#if HAVE_LMFIT
class ExpfitData
{
- public:
- int nrLines_;
- std::vector<real> x_, y_;
- real startTime_, endTime_, dt_;
+public:
+ int nrLines_;
+ std::vector<real> x_, y_;
+ real startTime_, endTime_, dt_;
};
class ExpfitTest : public ::testing::Test
{
- protected:
- static std::vector<ExpfitData> data_;
- test::TestReferenceData refData_;
- test::TestReferenceChecker checker_;
- ExpfitTest( )
- : checker_(refData_.rootChecker())
+protected:
+ static std::vector<ExpfitData> data_;
+ test::TestReferenceData refData_;
+ test::TestReferenceChecker checker_;
+ ExpfitTest() : checker_(refData_.rootChecker()) {}
+
+ // Static initiation, only run once every test.
+ static void SetUpTestCase()
+ {
+ double** tempValues = nullptr;
+ std::vector<std::string> fileName;
+ fileName.push_back(test::TestFileManager::getInputFilePath("testINVEXP.xvg"));
+ fileName.push_back(test::TestFileManager::getInputFilePath("testPRES.xvg"));
+ fileName.push_back(test::TestFileManager::getInputFilePath("testINVEXP79.xvg"));
+ fileName.push_back(test::TestFileManager::getInputFilePath("testERF.xvg"));
+ fileName.push_back(test::TestFileManager::getInputFilePath("testERREST.xvg"));
+ for (std::vector<std::string>::iterator i = fileName.begin(); i < fileName.end(); ++i)
{
- }
+ const char* name = i->c_str();
+ int nrColumns;
+ ExpfitData ed;
+ ed.nrLines_ = read_xvg(name, &tempValues, &nrColumns);
+ ed.dt_ = tempValues[0][1] - tempValues[0][0];
+ ed.startTime_ = tempValues[0][0];
+ ed.endTime_ = tempValues[0][ed.nrLines_ - 1];
+ for (int j = 0; j < ed.nrLines_; j++)
+ {
+ ed.x_.push_back(static_cast<real>(tempValues[0][j]));
+ ed.y_.push_back(static_cast<real>(tempValues[1][j]));
+ }
+ data_.push_back(ed);
- // Static initiation, only run once every test.
- static void SetUpTestCase()
- {
- double ** tempValues = nullptr;
- std::vector<std::string> fileName;
- fileName.push_back(test::TestFileManager::getInputFilePath("testINVEXP.xvg"));
- fileName.push_back(test::TestFileManager::getInputFilePath("testPRES.xvg"));
- fileName.push_back(test::TestFileManager::getInputFilePath("testINVEXP79.xvg"));
- fileName.push_back(test::TestFileManager::getInputFilePath("testERF.xvg"));
- fileName.push_back(test::TestFileManager::getInputFilePath("testERREST.xvg"));
- for (std::vector<std::string>::iterator i = fileName.begin(); i < fileName.end(); ++i)
+ // Free memory that was allocated in read_xvg
+ for (int j = 0; j < nrColumns; j++)
{
- const char * name = i->c_str();
- int nrColumns;
- ExpfitData ed;
- ed.nrLines_ = read_xvg(name, &tempValues, &nrColumns);
- ed.dt_ = tempValues[0][1] - tempValues[0][0];
- ed.startTime_ = tempValues[0][0];
- ed.endTime_ = tempValues[0][ed.nrLines_-1];
- for (int j = 0; j < ed.nrLines_; j++)
- {
- ed.x_.push_back(static_cast<real>(tempValues[0][j]));
- ed.y_.push_back(static_cast<real>(tempValues[1][j]));
- }
- data_.push_back(ed);
-
- // Free memory that was allocated in read_xvg
- for (int j = 0; j < nrColumns; j++)
- {
- sfree(tempValues[j]);
- tempValues[j] = nullptr;
- }
- sfree(tempValues);
- tempValues = nullptr;
+ sfree(tempValues[j]);
+ tempValues[j] = nullptr;
}
+ sfree(tempValues);
+ tempValues = nullptr;
}
+ }
- static void TearDownTestCase()
- {
- }
+ static void TearDownTestCase() {}
- void test(int type, double result[], double tolerance,
- unsigned int testType)
- {
- int nfitparm = effnNparams(type);
- gmx_output_env_t *oenv;
+ void test(int type, double result[], double tolerance, unsigned int testType)
+ {
+ int nfitparm = effnNparams(type);
+ gmx_output_env_t* oenv;
- if (testType >= data_.size())
- {
- GMX_THROW(InvalidInputError("testType out of range"));
- }
- output_env_init_default(&oenv);
- do_lmfit(data_[testType].nrLines_,
- &(data_[testType].y_[0]),
- nullptr,
- data_[testType].dt_,
- &(data_[testType].x_[0]),
- data_[testType].startTime_,
- data_[testType].endTime_,
- oenv, false, type, result, 0, nullptr);
- output_env_done(oenv);
- checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, tolerance));
- checker_.checkSequenceArray(nfitparm, result, "result");
+ if (testType >= data_.size())
+ {
+ GMX_THROW(InvalidInputError("testType out of range"));
}
+ output_env_init_default(&oenv);
+ do_lmfit(data_[testType].nrLines_, &(data_[testType].y_[0]), nullptr, data_[testType].dt_,
+ &(data_[testType].x_[0]), data_[testType].startTime_, data_[testType].endTime_,
+ oenv, false, type, result, 0, nullptr);
+ output_env_done(oenv);
+ checker_.setDefaultTolerance(test::relativeToleranceAsFloatingPoint(1, tolerance));
+ checker_.checkSequenceArray(nfitparm, result, "result");
+ }
};
-//static var
+// static var
std::vector<ExpfitData> ExpfitTest::data_;
// TODO calling test() leads to a fatal error, which we could in
// principle test for.
-TEST_F (ExpfitTest, EffnEXP1) {
- double param[] = {25};
+TEST_F(ExpfitTest, EffnEXP1)
+{
+ double param[] = { 25 };
test(effnEXP1, param, 1e-5, 0);
}
-TEST_F (ExpfitTest, EffnEXP2) {
- double param[] = {35, 0.5};
+TEST_F(ExpfitTest, EffnEXP2)
+{
+ double param[] = { 35, 0.5 };
test(effnEXP2, param, 3e-5, 0);
}
-TEST_F (ExpfitTest, EffnEXPEXP) {
- double param[] = {5, 0.5, 45};
+TEST_F(ExpfitTest, EffnEXPEXP)
+{
+ double param[] = { 5, 0.5, 45 };
test(effnEXPEXP, param, 1e-2, 0);
}
-TEST_F (ExpfitTest, EffnEXP5) {
- double param[] = {0.5, 5, 0.5, 50, 0.002};
+TEST_F(ExpfitTest, EffnEXP5)
+{
+ double param[] = { 0.5, 5, 0.5, 50, 0.002 };
test(effnEXP5, param, 1e-2, 2);
}
-TEST_F (ExpfitTest, EffnEXP7) {
- double param[] = {0.1, 2, 0.5, 30, 0.3, 50, -0.002};
+TEST_F(ExpfitTest, EffnEXP7)
+{
+ double param[] = { 0.1, 2, 0.5, 30, 0.3, 50, -0.002 };
test(effnEXP7, param, 1e-2, 2);
}
-TEST_F (ExpfitTest, EffnEXP9) {
- double param[] = {0.4, 5, 0.2, 30, 0.1, 70, 0.2, 200, -0.05};
+TEST_F(ExpfitTest, EffnEXP9)
+{
+ double param[] = { 0.4, 5, 0.2, 30, 0.1, 70, 0.2, 200, -0.05 };
test(effnEXP9, param, 4e-2, 2);
}
-TEST_F (ExpfitTest, EffnERF) {
- double param[] = {80, 120, 180, 5};
+TEST_F(ExpfitTest, EffnERF)
+{
+ double param[] = { 80, 120, 180, 5 };
test(effnERF, param, 1e-1, 3);
}
-TEST_F (ExpfitTest, EffnERREST) {
- double param[] = {1, 0.9, 100};
+TEST_F(ExpfitTest, EffnERREST)
+{
+ double param[] = { 1, 0.9, 100 };
test(effnERREST, param, 5e-3, 4);
}
-TEST_F (ExpfitTest, EffnVAC) {
- double param[] = {0.6, 0.1};
+TEST_F(ExpfitTest, EffnVAC)
+{
+ double param[] = { 0.6, 0.1 };
test(effnVAC, param, 0.05, 0);
}
-TEST_F (ExpfitTest, EffnPRES) {
- double param[] = {0.6, 10, 7, 1, 0.25, 2};
+TEST_F(ExpfitTest, EffnPRES)
+{
+ double param[] = { 0.6, 10, 7, 1, 0.25, 2 };
test(effnPRES, param, 1e-4, 1);
}
#endif
-} // namespace
+} // namespace
-} // namespace gmx
+} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff