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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"
54 #include <gtest/gtest.h>
56 #include "gromacs/fileio/warninp.h"
57 #include "gromacs/mdrun/mdmodules.h"
58 #include "gromacs/mdtypes/inputrec.h"
59 #include "gromacs/utility/cstringutil.h"
60 #include "gromacs/utility/stringutil.h"
61 #include "gromacs/utility/textreader.h"
62 #include "gromacs/utility/textwriter.h"
63 #include "gromacs/utility/unique_cptr.h"
65 #include "testutils/refdata.h"
66 #include "testutils/testasserts.h"
67 #include "testutils/testfilemanager.h"
73 class GetIrTest : public ::testing::Test
76 GetIrTest() : opts_(), wi_(init_warning(FALSE, 0)), wiGuard_(wi_)
79 snew(opts_.include, STRLEN);
80 snew(opts_.define, STRLEN);
84 done_inputrec_strings();
88 /*! \brief Test mdp reading and writing
90 * \todo Modernize read_inp and write_inp to use streams,
91 * which will make these tests run faster, because they don't
93 void runTest(const std::string& inputMdpFileContents)
95 auto inputMdpFilename = fileManager_.getTemporaryFilePath("input.mdp");
96 auto outputMdpFilename = fileManager_.getTemporaryFilePath("output.mdp");
98 TextWriter::writeFileFromString(inputMdpFilename, inputMdpFileContents);
100 get_ir(inputMdpFilename.c_str(), outputMdpFilename.c_str(), &mdModules_, &ir_, &opts_,
101 WriteMdpHeader::no, wi_);
103 check_ir(inputMdpFilename.c_str(), mdModules_.notifier(), &ir_, &opts_, wi_);
105 bool failure = warning_errors_exist(wi_);
106 TestReferenceData data;
107 TestReferenceChecker checker(data.rootChecker());
108 checker.checkBoolean(failure, "Error parsing mdp file");
111 auto outputMdpContents = TextReader::readFileToString(outputMdpFilename);
112 checker.checkString(outputMdpContents, "OutputMdpFile");
115 TestFileManager fileManager_;
117 MDModules mdModules_;
120 unique_cptr<warninp, free_warning> wiGuard_;
123 TEST_F(GetIrTest, HandlesDifferentKindsOfMdpLines)
125 const char* inputMdpFile[] = { "; File to run my simulation",
126 "title = simulation",
127 "define = -DBOOLVAR -DVAR=VALUE",
129 "xtc_grps = System ; was Protein",
130 "include = -I/home/me/stuff",
137 "integrator = steep" };
138 runTest(joinStrings(inputMdpFile, "\n"));
141 TEST_F(GetIrTest, RejectsNonCommentLineWithNoEquals)
143 const char* inputMdpFile = "title simulation";
144 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "No '=' to separate");
147 TEST_F(GetIrTest, AcceptsKeyWithoutValue)
149 // Users are probably using lines like this
150 const char* inputMdpFile = "xtc_grps = ";
151 runTest(inputMdpFile);
154 TEST_F(GetIrTest, RejectsValueWithoutKey)
156 const char* inputMdpFile = "= -I/home/me/stuff";
157 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "No .mdp parameter name was found");
160 TEST_F(GetIrTest, RejectsEmptyKeyAndEmptyValue)
162 const char* inputMdpFile = " = ";
163 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile),
164 "No .mdp parameter name or value was found");
167 TEST_F(GetIrTest, AcceptsDefineParametersWithValuesIncludingAssignment)
169 const char* inputMdpFile[] = {
170 "define = -DBOOL -DVAR=VALUE",
172 runTest(joinStrings(inputMdpFile, "\n"));
175 TEST_F(GetIrTest, AcceptsEmptyLines)
177 const char* inputMdpFile = "";
178 runTest(inputMdpFile);
181 // These tests observe how the electric-field keys behave, since they
182 // are currently the only ones using the new Options-style handling.
183 TEST_F(GetIrTest, AcceptsElectricField)
185 const char* inputMdpFile = "electric-field-x = 1.2 0 0 0";
186 runTest(inputMdpFile);
189 TEST_F(GetIrTest, AcceptsElectricFieldPulsed)
191 const char* inputMdpFile = "electric-field-y = 3.7 2.0 6.5 1.0";
192 runTest(inputMdpFile);
195 TEST_F(GetIrTest, AcceptsElectricFieldOscillating)
197 const char* inputMdpFile = "electric-field-z = 3.7 7.5 0 0";
198 runTest(inputMdpFile);
201 TEST_F(GetIrTest, RejectsDuplicateOldAndNewKeys)
203 const char* inputMdpFile[] = { "verlet-buffer-drift = 1.3", "verlet-buffer-tolerance = 2.7" };
204 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(joinStrings(inputMdpFile, "\n")),
205 "A parameter is present with both");
208 TEST_F(GetIrTest, AcceptsImplicitSolventNo)
210 const char* inputMdpFile = "implicit-solvent = no";
211 runTest(inputMdpFile);
214 TEST_F(GetIrTest, RejectsImplicitSolventYes)
216 const char* inputMdpFile = "implicit-solvent = yes";
217 GMX_EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "Invalid enum");
220 TEST_F(GetIrTest, AcceptsMimic)
222 const char* inputMdpFile[] = { "integrator = mimic", "QMMM-grps = QMatoms" };
223 runTest(joinStrings(inputMdpFile, "\n"));