src/gromacs/gmxpreprocess/tests/readir.cpp

   1 /*
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   5  * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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  35 /*! \internal \file
  36  * \brief
  37  * Test routines that parse mdp fields from grompp input and writes
  38  * mdp back out.
  39  *
  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.
  43  *
  44  * \author Mark Abraham <mark.j.abraham@gmail.com>
  45  */
  46 #include "gmxpre.h"
  47
  48 #include "gromacs/gmxpreprocess/readir.h"
  49
  50 #include <string>
  51
  52 #include <gtest/gtest.h>
  53
  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"
  62
  63 #include "testutils/refdata.h"
  64 #include "testutils/testfilemanager.h"
  65
  66 namespace gmx
  67 {
  68 namespace test
  69 {
  70
  71 class GetIrTest : public ::testing::Test
  72 {
  73     public:
  74         GetIrTest() :  opts_(),
  75                        wi_(init_warning(FALSE, 0)), wiGuard_(wi_)
  76
  77         {
  78             snew(opts_.include, STRLEN);
  79             snew(opts_.define, STRLEN);
  80         }
  81         ~GetIrTest() override
  82         {
  83             done_inputrec_strings();
  84             sfree(opts_.include);
  85             sfree(opts_.define);
  86         }
  87         /*! \brief Test mdp reading and writing
  88          *
  89          * \todo Modernize read_inp and write_inp to use streams,
  90          * which will make these tests run faster, because they don't
  91          * use disk files. */
  92         void runTest(const std::string &inputMdpFileContents)
  93         {
  94             auto inputMdpFilename  = fileManager_.getTemporaryFilePath("input.mdp");
  95             auto outputMdpFilename = fileManager_.getTemporaryFilePath("output.mdp");
  96
  97             TextWriter::writeFileFromString(inputMdpFilename, inputMdpFileContents);
  98
  99             get_ir(inputMdpFilename.c_str(), outputMdpFilename.c_str(),
 100                    &mdModules_, &ir_, &opts_, WriteMdpHeader::no, wi_);
 101
 102             // Now check
 103             bool                 failure = warning_errors_exist(wi_);
 104             TestReferenceData    data;
 105             TestReferenceChecker checker(data.rootChecker());
 106             checker.checkBoolean(failure, "Error parsing mdp file");
 107             warning_reset(wi_);
 108
 109             auto outputMdpContents = TextReader::readFileToString(outputMdpFilename);
 110             checker.checkString(outputMdpContents, "OutputMdpFile");
 111         }
 112
 113         TestFileManager                    fileManager_;
 114         t_inputrec                         ir_;
 115         MDModules                          mdModules_;
 116         t_gromppopts                       opts_;
 117         warninp_t                          wi_;
 118         unique_cptr<warninp, free_warning> wiGuard_;
 119 };
 120
 121 TEST_F(GetIrTest, HandlesDifferentKindsOfMdpLines)
 122 {
 123     const char *inputMdpFile[] = {
 124         "; File to run my simulation",
 125         "title = simulation",
 126         "define = -DBOOLVAR -DVAR=VALUE",
 127         ";",
 128         "xtc_grps = System ; was Protein",
 129         "include = -I/home/me/stuff",
 130         "",
 131         "tau-t = 0.1 0.3",
 132         "ref-t = ;290 290",
 133         "tinit = 0.3",
 134         "init_step = 0",
 135         "nstcomm = 100",
 136         "integrator = steep"
 137     };
 138     runTest(joinStrings(inputMdpFile, "\n"));
 139 }
 140
 141 // This case is used often by SimulationRunner::useEmptyMdpFile (see
 142 // comments there for explanation). When we remove the group scheme,
 143 // that usage will have to disappear, and so can this test.
 144 TEST_F(GetIrTest, HandlesOnlyCutoffScheme)
 145 {
 146     const char *inputMdpFile = "cutoff-scheme = Group\n";
 147     runTest(inputMdpFile);
 148 }
 149
 150 TEST_F(GetIrTest, RejectsNonCommentLineWithNoEquals)
 151 {
 152     const char *inputMdpFile = "title simulation";
 153     EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "No '=' to separate");
 154 }
 155
 156 TEST_F(GetIrTest, AcceptsKeyWithoutValue)
 157 {
 158     // Users are probably using lines like this
 159     const char *inputMdpFile = "xtc_grps = ";
 160     runTest(inputMdpFile);
 161 }
 162
 163 TEST_F(GetIrTest, RejectsValueWithoutKey)
 164 {
 165     const char *inputMdpFile = "= -I/home/me/stuff";
 166     EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "No .mdp parameter name was found");
 167 }
 168
 169 TEST_F(GetIrTest, RejectsEmptyKeyAndEmptyValue)
 170 {
 171     const char *inputMdpFile = " = ";
 172     EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "No .mdp parameter name or value was found");
 173 }
 174
 175 TEST_F(GetIrTest, AcceptsDefineParametersWithValuesIncludingAssignment)
 176 {
 177     const char *inputMdpFile[] = {
 178         "define = -DBOOL -DVAR=VALUE",
 179     };
 180     runTest(joinStrings(inputMdpFile, "\n"));
 181 }
 182
 183 TEST_F(GetIrTest, AcceptsEmptyLines)
 184 {
 185     const char *inputMdpFile = "";
 186     runTest(inputMdpFile);
 187 }
 188
 189 // These tests observe how the electric-field keys behave, since they
 190 // are currently the only ones using the new Options-style handling.
 191 TEST_F(GetIrTest, AcceptsElectricField)
 192 {
 193     const char *inputMdpFile = "electric-field-x = 1.2 0 0 0";
 194     runTest(inputMdpFile);
 195 }
 196
 197 TEST_F(GetIrTest, AcceptsElectricFieldPulsed)
 198 {
 199     const char *inputMdpFile = "electric-field-y = 3.7 2.0 6.5 1.0";
 200     runTest(inputMdpFile);
 201 }
 202
 203 TEST_F(GetIrTest, AcceptsElectricFieldOscillating)
 204 {
 205     const char *inputMdpFile = "electric-field-z = 3.7 7.5 0 0";
 206     runTest(inputMdpFile);
 207 }
 208
 209 TEST_F(GetIrTest, RejectsDuplicateOldAndNewKeys)
 210 {
 211     const char *inputMdpFile[] = {"verlet-buffer-drift = 1.3", "verlet-buffer-tolerance = 2.7"};
 212     EXPECT_DEATH_IF_SUPPORTED(runTest(joinStrings(inputMdpFile, "\n")), "A parameter is present with both");
 213 }
 214
 215 TEST_F(GetIrTest, AcceptsImplicitSolventNo)
 216 {
 217     const char *inputMdpFile = "implicit-solvent = no";
 218     runTest(inputMdpFile);
 219 }
 220
 221 TEST_F(GetIrTest, RejectsImplicitSolventYes)
 222 {
 223     const char *inputMdpFile = "implicit-solvent = yes";
 224     EXPECT_DEATH_IF_SUPPORTED(runTest(inputMdpFile), "Invalid enum");
 225 }
 226
 227 TEST_F(GetIrTest, AcceptsMimic)
 228 {
 229     const char *inputMdpFile[] = {"integrator = mimic", "QMMM-grps = QMatoms"};
 230     runTest(joinStrings(inputMdpFile, "\n"));
 231 }
 232
 233 }  // namespace test
 234 }  // namespace gmx