src/gromacs/gmxpreprocess/tests/readir.cpp

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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/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"
  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() : fileManager_(), ir_(), mdModules_(), opts_(),
  75                       wi_(init_warning(FALSE, 0)), wiGuard_(wi_)
  76
  77         {
  78             snew(opts_.include, STRLEN);
  79             snew(opts_.define, STRLEN);
  80         }
  81         ~GetIrTest()
  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         ";",
 127         "xtc_grps = System ; was Protein",
 128         "include = -I/home/me/stuff",
 129         "",
 130         "tau-t = 0.1 0.3",
 131         "tinit = 0.3",
 132         "init_step = 0",
 133         "nstcomm = 100",
 134         "integrator = steep"
 135     };
 136     runTest(joinStrings(inputMdpFile, "\n"));
 137 }
 138
 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)
 143 {
 144     const char *inputMdpFile = "cutoff-scheme = Group\n";
 145     runTest(inputMdpFile);
 146 }
 147
 148 // TODO Stop accepting any of these
 149 TEST_F(GetIrTest, UserErrorsSilentlyTolerated)
 150 {
 151     const char *inputMdpFile[] = {
 152         "title simulation",
 153         "xtc_grps = ",
 154         "= -I/home/me/stuff",
 155         "="
 156     };
 157     runTest(joinStrings(inputMdpFile, "\n"));
 158 }
 159
 160 TEST_F(GetIrTest, EmptyInputWorks)
 161 {
 162     const char *inputMdpFile = "";
 163     runTest(inputMdpFile);
 164 }
 165
 166 // These tests observe how the electric-field keys behave, since they
 167 // are currently the only ones using the new Options-style handling.
 168 TEST_F(GetIrTest, ProducesOutputFromElectricField)
 169 {
 170     const char *inputMdpFile = "electric-field-x = 1.2 0 0 0";
 171     runTest(inputMdpFile);
 172 }
 173
 174 TEST_F(GetIrTest, ProducesOutputFromElectricFieldPulsed)
 175 {
 176     const char *inputMdpFile = "electric-field-y = 3.7 2.0 6.5 1.0";
 177     runTest(inputMdpFile);
 178 }
 179
 180 TEST_F(GetIrTest, ProducesOutputFromElectricFieldOscillating)
 181 {
 182     const char *inputMdpFile = "electric-field-z = 3.7 7.5 0 0";
 183     runTest(inputMdpFile);
 184 }
 185
 186 } // namespace
 187 } // namespace