/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2017,2018,2019,2020,2021, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
class GetIrTest : public ::testing::Test
{
public:
- GetIrTest() : opts_(), wi_(init_warning(FALSE, 0)), wiGuard_(wi_)
-
+ GetIrTest() : wi_(init_warning(FALSE, 0)), wiGuard_(wi_)
{
snew(opts_.include, STRLEN);
snew(opts_.define, STRLEN);
sfree(opts_.include);
sfree(opts_.define);
}
+
+ //! Tells whether warnings and/or errors are expected from inputrec parsing and checking, and whether we should compare the output
+ enum class TestBehavior
+ {
+ NoErrorAndCompareOutput, //!< Expect no warnings/error and compare output
+ NoErrorAndDoNotCompareOutput, //!< Expect no warnings/error and do not compare output
+ ErrorAndCompareOutput, //!< Expect at least one warning/error and compare output
+ ErrorAndDoNotCompareOutput //!< Expect at least one warning/error and do not compare output
+ };
+
/*! \brief Test mdp reading and writing
*
* \todo Modernize read_inp and write_inp to use streams,
* which will make these tests run faster, because they don't
* use disk files. */
- void runTest(const std::string& inputMdpFileContents)
+ void runTest(const std::string& inputMdpFileContents,
+ const TestBehavior testBehavior = TestBehavior::NoErrorAndCompareOutput)
{
- auto inputMdpFilename = fileManager_.getTemporaryFilePath("input.mdp");
- auto outputMdpFilename = fileManager_.getTemporaryFilePath("output.mdp");
+ const bool expectError = testBehavior == TestBehavior::ErrorAndCompareOutput
+ || testBehavior == TestBehavior::ErrorAndDoNotCompareOutput;
+ const bool compareOutput = testBehavior == TestBehavior::ErrorAndCompareOutput
+ || testBehavior == TestBehavior::NoErrorAndCompareOutput;
+ std::string inputMdpFilename = fileManager_.getTemporaryFilePath("input.mdp");
+ std::string outputMdpFilename;
+ if (compareOutput)
+ {
+ outputMdpFilename = fileManager_.getTemporaryFilePath("output.mdp");
+ }
TextWriter::writeFileFromString(inputMdpFilename, inputMdpFileContents);
- get_ir(inputMdpFilename.c_str(), outputMdpFilename.c_str(), &mdModules_, &ir_, &opts_,
- WriteMdpHeader::no, wi_);
+ get_ir(inputMdpFilename.c_str(),
+ outputMdpFilename.empty() ? nullptr : outputMdpFilename.c_str(),
+ &mdModules_,
+ &ir_,
+ &opts_,
+ WriteMdpHeader::no,
+ wi_);
- check_ir(inputMdpFilename.c_str(), mdModules_.notifier(), &ir_, &opts_, wi_);
+ check_ir(inputMdpFilename.c_str(), mdModules_.notifiers(), &ir_, &opts_, wi_);
// Now check
- bool failure = warning_errors_exist(wi_);
- TestReferenceData data;
- TestReferenceChecker checker(data.rootChecker());
- checker.checkBoolean(failure, "Error parsing mdp file");
- warning_reset(wi_);
-
- auto outputMdpContents = TextReader::readFileToString(outputMdpFilename);
- checker.checkString(outputMdpContents, "OutputMdpFile");
+ bool failure = warning_errors_exist(wi_);
+ EXPECT_EQ(failure, expectError);
+
+ if (compareOutput)
+ {
+ TestReferenceData data;
+ TestReferenceChecker checker(data.rootChecker());
+ checker.checkBoolean(failure, "Error parsing mdp file");
+ warning_reset(wi_);
+
+ auto outputMdpContents = TextReader::readFileToString(outputMdpFilename);
+ checker.checkString(outputMdpContents, "OutputMdpFile");
+ }
}
TestFileManager fileManager_;
runTest(inputMdpFile);
}
+TEST_F(GetIrTest, MtsCheckNstcalcenergy)
+{
+ const char* inputMdpFile[] = {
+ "mts = yes", "mts-levels = 2", "mts-level2-factor = 2", "nstcalcenergy = 5"
+ };
+ runTest(joinStrings(inputMdpFile, "\n"), TestBehavior::ErrorAndDoNotCompareOutput);
+}
+
+TEST_F(GetIrTest, MtsCheckNstenergy)
+{
+ const char* inputMdpFile[] = {
+ "mts = yes", "mts-levels = 2", "mts-level2-factor = 2", "nstenergy = 5"
+ };
+ runTest(joinStrings(inputMdpFile, "\n"), TestBehavior::ErrorAndDoNotCompareOutput);
+}
+
+TEST_F(GetIrTest, MtsCheckNstpcouple)
+{
+ const char* inputMdpFile[] = { "mts = yes",
+ "mts-levels = 2",
+ "mts-level2-factor = 2",
+ "pcoupl = Berendsen",
+ "nstpcouple = 5" };
+ runTest(joinStrings(inputMdpFile, "\n"), TestBehavior::ErrorAndDoNotCompareOutput);
+}
+
+TEST_F(GetIrTest, MtsCheckNstdhdl)
+{
+ const char* inputMdpFile[] = {
+ "mts = yes", "mts-level2-factor = 2", "free-energy = yes", "nstdhdl = 5"
+ };
+ runTest(joinStrings(inputMdpFile, "\n"), TestBehavior::ErrorAndDoNotCompareOutput);
+}
+
// These tests observe how the electric-field keys behave, since they
// are currently the only ones using the new Options-style handling.
TEST_F(GetIrTest, AcceptsElectricField)
runTest(joinStrings(inputMdpFile, "\n"));
}
+#if HAVE_MUPARSER
+
+TEST_F(GetIrTest, AcceptsTransformationCoord)
+{
+ const char* inputMdpFile[] = {
+ "pull = yes",
+ "pull-ngroups = 2",
+ "pull-ncoords = 2",
+ "pull-coord1-geometry = distance",
+ "pull-coord1-groups = 1 2",
+ "pull-coord1-k = 1",
+ "pull-coord2-geometry = transformation",
+ "pull-coord2-expression = 1/(1+x1)",
+ "pull-coord2-k = 10",
+ };
+ runTest(joinStrings(inputMdpFile, "\n"), TestBehavior::NoErrorAndDoNotCompareOutput);
+}
+
+TEST_F(GetIrTest, InvalidTransformationCoordWithConstraint)
+{
+ const char* inputMdpFile[] = {
+ "pull = yes",
+ "pull-ncoords = 1",
+ "pull-coord1-geometry = transformation",
+ "pull-coord1-type = constraint", // INVALID
+ "pull-coord1-expression = 10",
+ };
+ runTest(joinStrings(inputMdpFile, "\n"), TestBehavior::ErrorAndDoNotCompareOutput);
+}
+
+TEST_F(GetIrTest, InvalidPullCoordWithConstraintInTransformationExpression)
+{
+ const char* inputMdpFile[] = {
+ "pull = yes",
+ "pull-ngroups = 2",
+ "pull-ncoords = 2",
+ "pull-coord1-geometry = distance",
+ "pull-coord1-type = constraint", // INVALID
+ "pull-coord1-groups = 1 2",
+ "pull-coord2-geometry = transformation",
+ "pull-coord2-expression = x1",
+ };
+ runTest(joinStrings(inputMdpFile, "\n"), TestBehavior::ErrorAndDoNotCompareOutput);
+}
+
+TEST_F(GetIrTest, InvalidTransformationCoordDxValue)
+{
+ const char* inputMdpFile[] = {
+ "pull = yes",
+ "pull-ncoords = 1",
+ "pull-coord1-geometry = transformation",
+ "pull-coord1-expression = 10",
+ "pull-coord1-dx = 0", // INVALID
+ };
+ runTest(joinStrings(inputMdpFile, "\n"), TestBehavior::ErrorAndDoNotCompareOutput);
+}
+
+TEST_F(GetIrTest, MissingTransformationCoordExpression)
+{
+ const char* inputMdpFile[] = {
+ "pull = yes",
+ "pull-ncoords = 1",
+ "pull-coord1-geometry = transformation",
+ };
+ runTest(joinStrings(inputMdpFile, "\n"), TestBehavior::ErrorAndDoNotCompareOutput);
+}
+#endif // HAVE_MUPARSER
+
} // namespace test
} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff