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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/gmxcalculator.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 = nblib::setupGmxForceCalculator(
73 simState.topology(), simState.coordinates(), simState.box(), options);
75 gmx::ArrayRef<Vec3> forces(simState.forces());
76 ASSERT_NO_THROW(forceCalculator->compute(simState.coordinates(), forces));
78 RefDataChecker forcesOutputTest(5e-5);
79 forcesOutputTest.testArrays<Vec3>(forces, "SPC-methanol forces");
82 TEST(NBlibTest, ExpectedNumberOfForces)
84 auto options = NBKernelOptions();
85 options.nbnxmSimd = SimdKernels::SimdNo;
87 SpcMethanolSimulationStateBuilder spcMethanolSystemBuilder;
89 auto simState = spcMethanolSystemBuilder.setupSimulationState();
90 auto forceCalculator = nblib::setupGmxForceCalculator(
91 simState.topology(), simState.coordinates(), simState.box(), options);
93 gmx::ArrayRef<Vec3> forces(simState.forces());
94 forceCalculator->compute(simState.coordinates(), forces);
95 EXPECT_EQ(simState.topology().numParticles(), forces.size());
98 TEST(NBlibTest, CanIntegrateSystem)
100 auto options = NBKernelOptions();
101 options.nbnxmSimd = SimdKernels::SimdNo;
102 options.numIterations = 1;
104 SpcMethanolSimulationStateBuilder spcMethanolSystemBuilder;
106 auto simState = spcMethanolSystemBuilder.setupSimulationState();
107 auto forceCalculator = nblib::setupGmxForceCalculator(
108 simState.topology(), simState.coordinates(), simState.box(), options);
110 LeapFrog integrator(simState.topology(), simState.box());
112 for (int iter = 0; iter < options.numIterations; iter++)
114 gmx::ArrayRef<Vec3> forces(simState.forces());
115 forceCalculator->compute(simState.coordinates(), simState.forces());
116 EXPECT_NO_THROW(integrator.integrate(
117 1.0, simState.coordinates(), simState.velocities(), simState.forces()));
122 * Check if the following aspects of the ForceCalculator and
123 * LeapFrog (integrator) work as expected:
125 * 1. Calling the ForceCalculator::compute() function makes no change
126 * to the internal representation of the system. Calling it repeatedly
127 * without update should return the same vector of forces.
129 * 2. Once the LeapFrog objects integrates for the given time using the
130 * forces, there the coordinates in SimulationState must change.
131 * Calling the compute() function must now generate a new set of forces.
134 TEST(NBlibTest, UpdateChangesForces)
136 auto options = NBKernelOptions();
137 options.nbnxmSimd = SimdKernels::SimdNo;
138 options.numIterations = 1;
140 SpcMethanolSimulationStateBuilder spcMethanolSystemBuilder;
142 auto simState = spcMethanolSystemBuilder.setupSimulationState();
143 auto forceCalculator = nblib::setupGmxForceCalculator(
144 simState.topology(), simState.coordinates(), simState.box(), options);
146 LeapFrog integrator(simState.topology(), simState.box());
149 gmx::ArrayRef<Vec3> forces(simState.forces());
150 forceCalculator->compute(simState.coordinates(), simState.forces());
152 // copy computed forces to another array
153 std::vector<Vec3> forces_1(forces.size());
154 std::copy(forces.begin(), forces.end(), begin(forces_1));
156 // zero original force buffer
157 zeroCartesianArray(forces);
159 // check if forces change without update step
160 forceCalculator->compute(simState.coordinates(), forces);
162 // check if forces change without update
163 for (size_t i = 0; i < forces_1.size(); i++)
165 for (int j = 0; j < dimSize; j++)
167 EXPECT_EQ(forces[i][j], forces_1[i][j]);
172 integrator.integrate(1.0, simState.coordinates(), simState.velocities(), simState.forces());
174 // zero original force buffer
175 zeroCartesianArray(forces);
178 forceCalculator->compute(simState.coordinates(), forces);
179 std::vector<Vec3> forces_2(forces.size());
180 std::copy(forces.begin(), forces.end(), begin(forces_2));
182 // check if forces change after update
183 for (size_t i = 0; i < forces_1.size(); i++)
185 for (int j = 0; j < dimSize; j++)
187 EXPECT_NE(forces_1[i][j], forces_2[i][j]);
192 TEST(NBlibTest, ArgonOplsaForcesAreCorrect)
194 auto options = NBKernelOptions();
195 options.nbnxmSimd = SimdKernels::SimdNo;
196 options.coulombType = CoulombType::Cutoff;
198 ArgonSimulationStateBuilder argonSystemBuilder(fftypes::OPLSA);
200 auto simState = argonSystemBuilder.setupSimulationState();
201 auto forceCalculator = nblib::setupGmxForceCalculator(
202 simState.topology(), simState.coordinates(), simState.box(), options);
204 gmx::ArrayRef<Vec3> testForces(simState.forces());
205 forceCalculator->compute(simState.coordinates(), simState.forces());
207 RefDataChecker forcesOutputTest(1e-7);
208 forcesOutputTest.testArrays<Vec3>(testForces, "Argon forces");
211 TEST(NBlibTest, ArgonGromos43A1ForcesAreCorrect)
213 auto options = NBKernelOptions();
214 options.nbnxmSimd = SimdKernels::SimdNo;
215 options.coulombType = CoulombType::Cutoff;
217 ArgonSimulationStateBuilder argonSystemBuilder(fftypes::GROMOS43A1);
219 auto simState = argonSystemBuilder.setupSimulationState();
220 auto forceCalculator = nblib::setupGmxForceCalculator(
221 simState.topology(), simState.coordinates(), simState.box(), options);
223 gmx::ArrayRef<Vec3> testForces(simState.forces());
224 forceCalculator->compute(simState.coordinates(), simState.forces());
226 RefDataChecker forcesOutputTest(1e-7);
227 forcesOutputTest.testArrays<Vec3>(testForces, "Argon forces");