(forces_1));
159 // zero original force buffer
160 zeroCartesianArray(forces);
162 // check if forces change without update step
163 forceCalculator.compute(simState.coordinates(), forces);
165 // check if forces change without update
166 for (size_t i = 0; i < forces_1.size(); i++)
168 for (int j = 0; j < dimSize; j++)
170 EXPECT_EQ(forces[i][j], forces_1[i][j]);
175 integrator.integrate(1.0, simState.coordinates(), simState.velocities(), simState.forces());
177 // zero original force buffer
178 zeroCartesianArray(forces);
181 forceCalculator.compute(simState.coordinates(), forces);
182 std::vector<Vec3> forces_2(forces.size());
183 std::copy(forces.begin(), forces.end(), begin(forces_2));
185 // check if forces change after update
186 for (size_t i = 0; i < forces_1.size(); i++)
188 for (int j = 0; j < dimSize; j++)
190 EXPECT_NE(forces_1[i][j], forces_2[i][j]);
195 TEST(NBlibTest, ArgonOplsaForcesAreCorrect)
197 auto options = NBKernelOptions();
198 options.nbnxmSimd = SimdKernels::SimdNo;
199 options.coulombType = CoulombType::Cutoff;
201 ArgonSimulationStateBuilder argonSystemBuilder(fftypes::OPLSA);
203 auto simState = argonSystemBuilder.setupSimulationState();
204 auto forceCalculator = ForceCalculator(simState, options);
206 gmx::ArrayRef<Vec3> testForces(simState.forces());
207 forceCalculator.compute(simState.coordinates(), simState.forces());
209 RefDataChecker forcesOutputTest(1e-7);
210 forcesOutputTest.testArrays<Vec3>(testForces, "Argon forces");
213 TEST(NBlibTest, ArgonGromos43A1ForcesAreCorrect)
215 auto options = NBKernelOptions();
216 options.nbnxmSimd = SimdKernels::SimdNo;
217 options.coulombType = CoulombType::Cutoff;
219 ArgonSimulationStateBuilder argonSystemBuilder(fftypes::GROMOS43A1);
221 auto simState = argonSystemBuilder.setupSimulationState();
222 auto forceCalculator = ForceCalculator(simState, options);
224 gmx::ArrayRef<Vec3> testForces(simState.forces());
225 forceCalculator.compute(simState.coordinates(), simState.forces());
227 RefDataChecker forcesOutputTest(1e-7);
228 forcesOutputTest.testArrays<Vec3>(testForces, "Argon forces");