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37 * \brief Tests routines in freeenergyparameters.h .
39 * \author Christian Blau <blau@kth.se>
44 #include "gromacs/mdlib/freeenergyparameters.h"
46 #include <gtest/gtest.h>
48 #include "gromacs/mdtypes/inputrec.h"
50 #include "gromacs/utility/arrayref.h"
51 #include "gromacs/utility/enumerationhelpers.h"
52 #include "testutils/testasserts.h"
53 #include "testutils/testmatchers.h"
64 /*! \brief Parameters that will vary from test to test.
66 struct FreeEnergyParameterTestParameters
68 //! current state of lambda in the simulation, -1 if not set
69 int currentLambdaState = -1;
70 //! Fractional value of lambda to start from, -1 if not set
71 double initLambda = -1;
72 //! The initial number of the state, -1 if not set
73 int initFepState = -1;
74 //! Change of lambda per time step (fraction of (0.1)
75 double deltaLambda = 0;
76 //! number of lambda entries
78 //! the current simulation step
80 //! the expected lambda at the current simulation step
81 gmx::EnumerationArray<FreeEnergyPerturbationCouplingType, real> expectedLambdas = { -1, -1, -1,
87 /*! \brief Sets of parameters on which to run the tests.
89 const FreeEnergyParameterTestParameters freeEnergyParameterSets[] = {
90 // no parameters set at all
91 { -1, -1, -1, 0, 1, 0, { -1, -1, -1, -1, -1, -1, -1 } },
92 // setting current lambda state to 0, no other variables set, using eftpNR * [0.8] as lambda state matrix
93 { 0, -1, -1, 0, 1, 1, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
94 // setting current lambda state to 1, no other variables set, using eftpNR * [0.2,0.8] as lambda state matrix
95 { 1, -1, -1, 0, 2, 1, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
96 // test that non-zero deltaLambda trumps current lambda state
97 // setting current lambda state to 1, using deltaLambda 0.1 and setp 0 and eftpNR * [0.2,0.8] as lambda state matrix
98 { 1, -1, -1, 0.1, 2, 0, { 0.2, 0.2, 0.2, 0.2, 0.2, 0.2, 0.2 } },
99 // test that interpolating lambda values starting
100 // from lambda = 0, deltaLambda = 0.1, step = 10 results in values at end-state
101 { 1, 0, -1, 0.1, 2, 10, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
102 // interpolating half the way
103 { 1, 0, -1, 0.1, 2, 5, { 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5 } },
104 // starting from end-state 1 and move lambda half-way with negative deltaLambda = -0.1
105 { -1, -1, 1, -0.1, 2, 5, { 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5 } },
106 // starting from end-state 1 and move one step backwards with negative deltaLambda = -0.1
107 { -1, -1, 1, -0.1, 2, 1, { 0.74, 0.74, 0.74, 0.74, 0.74, 0.74, 0.74 } },
108 // three lambda states, the last two equal ([0.2,0.8,0.8]), move forward with deltaLambda = 0.1
109 { -1, -1, 0, 0.1, 3, 0, { 0.2, 0.2, 0.2, 0.2, 0.2, 0.2, 0.2 } },
110 { -1, -1, 0, 0.1, 3, 3, { 0.56, 0.56, 0.56, 0.56, 0.56, 0.56, 0.56 } },
111 { -1, -1, 0, 0.1, 3, 7, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
112 { -1, -1, 0, 0.1, 3, 8, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
113 { -1, -1, 0, 0.1, 3, 10, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
114 // three lambda states, the last two equal ([0.2,0.8,0.8]), move backwards
115 { -1, -1, 2, -0.1, 3, 1, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
116 { -1, -1, 2, -0.1, 3, 2, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
117 { -1, -1, 2, -0.1, 3, 3, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
118 { -1, -1, 2, -0.1, 3, 5, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
119 { -1, -1, 2, -0.1, 3, 7, { 0.56, 0.56, 0.56, 0.56, 0.56, 0.56, 0.56 } },
120 { -1, -1, 2, -0.1, 3, 8, { 0.44, 0.44, 0.44, 0.44, 0.44, 0.44, 0.44 } },
121 { -1, -1, 2, -0.1, 3, 10, { 0.2, 0.2, 0.2, 0.2, 0.2, 0.2, 0.2 } },
122 // three lambda states, the last two equal ([0.2,0.8,0.8]), start in middle state, move backwards
123 { -1, -1, 1, -0.1, 3, 0, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
124 { -1, -1, 1, -0.1, 3, 2, { 0.56, 0.56, 0.56, 0.56, 0.56, 0.56, 0.56 } },
125 { -1, -1, 1, -0.1, 3, 3, { 0.44, 0.44, 0.44, 0.44, 0.44, 0.44, 0.44 } },
128 /*! \brief Test for setting free energy parameters.
130 class FreeEnergyParameterTest : public ::testing::TestWithParam<FreeEnergyParameterTestParameters>
133 //! Fills in the required FEP values for testing from the test parameters
134 t_lambda getFepVals()
137 fepvals.init_fep_state = GetParam().initFepState;
138 fepvals.init_lambda = GetParam().initLambda;
139 fepvals.delta_lambda = GetParam().deltaLambda;
140 std::fill(fepvals.all_lambda.begin(),
141 fepvals.all_lambda.end(),
142 defaultLambdaArrayForTest_[GetParam().nLambda]);
143 fepvals.n_lambda = GetParam().nLambda;
148 //! a set of default lambda arrays for different lengths
149 std::vector<std::vector<double>> defaultLambdaArrayForTest_ = { {}, { 0.8 }, { 0.2, 0.8 }, { 0.2, 0.8, 0.8 } };
152 TEST_P(FreeEnergyParameterTest, CorrectLambdas)
154 EXPECT_THAT(GetParam().expectedLambdas,
155 Pointwise(RealEq(defaultRealTolerance()),
156 currentLambdas(GetParam().step, getFepVals(), GetParam().currentLambdaState)));
159 INSTANTIATE_TEST_CASE_P(WithParameters, FreeEnergyParameterTest, ::testing::ValuesIn(freeEnergyParameterSets));