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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/testfilemanager.h"
71 class GetIrTest : public ::testing::Test
74 GetIrTest() : opts_(),
75 wi_(init_warning(FALSE, 0)), wiGuard_(wi_)
78 snew(opts_.include, STRLEN);
79 snew(opts_.define, STRLEN);
83 done_inputrec_strings();
87 /*! \brief Test mdp reading and writing
89 * \todo Modernize read_inp and write_inp to use streams,
90 * which will make these tests run faster, because they don't
92 void runTest(const std::string &inputMdpFileContents)
94 auto inputMdpFilename = fileManager_.getTemporaryFilePath("input.mdp");
95 auto outputMdpFilename = fileManager_.getTemporaryFilePath("output.mdp");
97 TextWriter::writeFileFromString(inputMdpFilename, inputMdpFileContents);
99 get_ir(inputMdpFilename.c_str(), outputMdpFilename.c_str(),
100 &mdModules_, &ir_, &opts_, WriteMdpHeader::no, wi_);
102 check_ir(inputMdpFilename.c_str(), mdModules_.notifier(), &ir_, &opts_, wi_);
104 bool failure = warning_errors_exist(wi_);
105 TestReferenceData data;
106 TestReferenceChecker checker(data.rootChecker());
107 checker.checkBoolean(failure, "Error parsing mdp file");
110 auto outputMdpContents = TextReader::readFileToString(outputMdpFilename);
111 checker.checkString(outputMdpContents, "OutputMdpFile");
114 TestFileManager fileManager_;
116 MDModules mdModules_;
119 unique_cptr<warninp, free_warning> wiGuard_;
122 TEST_F(GetIrTest, HandlesDifferentKindsOfMdpLines)
124 const char *inputMdpFile[] = {
125 "; 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",
139 runTest(joinStrings(inputMdpFile, "\n"));
142 TEST_F(GetIrTest, RejectsNonCommentLineWithNoEquals)
144 const char *inputMdpFile = "title simulation";
145 EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "No '=' to separate");
148 TEST_F(GetIrTest, AcceptsKeyWithoutValue)
150 // Users are probably using lines like this
151 const char *inputMdpFile = "xtc_grps = ";
152 runTest(inputMdpFile);
155 TEST_F(GetIrTest, RejectsValueWithoutKey)
157 const char *inputMdpFile = "= -I/home/me/stuff";
158 EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "No .mdp parameter name was found");
161 TEST_F(GetIrTest, RejectsEmptyKeyAndEmptyValue)
163 const char *inputMdpFile = " = ";
164 EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "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 EXPECT_DEATH_IF_SUPPORTED(runTest(joinStrings(inputMdpFile, "\n")), "A parameter is present with both");
207 TEST_F(GetIrTest, AcceptsImplicitSolventNo)
209 const char *inputMdpFile = "implicit-solvent = no";
210 runTest(inputMdpFile);
213 TEST_F(GetIrTest, RejectsImplicitSolventYes)
215 const char *inputMdpFile = "implicit-solvent = yes";
216 EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "Invalid enum");
219 TEST_F(GetIrTest, AcceptsMimic)
221 const char *inputMdpFile[] = {"integrator = mimic", "QMMM-grps = QMatoms"};
222 runTest(joinStrings(inputMdpFile, "\n"));