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37 * Test routines that parse mdp fields from grompp input and writes
40 * In particular these will provide test coverage as we refactor to
41 * use a new Options-based key-value-style mdp implementation to
42 * support a more modular mdrun.
44 * \author Mark Abraham <mark.j.abraham@gmail.com>
48 #include "gromacs/gmxpreprocess/readir.h"
52 #include <gtest/gtest.h>
54 #include "gromacs/fileio/warninp.h"
55 #include "gromacs/mdrun/mdmodules.h"
56 #include "gromacs/mdtypes/inputrec.h"
57 #include "gromacs/utility/cstringutil.h"
58 #include "gromacs/utility/stringutil.h"
59 #include "gromacs/utility/textreader.h"
60 #include "gromacs/utility/textwriter.h"
61 #include "gromacs/utility/unique_cptr.h"
63 #include "testutils/refdata.h"
64 #include "testutils/testasserts.h"
65 #include "testutils/testfilemanager.h"
71 class GetIrTest : public ::testing::Test
74 GetIrTest() : wi_(init_warning(FALSE, 0)), wiGuard_(wi_)
76 snew(opts_.include, STRLEN);
77 snew(opts_.define, STRLEN);
81 done_inputrec_strings();
86 //! Tells whether warnings and/or errors are expected from inputrec parsing and checking, and whether we should compare the output
87 enum class TestBehavior
89 NoErrorAndCompareOutput, //!< Expect no warnings/error and compare output
90 ErrorAndCompareOutput, //!< Expect at least one warning/error and compare output
91 ErrorAndDoNotCompareOutput //!< Expect at least one warning/error and do not compare output
94 /*! \brief Test mdp reading and writing
96 * \todo Modernize read_inp and write_inp to use streams,
97 * which will make these tests run faster, because they don't
99 void runTest(const std::string& inputMdpFileContents,
100 const TestBehavior testBehavior = TestBehavior::NoErrorAndCompareOutput)
102 const bool expectError = testBehavior != TestBehavior::NoErrorAndCompareOutput;
103 const bool compareOutput = testBehavior != TestBehavior::ErrorAndDoNotCompareOutput;
105 std::string inputMdpFilename = fileManager_.getTemporaryFilePath("input.mdp");
106 std::string outputMdpFilename;
109 outputMdpFilename = fileManager_.getTemporaryFilePath("output.mdp");
112 TextWriter::writeFileFromString(inputMdpFilename, inputMdpFileContents);
114 get_ir(inputMdpFilename.c_str(),
115 outputMdpFilename.empty() ? nullptr : outputMdpFilename.c_str(),
122 check_ir(inputMdpFilename.c_str(), mdModules_.notifiers(), &ir_, &opts_, wi_);
124 bool failure = warning_errors_exist(wi_);
125 EXPECT_EQ(failure, expectError);
129 TestReferenceData data;
130 TestReferenceChecker checker(data.rootChecker());
131 checker.checkBoolean(failure, "Error parsing mdp file");
134 auto outputMdpContents = TextReader::readFileToString(outputMdpFilename);
135 checker.checkString(outputMdpContents, "OutputMdpFile");
139 TestFileManager fileManager_;
141 MDModules mdModules_;
144 unique_cptr<warninp, free_warning> wiGuard_;
147 TEST_F(GetIrTest, HandlesDifferentKindsOfMdpLines)
149 const char* inputMdpFile[] = { "; File to run my simulation",
150 "title = simulation",
151 "define = -DBOOLVAR -DVAR=VALUE",
153 "xtc_grps = System ; was Protein",
154 "include = -I/home/me/stuff",
161 "integrator = steep" };
162 runTest(joinStrings(inputMdpFile, "\n"));
165 TEST_F(GetIrTest, RejectsNonCommentLineWithNoEquals)
167 const char* inputMdpFile = "title simulation";
168 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "No '=' to separate");
171 TEST_F(GetIrTest, AcceptsKeyWithoutValue)
173 // Users are probably using lines like this
174 const char* inputMdpFile = "xtc_grps = ";
175 runTest(inputMdpFile);
178 TEST_F(GetIrTest, RejectsValueWithoutKey)
180 const char* inputMdpFile = "= -I/home/me/stuff";
181 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "No .mdp parameter name was found");
184 TEST_F(GetIrTest, RejectsEmptyKeyAndEmptyValue)
186 const char* inputMdpFile = " = ";
187 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile),
188 "No .mdp parameter name or value was found");
191 TEST_F(GetIrTest, AcceptsDefineParametersWithValuesIncludingAssignment)
193 const char* inputMdpFile[] = {
194 "define = -DBOOL -DVAR=VALUE",
196 runTest(joinStrings(inputMdpFile, "\n"));
199 TEST_F(GetIrTest, AcceptsEmptyLines)
201 const char* inputMdpFile = "";
202 runTest(inputMdpFile);
205 TEST_F(GetIrTest, MtsCheckNstcalcenergy)
207 const char* inputMdpFile[] = {
208 "mts = yes", "mts-levels = 2", "mts-level2-factor = 2", "nstcalcenergy = 5"
210 runTest(joinStrings(inputMdpFile, "\n"), TestBehavior::ErrorAndDoNotCompareOutput);
213 TEST_F(GetIrTest, MtsCheckNstenergy)
215 const char* inputMdpFile[] = {
216 "mts = yes", "mts-levels = 2", "mts-level2-factor = 2", "nstenergy = 5"
218 runTest(joinStrings(inputMdpFile, "\n"), TestBehavior::ErrorAndDoNotCompareOutput);
221 TEST_F(GetIrTest, MtsCheckNstpcouple)
223 const char* inputMdpFile[] = { "mts = yes",
225 "mts-level2-factor = 2",
226 "pcoupl = Berendsen",
228 runTest(joinStrings(inputMdpFile, "\n"), TestBehavior::ErrorAndDoNotCompareOutput);
231 TEST_F(GetIrTest, MtsCheckNstdhdl)
233 const char* inputMdpFile[] = {
234 "mts = yes", "mts-level2-factor = 2", "free-energy = yes", "nstdhdl = 5"
236 runTest(joinStrings(inputMdpFile, "\n"), TestBehavior::ErrorAndDoNotCompareOutput);
239 // These tests observe how the electric-field keys behave, since they
240 // are currently the only ones using the new Options-style handling.
241 TEST_F(GetIrTest, AcceptsElectricField)
243 const char* inputMdpFile = "electric-field-x = 1.2 0 0 0";
244 runTest(inputMdpFile);
247 TEST_F(GetIrTest, AcceptsElectricFieldPulsed)
249 const char* inputMdpFile = "electric-field-y = 3.7 2.0 6.5 1.0";
250 runTest(inputMdpFile);
253 TEST_F(GetIrTest, AcceptsElectricFieldOscillating)
255 const char* inputMdpFile = "electric-field-z = 3.7 7.5 0 0";
256 runTest(inputMdpFile);
259 TEST_F(GetIrTest, RejectsDuplicateOldAndNewKeys)
261 const char* inputMdpFile[] = { "verlet-buffer-drift = 1.3", "verlet-buffer-tolerance = 2.7" };
262 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(joinStrings(inputMdpFile, "\n")),
263 "A parameter is present with both");
266 TEST_F(GetIrTest, AcceptsImplicitSolventNo)
268 const char* inputMdpFile = "implicit-solvent = no";
269 runTest(inputMdpFile);
272 TEST_F(GetIrTest, RejectsImplicitSolventYes)
274 const char* inputMdpFile = "implicit-solvent = yes";
275 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "Invalid enum");
278 TEST_F(GetIrTest, AcceptsMimic)
280 const char* inputMdpFile[] = { "integrator = mimic", "QMMM-grps = QMatoms" };
281 runTest(joinStrings(inputMdpFile, "\n"));