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35 /*! \internal \file
36 * \brief Tests for expanded ensemble
37 *
38 * This file contains unit tests for functions used by the expanded
39 * ensemble.
40 *
41 * \todo Add more tests as the expanded ensemble implementation
42 * gets more modular (#3848).
43 *
44 * \author Pascal Merz <pascal.merz@me.com>
45 * \author Michael Shirts <michael.shirts@colorado.edu>
46 * \ingroup module_mdlib
47 */
48 #include "gmxpre.h"
49
50 #include <cmath>
51
52 #include <gtest/gtest.h>
53
54 #include "gromacs/mdlib/expanded_internal.h"
55 #include "gromacs/mdtypes/md_enums.h"
56
57 #include "testutils/testasserts.h"
58
59 namespace gmx
60 {
61 namespace test
62 {
63 namespace
64 {
65
66 //! Test fixture accepting a value to pass into calculateAcceptanceWeight
67 class CalculateAcceptanceWeightSimple : public ::testing::Test, public ::testing::WithParamInterface<real>
68 {
69 };
70 // Check that unimplemented calculation modes throw
TEST_P(CalculateAcceptanceWeightSimple,UnknownCalculationModeThrows)71 TEST_P(CalculateAcceptanceWeightSimple, UnknownCalculationModeThrows)
72 {
73 for (auto calculationMode = 0; calculationMode < elamstatsNR; ++calculationMode)
74 {
75 if (calculationMode != elamstatsBARKER && calculationMode != elamstatsMINVAR
76 && calculationMode != elamstatsMETROPOLIS)
77 {
78 EXPECT_THROW_GMX(calculateAcceptanceWeight(calculationMode, GetParam()), NotImplementedError);
79 }
80 }
81 }
82 // Check that implemented calculation modes don't throw
TEST_P(CalculateAcceptanceWeightSimple,KnownCalculationModeDoesNotThrow)83 TEST_P(CalculateAcceptanceWeightSimple, KnownCalculationModeDoesNotThrow)
84 {
85 EXPECT_NO_THROW(calculateAcceptanceWeight(elamstatsMETROPOLIS, GetParam()));
86 EXPECT_NO_THROW(calculateAcceptanceWeight(elamstatsBARKER, GetParam()));
87 EXPECT_NO_THROW(calculateAcceptanceWeight(elamstatsMINVAR, GetParam()));
88 }
89 // Barker and MinVar are expected to be equal
TEST_P(CalculateAcceptanceWeightSimple,BarkerAndMinVarAreIdentical)90 TEST_P(CalculateAcceptanceWeightSimple, BarkerAndMinVarAreIdentical)
91 {
92 EXPECT_EQ(calculateAcceptanceWeight(elamstatsBARKER, GetParam()),
93 calculateAcceptanceWeight(elamstatsMINVAR, GetParam()));
94 }
95
96 /*! \brief Test fixture accepting a calculation mode and an input value for
97 * calculateAcceptanceWeight as well as the expected output value
98 */
99 using RegressionTuple = std::tuple<int, real, real>;
100 class CalculateAcceptanceWeightRangeRegression :
101 public ::testing::Test,
102 public ::testing::WithParamInterface<RegressionTuple>
103 {
104 };
105 // Check that output is as expected
TEST_P(CalculateAcceptanceWeightRangeRegression,ValuesMatch)106 TEST_P(CalculateAcceptanceWeightRangeRegression, ValuesMatch)
107 {
108 const auto calculationMode = std::get<0>(GetParam());
109 const auto inputValue = std::get<1>(GetParam());
110 const auto expectedOutput = std::get<2>(GetParam());
111
112 EXPECT_REAL_EQ(expectedOutput, calculateAcceptanceWeight(calculationMode, inputValue));
113 }
114
115 INSTANTIATE_TEST_CASE_P(
116 SimpleTests,
117 CalculateAcceptanceWeightSimple,
118 ::testing::Values(1., -1., 0., GMX_REAL_NEGZERO, GMX_REAL_EPS, -GMX_REAL_EPS, GMX_REAL_MAX, -GMX_REAL_MAX));
119 INSTANTIATE_TEST_CASE_P(
120 RegressionTests,
121 CalculateAcceptanceWeightRangeRegression,
122 ::testing::Values(RegressionTuple{ elamstatsMETROPOLIS, 0.0, 1.0 },
123 RegressionTuple{ elamstatsMETROPOLIS, GMX_REAL_NEGZERO, 1.0 },
124 RegressionTuple{ elamstatsMETROPOLIS, GMX_REAL_EPS, 1.0 },
125 RegressionTuple{ elamstatsMETROPOLIS, -1.0, 1.0 },
126 RegressionTuple{ elamstatsMETROPOLIS, -GMX_REAL_MAX, 1.0 },
127 RegressionTuple{ elamstatsMETROPOLIS, 1.0, std::exp(-1.0) },
128 RegressionTuple{ elamstatsMETROPOLIS, GMX_REAL_MAX, 0.0 },
129 RegressionTuple{ elamstatsBARKER, 0.0, 0.5 },
130 RegressionTuple{ elamstatsBARKER, GMX_REAL_NEGZERO, 0.5 },
131 RegressionTuple{ elamstatsBARKER, GMX_REAL_EPS, 0.5 },
132 RegressionTuple{ elamstatsBARKER, -1.0, 1.0 / (1.0 + std::exp(-1.0)) },
133 RegressionTuple{ elamstatsBARKER, -GMX_REAL_MAX, 1.0 },
134 RegressionTuple{ elamstatsBARKER, 1.0, 1.0 / (1.0 + std::exp(1.0)) },
135 RegressionTuple{ elamstatsBARKER, GMX_REAL_MAX, 0.0 }));
136
137 } // namespace
138 } // namespace test
139 } // namespace gmx
140