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37 * Implements test of exponential fitting routines
39 * \author Anders Gärdenäs <anders.gardenas@gmail.com>
40 * \author David van der Spoel <david.vanderspoel@icm.uu.se>
41 * \ingroup module_correlationfunctions
45 #include "gromacs/correlationfunctions/expfit.h"
49 #include <gtest/gtest.h>
51 #include "gromacs/fileio/oenv.h"
52 #include "gromacs/fileio/xvgr.h"
53 #include "gromacs/utility/smalloc.h"
55 #include "testutils/refdata.h"
56 #include "testutils/testasserts.h"
57 #include "testutils/testfilemanager.h"
69 std::vector
<real
> x_
, y_
;
70 real startTime_
, endTime_
, dt_
;
73 class ExpfitTest
: public ::testing::Test
77 static std::vector
<ExpfitData
> data_
;
78 test::TestReferenceData refData_
;
79 test::TestReferenceChecker checker_
;
81 : checker_(refData_
.rootChecker())
85 // Static initiation, only run once every test.
86 static void SetUpTestCase()
88 double ** tempValues
= nullptr;
89 std::vector
<std::string
> fileName
;
90 fileName
.push_back(test::TestFileManager::getInputFilePath("testINVEXP.xvg"));
91 fileName
.push_back(test::TestFileManager::getInputFilePath("testPRES.xvg"));
92 fileName
.push_back(test::TestFileManager::getInputFilePath("testINVEXP79.xvg"));
93 fileName
.push_back(test::TestFileManager::getInputFilePath("testERF.xvg"));
94 fileName
.push_back(test::TestFileManager::getInputFilePath("testERREST.xvg"));
95 for (std::vector
<std::string
>::iterator i
= fileName
.begin(); i
< fileName
.end(); ++i
)
97 const char * name
= i
->c_str();
100 ed
.nrLines_
= read_xvg(name
, &tempValues
, &nrColumns
);
101 ed
.dt_
= tempValues
[0][1] - tempValues
[0][0];
102 ed
.startTime_
= tempValues
[0][0];
103 ed
.endTime_
= tempValues
[0][ed
.nrLines_
-1];
104 for (int j
= 0; j
< ed
.nrLines_
; j
++)
106 ed
.x_
.push_back((real
)tempValues
[0][j
]);
107 ed
.y_
.push_back((real
)tempValues
[1][j
]);
111 // Free memory that was allocated in read_xvg
112 for (int j
= 0; j
< nrColumns
; j
++)
114 sfree(tempValues
[j
]);
115 tempValues
[j
] = nullptr;
118 tempValues
= nullptr;
122 static void TearDownTestCase()
126 void test(int type
, double result
[], double tolerance
,
127 unsigned int testType
)
129 int nfitparm
= effnNparams(type
);
130 gmx_output_env_t
*oenv
;
132 if (testType
>= data_
.size())
134 GMX_THROW(InvalidInputError("testType out of range"));
136 output_env_init_default(&oenv
);
137 do_lmfit(data_
[testType
].nrLines_
,
138 &(data_
[testType
].y_
[0]),
141 &(data_
[testType
].x_
[0]),
142 data_
[testType
].startTime_
,
143 data_
[testType
].endTime_
,
144 oenv
, false, type
, result
, 0, nullptr);
145 output_env_done(oenv
);
146 checker_
.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, tolerance
));
147 checker_
.checkSequenceArray(nfitparm
, result
, "result");
153 std::vector
<ExpfitData
> ExpfitTest::data_
;
155 TEST_F (ExpfitTest
, EffnEXP1
) {
156 double param
[] = {25};
157 test(effnEXP1
, param
, 1e-5, 0);
160 TEST_F (ExpfitTest
, EffnEXP2
) {
161 double param
[] = {35, 0.5};
162 test(effnEXP2
, param
, 3e-5, 0);
165 TEST_F (ExpfitTest
, EffnEXPEXP
) {
166 double param
[] = {5, 0.5, 45};
167 test(effnEXPEXP
, param
, 1e-2, 0);
170 TEST_F (ExpfitTest
, EffnEXP5
) {
171 double param
[] = {0.5, 5, 0.5, 50, 0.002};
172 test(effnEXP5
, param
, 1e-2, 2);
175 TEST_F (ExpfitTest
, EffnEXP7
) {
176 double param
[] = {0.1, 2, 0.5, 30, 0.3, 50, -0.002};
177 test(effnEXP7
, param
, 1e-2, 2);
180 TEST_F (ExpfitTest
, EffnEXP9
) {
181 double param
[] = {0.4, 5, 0.2, 30, 0.1, 70, 0.2, 200, -0.05};
182 test(effnEXP9
, param
, 4e-2, 2);
185 TEST_F (ExpfitTest
, EffnERF
) {
186 double param
[] = {80, 120, 180, 5};
187 test(effnERF
, param
, 1e-1, 3);
190 TEST_F (ExpfitTest
, EffnERREST
) {
191 double param
[] = {1, 0.9, 100};
192 test(effnERREST
, param
, 5e-3, 4);
195 TEST_F (ExpfitTest
, EffnVAC
) {
196 double param
[] = {0.6, 0.1};
197 test(effnVAC
, param
, 0.05, 0);
200 TEST_F (ExpfitTest
, EffnPRES
) {
201 double param
[] = {0.6, 10, 7, 1, 0.25, 2};
202 test(effnPRES
, param
, 1e-4, 1);