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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 "testutils/testasserts.h"
51 #include "testutils/testmatchers.h"
62 /*! \brief Parameters that will vary from test to test.
64 struct FreeEnergyParameterTestParameters
66 //! current state of lambda in the simulation, -1 if not set
67 int currentLambdaState = -1;
68 //! Fractional value of lambda to start from, -1 if not set
69 double initLambda = -1;
70 //! The initial number of the state, -1 if not set
71 int initFepState = -1;
72 //! Change of lambda per time step (fraction of (0.1)
73 double deltaLambda = 0;
74 //! number of lambda entries
76 //! the current simulation step
78 //! the expected lambda at the current simulation step
79 std::array<real, efptNR> expectedLambdas = { -1, -1, -1, -1, -1, -1, -1 };
83 /*! \brief Sets of parameters on which to run the tests.
85 const FreeEnergyParameterTestParameters freeEnergyParameterSets[] = {
86 // no parameters set at all
87 { -1, -1, -1, 0, 1, 0, { -1, -1, -1, -1, -1, -1, -1 } },
88 // setting current lambda state to 0, no other variables set, using eftpNR * [0.8] as lambda state matrix
89 { 0, -1, -1, 0, 1, 1, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
90 // setting current lambda state to 1, no other variables set, using eftpNR * [0.2,0.8] as lambda state matrix
91 { 1, -1, -1, 0, 2, 1, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
92 // test that non-zero deltaLambda trumps current lambda state
93 // setting current lambda state to 1, using deltaLambda 0.1 and setp 0 and eftpNR * [0.2,0.8] as lambda state matrix
94 { 1, -1, -1, 0.1, 2, 0, { 0.2, 0.2, 0.2, 0.2, 0.2, 0.2, 0.2 } },
95 // test that interpolating lambda values starting
96 // from lambda = 0, deltaLambda = 0.1, step = 10 results in values at end-state
97 { 1, 0, -1, 0.1, 2, 10, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
98 // interpolating half the way
99 { 1, 0, -1, 0.1, 2, 5, { 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5 } },
100 // starting from end-state 1 and move lambda half-way with negative deltaLambda = -0.1
101 { -1, -1, 1, -0.1, 2, 5, { 0.5, 0.5, 0.5, 0.5, 0.5, 0.5, 0.5 } },
102 // starting from end-state 1 and move one step backwards with negative deltaLambda = -0.1
103 { -1, -1, 1, -0.1, 2, 1, { 0.74, 0.74, 0.74, 0.74, 0.74, 0.74, 0.74 } },
104 // three lambda states, the last two equal ([0.2,0.8,0.8]), move forward with deltaLambda = 0.1
105 { -1, -1, 0, 0.1, 3, 0, { 0.2, 0.2, 0.2, 0.2, 0.2, 0.2, 0.2 } },
106 { -1, -1, 0, 0.1, 3, 3, { 0.56, 0.56, 0.56, 0.56, 0.56, 0.56, 0.56 } },
107 { -1, -1, 0, 0.1, 3, 7, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
108 { -1, -1, 0, 0.1, 3, 8, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
109 { -1, -1, 0, 0.1, 3, 10, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
110 // three lambda states, the last two equal ([0.2,0.8,0.8]), move backwards
111 { -1, -1, 2, -0.1, 3, 1, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
112 { -1, -1, 2, -0.1, 3, 2, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
113 { -1, -1, 2, -0.1, 3, 3, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
114 { -1, -1, 2, -0.1, 3, 5, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
115 { -1, -1, 2, -0.1, 3, 7, { 0.56, 0.56, 0.56, 0.56, 0.56, 0.56, 0.56 } },
116 { -1, -1, 2, -0.1, 3, 8, { 0.44, 0.44, 0.44, 0.44, 0.44, 0.44, 0.44 } },
117 { -1, -1, 2, -0.1, 3, 10, { 0.2, 0.2, 0.2, 0.2, 0.2, 0.2, 0.2 } },
118 // three lambda states, the last two equal ([0.2,0.8,0.8]), start in middle state, move backwards
119 { -1, -1, 1, -0.1, 3, 0, { 0.8, 0.8, 0.8, 0.8, 0.8, 0.8, 0.8 } },
120 { -1, -1, 1, -0.1, 3, 2, { 0.56, 0.56, 0.56, 0.56, 0.56, 0.56, 0.56 } },
121 { -1, -1, 1, -0.1, 3, 3, { 0.44, 0.44, 0.44, 0.44, 0.44, 0.44, 0.44 } },
124 /*! \brief Test for setting free energy parameters.
126 class FreeEnergyParameterTest : public ::testing::TestWithParam<FreeEnergyParameterTestParameters>
129 //! Fills in the required FEP values for testing from the test parameters
130 t_lambda getFepVals()
133 fepvals.init_fep_state = GetParam().initFepState;
134 fepvals.init_lambda = GetParam().initLambda;
135 fepvals.delta_lambda = GetParam().deltaLambda;
136 fepvals.all_lambda = getLambdaMatrix(GetParam().nLambda);
137 fepvals.n_lambda = GetParam().nLambda;
141 /*! \brief construct a lambda matrix
144 * \returns nLambda * eftpNR matrix with pre-defined values
146 double** getLambdaMatrix(int nLambda)
148 for (int i = 0; i < efptNR; ++i)
150 allLambda_[i] = defaultLambdaArrayForTest_[nLambda].data();
152 return allLambda_.data();
156 //! Construction aide for double ** matrix without snew
157 std::array<double*, efptNR> allLambda_;
158 //! a set of default lambda arrays for different lengths
159 std::vector<std::vector<double>> defaultLambdaArrayForTest_ = { {}, { 0.8 }, { 0.2, 0.8 }, { 0.2, 0.8, 0.8 } };
162 TEST_P(FreeEnergyParameterTest, CorrectLambdas)
164 EXPECT_THAT(GetParam().expectedLambdas,
165 Pointwise(RealEq(defaultRealTolerance()),
166 currentLambdas(GetParam().step, getFepVals(), GetParam().currentLambdaState)));
169 INSTANTIATE_TEST_CASE_P(WithParameters, FreeEnergyParameterTest, ::testing::ValuesIn(freeEnergyParameterSets));