src/gromacs/trajectoryanalysis/tests/moduletest.cpp

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  35 /*! \internal \file
  36  * \brief
  37  * Implements classes in moduletest.h.
  38  *
  39  * \author Teemu Murtola <teemu.murtola@gmail.com>
  40  * \ingroup module_trajectoryanalysis
  41  */
  42 #include "moduletest.h"
  43
  44 #include <map>
  45 #include <string>
  46 #include <vector>
  47
  48 #include "gromacs/trajectoryanalysis/analysismodule.h"
  49 #include "gromacs/trajectoryanalysis/cmdlinerunner.h"
  50 #include "gromacs/utility/file.h"
  51 #include "gromacs/utility/stringutil.h"
  52
  53 #include "gromacs/analysisdata/tests/datatest.h"
  54 #include "testutils/cmdlinetest.h"
  55 #include "testutils/refdata.h"
  56 #include "testutils/testasserts.h"
  57 #include "testutils/testfilemanager.h"
  58
  59 namespace gmx
  60 {
  61 namespace test
  62 {
  63
  64 /********************************************************************
  65  * AbstractTrajectoryAnalysisModuleTestFixture::Impl
  66  */
  67
  68 class AbstractTrajectoryAnalysisModuleTestFixture::Impl
  69 {
  70     public:
  71         struct DatasetInfo
  72         {
  73             DatasetInfo()
  74                 : bCheck(true), tolerance(defaultRealTolerance())
  75             {
  76             }
  77
  78             bool                   bCheck;
  79             FloatingPointTolerance tolerance;
  80         };
  81
  82         struct OutputFileInfo
  83         {
  84             OutputFileInfo(const char *option, const std::string &path)
  85                 : option(option), path(path)
  86             {
  87             }
  88
  89             std::string         option;
  90             std::string         path;
  91         };
  92
  93         typedef std::map<std::string, DatasetInfo> DatasetList;
  94         typedef std::vector<OutputFileInfo>        OutputFileList;
  95
  96         explicit Impl(AbstractTrajectoryAnalysisModuleTestFixture *parent);
  97
  98         TrajectoryAnalysisModule &module();
  99         void ensureModuleCreated();
 100         bool hasCheckedDatasets() const;
 101
 102         AbstractTrajectoryAnalysisModuleTestFixture    &parent_;
 103         TrajectoryAnalysisModulePointer                 module_;
 104         TestReferenceData                               data_;
 105         CommandLine                                     cmdline_;
 106         TestFileManager                                 tempFiles_;
 107         DatasetList                                     datasets_;
 108         OutputFileList                                  outputFiles_;
 109         bool                                            bDatasetsIncluded_;
 110 };
 111
 112 AbstractTrajectoryAnalysisModuleTestFixture::Impl::Impl(
 113         AbstractTrajectoryAnalysisModuleTestFixture *parent)
 114     : parent_(*parent), bDatasetsIncluded_(false)
 115 {
 116     cmdline_.append("module");
 117 }
 118
 119 TrajectoryAnalysisModule &
 120 AbstractTrajectoryAnalysisModuleTestFixture::Impl::module()
 121 {
 122     ensureModuleCreated();
 123     return *module_;
 124 }
 125
 126 void
 127 AbstractTrajectoryAnalysisModuleTestFixture::Impl::ensureModuleCreated()
 128 {
 129     if (module_.get() == NULL)
 130     {
 131         module_ = parent_.createModule();
 132         const std::vector<std::string>          &datasetNames(module_->datasetNames());
 133         datasets_.clear();
 134         std::vector<std::string>::const_iterator i;
 135         for (i = datasetNames.begin(); i != datasetNames.end(); ++i)
 136         {
 137             datasets_[*i] = DatasetInfo();
 138         }
 139     }
 140 }
 141
 142 bool
 143 AbstractTrajectoryAnalysisModuleTestFixture::Impl::hasCheckedDatasets() const
 144 {
 145     DatasetList::const_iterator dataset;
 146     for (dataset = datasets_.begin(); dataset != datasets_.end(); ++dataset)
 147     {
 148         if (dataset->second.bCheck)
 149         {
 150             return true;
 151         }
 152     }
 153     return false;
 154 }
 155
 156 /********************************************************************
 157  * AbstractTrajectoryAnalysisModuleTestFixture
 158  */
 159
 160 AbstractTrajectoryAnalysisModuleTestFixture::AbstractTrajectoryAnalysisModuleTestFixture()
 161     : impl_(new Impl(this))
 162 {
 163 }
 164
 165 AbstractTrajectoryAnalysisModuleTestFixture::~AbstractTrajectoryAnalysisModuleTestFixture()
 166 {
 167 }
 168
 169 void
 170 AbstractTrajectoryAnalysisModuleTestFixture::setTopology(const char *filename)
 171 {
 172     impl_->cmdline_.append("-s");
 173     impl_->cmdline_.append(TestFileManager::getInputFilePath(filename));
 174 }
 175
 176 void
 177 AbstractTrajectoryAnalysisModuleTestFixture::setTrajectory(const char *filename)
 178 {
 179     impl_->cmdline_.append("-f");
 180     impl_->cmdline_.append(TestFileManager::getInputFilePath(filename));
 181 }
 182
 183 void
 184 AbstractTrajectoryAnalysisModuleTestFixture::setOutputFile(const char *option,
 185                                                            const char *filename)
 186 {
 187     std::string fullFilename = impl_->tempFiles_.getTemporaryFilePath(filename);
 188     impl_->cmdline_.append(option);
 189     impl_->cmdline_.append(fullFilename);
 190     impl_->outputFiles_.push_back(Impl::OutputFileInfo(option, fullFilename));
 191 }
 192
 193 void
 194 AbstractTrajectoryAnalysisModuleTestFixture::setOutputFileNoTest(
 195         const char *option, const char *extension)
 196 {
 197     std::string fullFilename = impl_->tempFiles_.getTemporaryFilePath(
 198                 formatString("%d.%s", impl_->cmdline_.argc(), extension));
 199     impl_->cmdline_.append(option);
 200     impl_->cmdline_.append(fullFilename);
 201 }
 202
 203 void
 204 AbstractTrajectoryAnalysisModuleTestFixture::includeDataset(const char *name)
 205 {
 206     impl_->ensureModuleCreated();
 207     if (!impl_->bDatasetsIncluded_)
 208     {
 209         Impl::DatasetList::iterator i;
 210         for (i = impl_->datasets_.begin(); i != impl_->datasets_.end(); ++i)
 211         {
 212             i->second.bCheck = false;
 213         }
 214     }
 215     Impl::DatasetList::iterator dataset = impl_->datasets_.find(name);
 216     const bool                  bFound  = (dataset != impl_->datasets_.end());
 217     GMX_RELEASE_ASSERT(bFound, "Attempted to include a non-existent dataset");
 218     dataset->second.bCheck = true;
 219 }
 220
 221 void
 222 AbstractTrajectoryAnalysisModuleTestFixture::excludeDataset(const char *name)
 223 {
 224     impl_->ensureModuleCreated();
 225     Impl::DatasetList::iterator dataset = impl_->datasets_.find(name);
 226     const bool                  bFound  = (dataset != impl_->datasets_.end());
 227     GMX_RELEASE_ASSERT(bFound, "Attempted to exclude a non-existent dataset");
 228     dataset->second.bCheck = false;
 229 }
 230
 231 void
 232 AbstractTrajectoryAnalysisModuleTestFixture::setDatasetTolerance(
 233         const char *name, const FloatingPointTolerance &tolerance)
 234 {
 235     impl_->ensureModuleCreated();
 236     Impl::DatasetList::iterator dataset = impl_->datasets_.find(name);
 237     const bool                  bFound  = (dataset != impl_->datasets_.end());
 238     GMX_RELEASE_ASSERT(bFound, "Attempted to set a tolerance for a non-existent dataset");
 239     dataset->second.tolerance = tolerance;
 240 }
 241
 242 void
 243 AbstractTrajectoryAnalysisModuleTestFixture::runTest(const CommandLine &args)
 244 {
 245     TrajectoryAnalysisModule &module = impl_->module();
 246     // Skip first argument if it is the module name.
 247     int firstArg = (args.arg(0)[0] == '-' ? 0 : 1);
 248     for (int i = firstArg; i < args.argc(); ++i)
 249     {
 250         impl_->cmdline_.append(args.arg(i));
 251     }
 252
 253     TestReferenceChecker rootChecker(impl_->data_.rootChecker());
 254
 255     rootChecker.checkString(args.toString(), "CommandLine");
 256
 257     if (impl_->hasCheckedDatasets())
 258     {
 259         TestReferenceChecker               dataChecker(
 260                 rootChecker.checkCompound("OutputData", "Data"));
 261         Impl::DatasetList::const_iterator  dataset;
 262         for (dataset = impl_->datasets_.begin();
 263              dataset != impl_->datasets_.end();
 264              ++dataset)
 265         {
 266             if (dataset->second.bCheck)
 267             {
 268                 const char *const     name = dataset->first.c_str();
 269                 AbstractAnalysisData &data = module.datasetFromName(name);
 270                 AnalysisDataTestFixture::addReferenceCheckerModule(
 271                         dataChecker, name, &data, dataset->second.tolerance);
 272             }
 273         }
 274     }
 275
 276     TrajectoryAnalysisCommandLineRunner runner(&module);
 277     runner.setUseDefaultGroups(false);
 278     int rc = 0;
 279     EXPECT_NO_THROW_GMX(rc = runner.run(impl_->cmdline_.argc(), impl_->cmdline_.argv()));
 280     EXPECT_EQ(0, rc);
 281
 282     if (!impl_->outputFiles_.empty())
 283     {
 284         TestReferenceChecker                 outputChecker(
 285                 rootChecker.checkCompound("OutputFiles", "Files"));
 286         Impl::OutputFileList::const_iterator outfile;
 287         for (outfile = impl_->outputFiles_.begin();
 288              outfile != impl_->outputFiles_.end();
 289              ++outfile)
 290         {
 291             std::string output = File::readToString(outfile->path);
 292             outputChecker.checkStringBlock(output, outfile->option.c_str());
 293         }
 294     }
 295 }
 296
 297 } // namespace test
 298 } // namespace gmx