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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 TEST(NBlibTest, SpcMethanolForcesAreCorrect)
65 auto options = NBKernelOptions();
66 options.nbnxmSimd = SimdKernels::SimdNo;
67 options.coulombType = CoulombType::Cutoff;
69 SpcMethanolSimulationStateBuilder spcMethanolSystemBuilder;
71 auto simState = spcMethanolSystemBuilder.setupSimulationState();
72 auto forceCalculator = ForceCalculator(simState, options);
74 gmx::ArrayRef<Vec3> forces(simState.forces());
75 ASSERT_NO_THROW(forceCalculator.compute(simState.coordinates(), forces));
77 RefDataChecker forcesOutputTest(5e-5);
78 forcesOutputTest.testArrays<Vec3>(forces, "SPC-methanol forces");
81 TEST(NBlibTest, ExpectedNumberOfForces)
83 auto options = NBKernelOptions();
84 options.nbnxmSimd = SimdKernels::SimdNo;
86 SpcMethanolSimulationStateBuilder spcMethanolSystemBuilder;
88 auto simState = spcMethanolSystemBuilder.setupSimulationState();
89 auto forceCalculator = ForceCalculator(simState, options);
91 gmx::ArrayRef<Vec3> forces(simState.forces());
92 forceCalculator.compute(simState.coordinates(), forces);
93 EXPECT_EQ(simState.topology().numParticles(), forces.size());
96 TEST(NBlibTest, CanIntegrateSystem)
98 auto options = NBKernelOptions();
99 options.nbnxmSimd = SimdKernels::SimdNo;
100 options.numIterations = 1;
102 SpcMethanolSimulationStateBuilder spcMethanolSystemBuilder;
104 auto simState = spcMethanolSystemBuilder.setupSimulationState();
105 auto forceCalculator = ForceCalculator(simState, options);
107 LeapFrog integrator(simState.topology(), simState.box());
109 for (int iter = 0; iter < options.numIterations; iter++)
111 gmx::ArrayRef<Vec3> forces(simState.forces());
112 forceCalculator.compute(simState.coordinates(), simState.forces());
113 EXPECT_NO_THROW(integrator.integrate(
114 1.0, simState.coordinates(), simState.velocities(), simState.forces()));
119 * Check if the following aspects of the ForceCalculator and
120 * LeapFrog (integrator) work as expected:
122 * 1. Calling the ForceCalculator::compute() function makes no change
123 * to the internal representation of the system. Calling it repeatedly
124 * without update should return the same vector of forces.
126 * 2. Once the LeapFrog objects integrates for the given time using the
127 * forces, there the coordinates in SimulationState must change.
128 * Calling the compute() function must now generate a new set of forces.
131 TEST(NBlibTest, UpdateChangesForces)
133 auto options = NBKernelOptions();
134 options.nbnxmSimd = SimdKernels::SimdNo;
135 options.numIterations = 1;
137 SpcMethanolSimulationStateBuilder spcMethanolSystemBuilder;
139 auto simState = spcMethanolSystemBuilder.setupSimulationState();
140 auto forceCalculator = ForceCalculator(simState, options);
142 LeapFrog integrator(simState.topology(), simState.box());
145 gmx::ArrayRef<Vec3> forces(simState.forces());
146 forceCalculator.compute(simState.coordinates(), simState.forces());
148 // copy computed forces to another array
149 std::vector<Vec3> forces_1(forces.size());
150 std::copy(forces.begin(), forces.end(), begin(forces_1));
152 // zero original force buffer
153 zeroCartesianArray(forces);
155 // check if forces change without update step
156 forceCalculator.compute(simState.coordinates(), forces);
158 // check if forces change without update
159 for (size_t i = 0; i < forces_1.size(); i++)
161 for (int j = 0; j < dimSize; j++)
163 EXPECT_EQ(forces[i][j], forces_1[i][j]);
168 integrator.integrate(1.0, simState.coordinates(), simState.velocities(), simState.forces());
170 // zero original force buffer
171 zeroCartesianArray(forces);
174 forceCalculator.compute(simState.coordinates(), forces);
175 std::vector<Vec3> forces_2(forces.size());
176 std::copy(forces.begin(), forces.end(), begin(forces_2));
178 // check if forces change after update
179 for (size_t i = 0; i < forces_1.size(); i++)
181 for (int j = 0; j < dimSize; j++)
183 EXPECT_NE(forces_1[i][j], forces_2[i][j]);
188 TEST(NBlibTest, ArgonOplsaForcesAreCorrect)
190 auto options = NBKernelOptions();
191 options.nbnxmSimd = SimdKernels::SimdNo;
192 options.coulombType = CoulombType::Cutoff;
194 ArgonSimulationStateBuilder argonSystemBuilder(fftypes::OPLSA);
196 auto simState = argonSystemBuilder.setupSimulationState();
197 auto forceCalculator = ForceCalculator(simState, options);
199 gmx::ArrayRef<Vec3> testForces(simState.forces());
200 forceCalculator.compute(simState.coordinates(), simState.forces());
202 RefDataChecker forcesOutputTest(1e-7);
203 forcesOutputTest.testArrays<Vec3>(testForces, "Argon forces");
206 TEST(NBlibTest, ArgonGromos43A1ForcesAreCorrect)
208 auto options = NBKernelOptions();
209 options.nbnxmSimd = SimdKernels::SimdNo;
210 options.coulombType = CoulombType::Cutoff;
212 ArgonSimulationStateBuilder argonSystemBuilder(fftypes::GROMOS43A1);
214 auto simState = argonSystemBuilder.setupSimulationState();
215 auto forceCalculator = ForceCalculator(simState, options);
217 gmx::ArrayRef<Vec3> testForces(simState.forces());
218 forceCalculator.compute(simState.coordinates(), simState.forces());
220 RefDataChecker forcesOutputTest(1e-7);
221 forcesOutputTest.testArrays<Vec3>(testForces, "Argon forces");