src/gromacs/coordinateio/tests/coordinate_test.h

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  35 /*!\file
  36  * \libinternal
  37  * \brief
  38  * Helper classes for coordinatefile and coordinateio tests
  39  *
  40  * \author Paul Bauer <paul.bauer.q@gmail.com>
  41  * \inlibraryapi
  42  * \ingroup module_coordinateio
  43  */
  44
  45 #ifndef GMX_COORDINATEIO_TESTS_COORDINATEIO_H
  46 #define GMX_COORDINATEIO_TESTS_COORDINATEIO_H
  47
  48 #include <utility>
  49
  50 #include <gtest/gtest.h>
  51
  52 #include "gromacs/coordinateio/coordinatefile.h"
  53 #include "gromacs/coordinateio/ioutputadapter.h"
  54 #include "gromacs/coordinateio/requirements.h"
  55 #include "gromacs/options/options.h"
  56 #include "gromacs/options/optionsassigner.h"
  57 #include "gromacs/selection/selectioncollection.h"
  58 #include "gromacs/selection/selectionoption.h"
  59 #include "gromacs/selection/selectionoptionmanager.h"
  60 #include "gromacs/trajectoryanalysis/topologyinformation.h"
  61 #include "gromacs/utility/exceptions.h"
  62 #include "gromacs/utility/smalloc.h"
  63
  64 #include "testutils/cmdlinetest.h"
  65 #include "testutils/testasserts.h"
  66 #include "testutils/testfilemanager.h"
  67
  68 namespace gmx
  69 {
  70
  71 namespace test
  72 {
  73
  74 /*!\brief
  75  * Create minimal TrajectoryFrameWriter using the provided builder.
  76  *
  77  * \param[in] filename      Name of file to create object for.
  78  * \param[in] topology      Reference to input top.
  79  * \param[in] selection     Reference to input selection.
  80  * \param[in] requirements  Requirements for constructing OutputManagar.
  81  * \throws InconsistentInputError When builder can not create the CoordinateFile.
  82  * \returns unique_ptr to new CoordinateFile object.
  83  */
  84 inline TrajectoryFrameWriterPointer createMinimalTrajectoryFrameWriter(const std::string& filename,
  85                                                                        const TopologyInformation& topology,
  86                                                                        const Selection& selection,
  87                                                                        OutputRequirements requirements)
  88 {
  89     return createTrajectoryFrameWriter(topology.mtop(), selection, filename,
  90                                        topology.hasTopology() ? topology.copyAtoms() : nullptr,
  91                                        requirements);
  92 }
  93 /*! \libinternal \brief
  94  * Helper class for tests that need an initialized selection.
  95  */
  96 class ModuleSelection
  97 {
  98 public:
  99     ModuleSelection() : manager_(&sc_)
 100     {
 101         options_.addManager(&manager_);
 102         sc_.setReferencePosType("atom");
 103         sc_.setOutputPosType("atom");
 104         top_.fillFromInputFile(TestFileManager::getInputFilePath("lysozyme.pdb"));
 105         sc_.setTopology(top_.mtop(), 0);
 106     }
 107
 108     /*! \brief
 109      * Method to add a valid selection option to the Module, or an invalid
 110      * one for testing.
 111      *
 112      * \param[in] sel Selection to add option to.
 113      * \param[in] useValid Set if the added selection should be valid for the module.
 114      */
 115     void addOptionForSelection(Selection* sel, bool useValid);
 116
 117     /*! \brief
 118      * Set the actual values for the selection.
 119      *
 120      * \param[in] options Option to set values for.
 121      * \param[in] sel Selection to use.
 122      * \param[in] useValid Set if the added selection should be valid for the module.
 123      */
 124     void setSelectionOptionValues(Options* options, Selection* sel, bool useValid);
 125
 126     /*! \brief
 127      * Get pointer to options to set values.
 128      *
 129      * \returns Pointer to options.
 130      */
 131     Options* getOption() { return &options_; }
 132
 133 private:
 134     //! Selection collection used for handling test selection.
 135     SelectionCollection sc_;
 136     //! Selection manager for test selection.
 137     SelectionOptionManager manager_;
 138     //! Options manager for test selection input.
 139     Options options_;
 140     //! Topology information needed for test selection atoms.
 141     TopologyInformation top_;
 142 };
 143
 144 inline void ModuleSelection::addOptionForSelection(Selection* sel, bool useValid)
 145 {
 146     if (useValid)
 147     {
 148         options_.addOption(SelectionOption("sel").store(sel).onlyAtoms());
 149     }
 150     else
 151     {
 152         options_.addOption(SelectionOption("sel").store(sel).dynamicMask());
 153     }
 154 }
 155
 156 inline void ModuleSelection::setSelectionOptionValues(Options* options, Selection* sel, bool useValid)
 157 {
 158     OptionsAssigner assigner(options);
 159     assigner.start();
 160     assigner.startOption("sel");
 161     if (useValid)
 162     {
 163         assigner.appendValue("all");
 164     }
 165     else
 166     {
 167         assigner.appendValue("res_cog of all");
 168     }
 169     assigner.finishOption();
 170     assigner.finish();
 171
 172     ASSERT_TRUE(sel->isValid());
 173     EXPECT_NO_THROW(sc_.compile());
 174 }
 175
 176 /*! \libinternal \brief
 177  * Test fixture to test matching file types for modules.
 178  */
 179 class ModuleTest : public gmx::test::CommandLineTestBase, public ::testing::WithParamInterface<const char*>
 180 {
 181 public:
 182     /*! \brief
 183      * Run the builder to create an TrajectoryFrameWriter during tests.
 184      *
 185      * \param[in] filename Name for output file, to determine filetype during construction.
 186      * \param[in] requirements Requirements for adding to the object.
 187      * \returns The newly created object.
 188      */
 189     TrajectoryFrameWriterPointer runTest(const char* filename, const OutputRequirements& requirements)
 190     {
 191         return createMinimalTrajectoryFrameWriter(filename, dummyTopology_, dummySelection_, requirements);
 192     }
 193     //! Add topology information to test if needed.
 194     void addTopology()
 195     {
 196         dummyTopology_.fillFromInputFile(TestFileManager::getInputFilePath("lysozyme.pdb"));
 197     }
 198     //! Dummy topology to use to create CoordinateFile.
 199     TopologyInformation dummyTopology_;
 200     //! Dummy selection.
 201     Selection dummySelection_;
 202 };
 203
 204 } // namespace test
 205
 206 } // namespace gmx
 207
 208 #endif