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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() : opts_(), wi_(init_warning(FALSE, 0)), wiGuard_(wi_)
77 snew(opts_.include, STRLEN);
78 snew(opts_.define, STRLEN);
82 done_inputrec_strings();
86 /*! \brief Test mdp reading and writing
88 * \todo Modernize read_inp and write_inp to use streams,
89 * which will make these tests run faster, because they don't
91 void runTest(const std::string& inputMdpFileContents)
93 auto inputMdpFilename = fileManager_.getTemporaryFilePath("input.mdp");
94 auto outputMdpFilename = fileManager_.getTemporaryFilePath("output.mdp");
96 TextWriter::writeFileFromString(inputMdpFilename, inputMdpFileContents);
98 get_ir(inputMdpFilename.c_str(), outputMdpFilename.c_str(), &mdModules_, &ir_, &opts_,
99 WriteMdpHeader::no, wi_);
101 check_ir(inputMdpFilename.c_str(), mdModules_.notifier(), &ir_, &opts_, wi_);
103 bool failure = warning_errors_exist(wi_);
104 TestReferenceData data;
105 TestReferenceChecker checker(data.rootChecker());
106 checker.checkBoolean(failure, "Error parsing mdp file");
109 auto outputMdpContents = TextReader::readFileToString(outputMdpFilename);
110 checker.checkString(outputMdpContents, "OutputMdpFile");
113 TestFileManager fileManager_;
115 MDModules mdModules_;
118 unique_cptr<warninp, free_warning> wiGuard_;
121 TEST_F(GetIrTest, HandlesDifferentKindsOfMdpLines)
123 const char* inputMdpFile[] = { "; File to run my simulation",
124 "title = simulation",
125 "define = -DBOOLVAR -DVAR=VALUE",
127 "xtc_grps = System ; was Protein",
128 "include = -I/home/me/stuff",
135 "integrator = steep" };
136 runTest(joinStrings(inputMdpFile, "\n"));
139 TEST_F(GetIrTest, RejectsNonCommentLineWithNoEquals)
141 const char* inputMdpFile = "title simulation";
142 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "No '=' to separate");
145 TEST_F(GetIrTest, AcceptsKeyWithoutValue)
147 // Users are probably using lines like this
148 const char* inputMdpFile = "xtc_grps = ";
149 runTest(inputMdpFile);
152 TEST_F(GetIrTest, RejectsValueWithoutKey)
154 const char* inputMdpFile = "= -I/home/me/stuff";
155 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "No .mdp parameter name was found");
158 TEST_F(GetIrTest, RejectsEmptyKeyAndEmptyValue)
160 const char* inputMdpFile = " = ";
161 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile),
162 "No .mdp parameter name or value was found");
165 TEST_F(GetIrTest, AcceptsDefineParametersWithValuesIncludingAssignment)
167 const char* inputMdpFile[] = {
168 "define = -DBOOL -DVAR=VALUE",
170 runTest(joinStrings(inputMdpFile, "\n"));
173 TEST_F(GetIrTest, AcceptsEmptyLines)
175 const char* inputMdpFile = "";
176 runTest(inputMdpFile);
179 // These tests observe how the electric-field keys behave, since they
180 // are currently the only ones using the new Options-style handling.
181 TEST_F(GetIrTest, AcceptsElectricField)
183 const char* inputMdpFile = "electric-field-x = 1.2 0 0 0";
184 runTest(inputMdpFile);
187 TEST_F(GetIrTest, AcceptsElectricFieldPulsed)
189 const char* inputMdpFile = "electric-field-y = 3.7 2.0 6.5 1.0";
190 runTest(inputMdpFile);
193 TEST_F(GetIrTest, AcceptsElectricFieldOscillating)
195 const char* inputMdpFile = "electric-field-z = 3.7 7.5 0 0";
196 runTest(inputMdpFile);
199 TEST_F(GetIrTest, RejectsDuplicateOldAndNewKeys)
201 const char* inputMdpFile[] = { "verlet-buffer-drift = 1.3", "verlet-buffer-tolerance = 2.7" };
202 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(joinStrings(inputMdpFile, "\n")),
203 "A parameter is present with both");
206 TEST_F(GetIrTest, AcceptsImplicitSolventNo)
208 const char* inputMdpFile = "implicit-solvent = no";
209 runTest(inputMdpFile);
212 TEST_F(GetIrTest, RejectsImplicitSolventYes)
214 const char* inputMdpFile = "implicit-solvent = yes";
215 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "Invalid enum");
218 TEST_F(GetIrTest, AcceptsMimic)
220 const char* inputMdpFile[] = { "integrator = mimic", "QMMM-grps = QMatoms" };
221 runTest(joinStrings(inputMdpFile, "\n"));