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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/mdrunutility/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_);
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[] = {
124 "; File to run my simulation",
125 "title = simulation",
127 "xtc_grps = System ; was Protein",
128 "include = -I/home/me/stuff",
136 runTest(joinStrings(inputMdpFile, "\n"));
139 // This case is used often by SimulationRunner::useEmptyMdpFile (see
140 // comments there for explanation). When we remove the group scheme,
141 // that usage will have to disappear, and so can this test.
142 TEST_F(GetIrTest, HandlesOnlyCutoffScheme)
144 const char *inputMdpFile = "cutoff-scheme = Group\n";
145 runTest(inputMdpFile);
148 // TODO Stop accepting any of these
149 TEST_F(GetIrTest, UserErrorsSilentlyTolerated)
151 const char *inputMdpFile[] = {
154 "= -I/home/me/stuff",
157 runTest(joinStrings(inputMdpFile, "\n"));
160 TEST_F(GetIrTest, DefineHandlesAssignmentOnRhs)
162 const char *inputMdpFile[] = {
163 "define = -DBOOL -DVAR=VALUE",
165 runTest(joinStrings(inputMdpFile, "\n"));
168 TEST_F(GetIrTest, EmptyInputWorks)
170 const char *inputMdpFile = "";
171 runTest(inputMdpFile);
174 // These tests observe how the electric-field keys behave, since they
175 // are currently the only ones using the new Options-style handling.
176 TEST_F(GetIrTest, ProducesOutputFromElectricField)
178 const char *inputMdpFile = "electric-field-x = 1.2 0 0 0";
179 runTest(inputMdpFile);
182 TEST_F(GetIrTest, ProducesOutputFromElectricFieldPulsed)
184 const char *inputMdpFile = "electric-field-y = 3.7 2.0 6.5 1.0";
185 runTest(inputMdpFile);
188 TEST_F(GetIrTest, ProducesOutputFromElectricFieldOscillating)
190 const char *inputMdpFile = "electric-field-z = 3.7 7.5 0 0";
191 runTest(inputMdpFile);
194 TEST_F(GetIrTest, TerminatesOnDuplicateOldAndNewKeys)
196 const char *inputMdpFile[] = {"verlet-buffer-drift = 1.3", "verlet-buffer-tolerance = 2.7"};
197 EXPECT_DEATH_IF_SUPPORTED(runTest(joinStrings(inputMdpFile, "\n")), "A parameter is present with both");
200 TEST_F(GetIrTest, ImplicitSolventNoWorks)
202 const char *inputMdpFile = "implicit-solvent = no";
203 runTest(inputMdpFile);
206 TEST_F(GetIrTest, ImplicitSolventYesWorks)
208 const char *inputMdpFile = "implicit-solvent = yes";
209 EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "Invalid enum");