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37 * Tests for functionality of the "angle" trajectory analysis module.
39 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
40 * \ingroup module_applied_forces
44 #include "gromacs/applied-forces/electricfield.h"
46 #include <gtest/gtest.h>
48 #include "gromacs/gmxlib/network.h"
49 #include "gromacs/math/vec.h"
50 #include "gromacs/mdlib/forcerec.h"
51 #include "gromacs/mdtypes/enerdata.h"
52 #include "gromacs/mdtypes/forceoutput.h"
53 #include "gromacs/mdtypes/iforceprovider.h"
54 #include "gromacs/mdtypes/imdmodule.h"
55 #include "gromacs/mdtypes/imdpoptionprovider.h"
56 #include "gromacs/mdtypes/inputrec.h"
57 #include "gromacs/mdtypes/mdatom.h"
58 #include "gromacs/options/options.h"
59 #include "gromacs/options/treesupport.h"
60 #include "gromacs/utility/arrayref.h"
61 #include "gromacs/utility/keyvaluetreebuilder.h"
62 #include "gromacs/utility/keyvaluetreetransform.h"
63 #include "gromacs/utility/real.h"
64 #include "gromacs/utility/smalloc.h"
65 #include "gromacs/utility/stringcompare.h"
66 #include "gromacs/utility/stringutil.h"
68 #include "testutils/testasserts.h"
73 /********************************************************************
77 class ElectricFieldTest : public ::testing::Test
87 gmx::test::FloatingPointTolerance tolerance(
88 gmx::test::relativeToleranceAsFloatingPoint(1.0, 0.005));
89 auto module(gmx::createElectricFieldModule());
92 const char *dimXYZ[3] = { "x", "y", "z" };
93 GMX_RELEASE_ASSERT(dim >= 0 && dim < DIM, "Dimension should be 0, 1 or 2");
95 gmx::KeyValueTreeBuilder mdpValues;
96 mdpValues.rootObject().addValue(gmx::formatString("electric-field-%s", dimXYZ[dim]),
97 gmx::formatString("%g %g %g %g", E0, omega, t0, sigma));
99 gmx::KeyValueTreeTransformer transform;
100 transform.rules()->addRule()
101 .keyMatchType("/", gmx::StringCompareType::CaseAndDashInsensitive);
102 module->mdpOptionProvider()->initMdpTransform(transform.rules());
103 auto result = transform.transform(mdpValues.build(), nullptr);
104 gmx::Options moduleOptions;
105 module->mdpOptionProvider()->initMdpOptions(&moduleOptions);
106 gmx::assignOptionsFromKeyValueTree(&moduleOptions, result.object(), nullptr);
108 ForceProviders forceProviders;
109 module->initForceProviders(&forceProviders);
112 PaddedRVecVector f = { { 0, 0, 0 } };
113 gmx::ForceWithVirial forceWithVirial(f, true);
115 snew(md.chargeA, md.homenr);
118 t_commrec *cr = init_commrec();
119 matrix boxDummy = { {0, 0, 0}, {0, 0, 0}, {0, 0, 0} };
120 gmx_enerdata_t enerdDummy;
122 gmx::ForceProviderInput forceProviderInput(gmx::EmptyArrayRef {}, md, 0.0, boxDummy, *cr);
123 gmx::ForceProviderOutput forceProviderOutput(&forceWithVirial, &enerdDummy);
124 forceProviders.calculateForces(forceProviderInput, &forceProviderOutput);
127 EXPECT_REAL_EQ_TOL(f[0][dim], expectedValue, tolerance);
132 TEST_F(ElectricFieldTest, Static)
134 test(0, 1, 0, 0, 0, 96.4853363);
137 TEST_F(ElectricFieldTest, Oscillating)
139 test(0, 1, 5, 0.2, 0, 96.4853363);
142 TEST_F(ElectricFieldTest, Pulsed)
144 test(0, 1, 5, 0.5, 1, -68.215782);