src/gromacs/gmxpreprocess/tests/readir.cpp

   1 /*
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   4  * Copyright (c) 2017, by the GROMACS development team, led by
   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_(), data_(), checker_(data_.rootChecker()),
  75                       ir_(), mdModules_(), opts_(),
  76                       wi_(init_warning(FALSE, 0)), wiGuard_(wi_)
  77
  78         {
  79             snew(opts_.include, STRLEN);
  80             snew(opts_.define, STRLEN);
  81         }
  82         ~GetIrTest()
  83         {
  84             done_inputrec_strings();
  85             sfree(opts_.include);
  86             sfree(opts_.define);
  87         }
  88         /*! \brief Test mdp reading and writing
  89          *
  90          * \todo Modernize read_inp and write_inp to use streams,
  91          * which will make these tests run faster, because they don't
  92          * use disk files. */
  93         void runTest(const std::string &inputMdpFileContents)
  94         {
  95             auto inputMdpFilename  = fileManager_.getTemporaryFilePath("input.mdp");
  96             auto outputMdpFilename = fileManager_.getTemporaryFilePath("output.mdp");
  97
  98             TextWriter::writeFileFromString(inputMdpFilename, inputMdpFileContents);
  99
 100             get_ir(inputMdpFilename.c_str(), outputMdpFilename.c_str(),
 101                    &mdModules_, &ir_, &opts_, WriteMdpHeader::no, wi_);
 102             bool failure = warning_errors_exist(wi_);
 103             checker_.checkBoolean(failure, "Error parsing mdp file");
 104             warning_reset(wi_);
 105
 106             auto outputMdpContents = TextReader::readFileToString(outputMdpFilename);
 107             checker_.checkString(outputMdpContents, "OutputMdpFile");
 108         }
 109
 110         TestFileManager                    fileManager_;
 111         TestReferenceData                  data_;
 112         TestReferenceChecker               checker_;
 113         t_inputrec                         ir_;
 114         MDModules                          mdModules_;
 115         t_gromppopts                       opts_;
 116         warninp_t                          wi_;
 117         unique_cptr<warninp, free_warning> wiGuard_;
 118 };
 119
 120 TEST_F(GetIrTest, HandlesDifferentKindsOfMdpLines)
 121 {
 122     const char *inputMdpFile[] = {
 123         "; File to run my simulation",
 124         "title = simulation",
 125         ";",
 126         "xtc_grps = System ; was Protein",
 127         "include = -I/home/me/stuff",
 128         "",
 129         "tau-t = 0.1 0.3",
 130         "tinit = 0.3",
 131         "init_step = 0",
 132         "nstcomm = 100",
 133         "integrator = steep"
 134     };
 135     runTest(joinStrings(inputMdpFile, "\n"));
 136 }
 137
 138 // This case is used often by SimulationRunner::useEmptyMdpFile (see
 139 // comments there for explanation). When we remove the group scheme,
 140 // that usage will have to disappear, and so can this test.
 141 TEST_F(GetIrTest, HandlesOnlyCutoffScheme)
 142 {
 143     const char *inputMdpFile = "cutoff-scheme = Group\n";
 144     runTest(inputMdpFile);
 145 }
 146
 147 // TODO Stop accepting any of these
 148 TEST_F(GetIrTest, UserErrorsSilentlyTolerated)
 149 {
 150     const char *inputMdpFile[] = {
 151         "title simulation",
 152         "xtc_grps = ",
 153         "= -I/home/me/stuff",
 154         "="
 155     };
 156     runTest(joinStrings(inputMdpFile, "\n"));
 157 }
 158
 159 TEST_F(GetIrTest, EmptyInputWorks)
 160 {
 161     const char *inputMdpFile = "";
 162     runTest(inputMdpFile);
 163 }
 164
 165 // These tests observe how the electric-field keys behave, since they
 166 // are currently the only ones using the new Options-style handling.
 167 TEST_F(GetIrTest, ProducesOutputFromElectricField)
 168 {
 169     const char *inputMdpFile = "electric-field-x = 1.2 0 0 0";
 170     runTest(inputMdpFile);
 171 }
 172
 173 TEST_F(GetIrTest, ProducesOutputFromElectricFieldPulsed)
 174 {
 175     const char *inputMdpFile = "electric-field-y = 3.7 2.0 6.5 1.0";
 176     runTest(inputMdpFile);
 177 }
 178
 179 TEST_F(GetIrTest, ProducesOutputFromElectricFieldOscillating)
 180 {
 181     const char *inputMdpFile = "electric-field-z = 3.7 7.5 0 0";
 182     runTest(inputMdpFile);
 183 }
 184
 185 } // namespace
 186 } // namespace