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