Don't use PME ranks with GPUs and -npme=-1

[gromacs/AngularHB.git] / src / testutils / refdata.h

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/*! \libinternal \file
 * \brief
 * Functionality for writing tests that can produce their own reference data.
 *
 * \author Teemu Murtola <teemu.murtola@gmail.com>
 * \inlibraryapi
 * \ingroup module_testutils
 */
#ifndef GMX_TESTUTILS_REFDATA_H
#define GMX_TESTUTILS_REFDATA_H

#include <iterator>
#include <string>

#include "gromacs/legacyheaders/types/simple.h"
#include "gromacs/utility/common.h"

namespace gmx
{

class Options;

namespace test
{

class FloatingPointTolerance;

/*! \libinternal \brief
 * Mode of operation for reference data handling.
 *
 * There should be no need to use this type outside the test utility module.
 */
enum ReferenceDataMode
{
    /*! \brief
     * Compare to existing reference data.
     *
     * If reference data does not exist, or if the test results differ from
     * those in the reference data, the test fails.
     */
    erefdataCompare,
    /*! \brief
     * Create missing reference data.
     *
     * If reference data does not exist for a test, that test behaves as if
     * ::erefdataUpdateAll had been specified.  Tests for which reference data
     * exists, behave like with ::erefdataCompare.
     */
    erefdataCreateMissing,
    /*! \brief
     * Update reference data, overwriting old data.
     *
     * Tests utilizing reference data should always pass in this mode unless
     * there is an I/O error.
     */
    erefdataUpdateAll
};

/*! \libinternal \brief
 * Returns the global reference data mode.
 *
 * There should be no need to use this function outside the test utility module.
 */
ReferenceDataMode getReferenceDataMode();
/*! \libinternal \brief
 * Sets the global reference data mode.
 *
 * There should be no need to use this function outside the test utility module.
 */
void setReferenceDataMode(ReferenceDataMode mode);
/*! \libinternal \brief
 * Returns the directory where reference data files are stored.
 *
 * There should be no need to use this function outside the test utility module.
 */
std::string getReferenceDataPath();
/*! \libinternal \brief
 * Initializes reference data handling.
 *
 * Adds command-line options to \p options to set the reference data mode.
 * By default, ::erefdataCompare is used, but \c "--ref-data create" or
 * \c "--ref-data update" can be used to change it.
 *
 * This function is automatically called by initTestUtils().
 */
void initReferenceData(Options *options);


class TestReferenceChecker;

/*! \libinternal \brief
 * Handles creation of and comparison to test reference data.
 *
 * This class provides functionality to use the same code to generate reference
 * data and then on later runs compare the results of the code against that
 * reference.  The mode in which the class operates (writing reference data or
 * comparing against existing data) is set with parseReferenceDataArgs(), which
 * is automatically called when using the testutils module to implement tests.
 * Tests only need to create an instance of TestReferenceData, obtain a
 * TestReferenceChecker using the rootChecker() method and use the various
 * check*() methods in TestReferenceChecker to indicate values to check.  If
 * the test is running in reference data creation mode, it will produce an XML
 * file with the values recorder.  In comparison mode, it will read that same
 * XML file and produce a Google Test non-fatal assertion for every discrepancy
 * it detects with the reference data (including missing reference data file or
 * individual item).  Exceptions derived from TestException are thrown for I/O
 * errors and syntax errors in the reference data.
 *
 * Simple example (using Google Test):
 * \code
   int functionToTest(int param);

   TEST(MyTest, SimpleTest)
   {
       gmx::test::TestReferenceData data;

       gmx::test::TestReferenceChecker checker(data.rootChecker());
       checker.checkInteger(functionToTest(3), "ValueWith3");
       checker.checkInteger(functionToTest(5), "ValueWith5");
       gmx::test::TestReferenceChecker compound(
               checker.checkCompound("CustomCompound", "Item"));
       compound.checkInteger(function2ToTest(3), "ValueWith3");
       compound.checkInteger(function2ToTest(5), "ValueWith5");
       checker.checkInteger(functionToTest(4), "ValueWith4");
   }
 * \endcode
 *
 * If rootChecker() is never called, no comparison is done (i.e., missing
 * reference data file is not reported as an error, nor is empty reference data
 * file created in write mode).
 *
 * For floating-point comparisons, the reference data should be generated in
 * double precision (currently, no warning is provided even if this is not the
 * case, but the double precision tests will then very likely fail).
 *
 * \inlibraryapi
 * \ingroup module_testutils
 */
class TestReferenceData
{
    public:
        /*! \brief
         * Initializes the reference data in the global mode.
         */
        TestReferenceData();
        /*! \brief
         * Initializes the reference data in a specific mode.
         *
         * This function is mainly useful for self-testing the reference data
         * framework.  As such, it also puts the framework in a state where it
         * logs additional internal information for failures to help diagnosing
         * problems in the framework.
         * The default constructor should be used in tests utilizing this class.
         */
        explicit TestReferenceData(ReferenceDataMode mode);
        /*! \brief
         * Frees reference data structures.
         *
         * In the current implementation, this function writes the reference
         * data out if necessary.
         */
        ~TestReferenceData();

        //! Returns true if reference data is currently being written.
        bool isWriteMode() const;

        /*! \brief
         * Returns a root-level checker object for comparisons.
         *
         * Each call returns an independent instance.
         */
        TestReferenceChecker rootChecker();

    private:
        class Impl;

        PrivateImplPointer<Impl> impl_;
};

/*! \libinternal \brief
 * Handles comparison to test reference data.
 *
 * Every check*() method takes an id string as the last parameter.  This id is
 * used to uniquely identify the value in the reference data, and it makes the
 * output XML more human-friendly and more robust to errors.  The id can be
 * NULL; in this case, multiple elements with no id are created, and they will
 * be matched in the same order as in which they are created.  The
 * checkCompound() method can be used to create a set of reference values
 * grouped together.  In this case, all check*() calls using the returned child
 * TestReferenceChecker object will create the reference data within this
 * group, and the ids only need to be unique within the compound.  Compounds
 * can be nested.
 *
 * For usage example, see TestReferenceData.
 *
 * Copies of this class behave have independent internal state.
 *
 * \inlibraryapi
 * \ingroup module_testutils
 */
class TestReferenceChecker
{
    public:
        /*! \brief
         * Creates a deep copy of the other checker.
         */
        TestReferenceChecker(const TestReferenceChecker &other);
        ~TestReferenceChecker();

        //! Assigns a test reference checker.
        TestReferenceChecker &operator=(const TestReferenceChecker &other);

        //! Returns true if reference data is currently being written.
        bool isWriteMode() const;

        /*! \brief
         * Sets the tolerance for floating-point comparisons.
         *
         * All following floating-point comparisons using this checker will use
         * the new tolerance.  Child checkers created with checkCompound()
         * will inherit the tolerance from their parent checker at the time
         * checkCompound() is called.
         *
         * Does not throw.
         */
        void setDefaultTolerance(const FloatingPointTolerance &tolerance);

        /*! \brief
         * Checks whether a data item is present.
         *
         * \param[in] bPresent  Whether to check for presence or absence.
         * \param[in] id        Unique identifier of the item to check.
         * \returns   true if bPresent was true and the data item was found.
         *
         * If \p bPresent is true, checks that a data item with \p id is
         * present, otherwise checks that the data item is absent.
         * If the check fails, a non-fatal Google Test assertion is generated.
         *
         * If isWriteMode() returns true, the check always succeeds and the
         * return value is \p bPresent.
         *
         * The main use of this method is to assign meaning for missing
         * reference data.  Example use:
         * \code
           if (checker.checkPresent(bHaveVelocities, "Velocities"))
           {
               // <check the velocities>
           }
         * \endcode
         */
        bool checkPresent(bool bPresent, const char *id);

        /*! \brief
         * Initializes comparison of a group of related data items.
         *
         * \param[in] type Informational type for the compound.
         * \param[in] id   Unique identifier for the compound among its
         *                 siblings.
         * \returns   Checker to use for comparison within the compound.
         *
         * All checks performed with the returned checker only
         * need to have unique ids within the compound, not globally.
         *
         * Compound structures can be nested.
         */
        TestReferenceChecker checkCompound(const char *type, const char *id);

        //! Check a single boolean value.
        void checkBoolean(bool value, const char *id);
        //! Check a single string value.
        void checkString(const char *value, const char *id);
        //! Check a single string value.
        void checkString(const std::string &value, const char *id);
        /*! \brief
         * Check a multi-line string value.
         *
         * This method works as checkString(), but should be used for long
         * strings that may contain, e.g., newlines.  Typically used to check
         * formatted output, and attempts to make the output XML such that it
         * is easier to edit by hand to set the desired output formatting.
         */
        void checkStringBlock(const std::string &value, const char *id);
        //! Check a single integer value.
        void checkInteger(int value, const char *id);
        //! Check a single int64 value.
        void checkInt64(gmx_int64_t value, const char *id);
        //! Check a single uint64 value.
        void checkUInt64(gmx_uint64_t value, const char *id);
        //! Check a single single-precision floating point value.
        void checkFloat(float value, const char *id);
        //! Check a single double-precision floating point value.
        void checkDouble(double value, const char *id);
        //! Check a single floating point value.
        void checkReal(float value, const char *id);
        //! Check a single floating point value.
        void checkReal(double value, const char *id);
        //! Check a vector of three integer values.
        void checkVector(const int value[3], const char *id);
        //! Check a vector of three single-precision floating point values.
        void checkVector(const float value[3], const char *id);
        //! Check a vector of three double-precision floating point values.
        void checkVector(const double value[3], const char *id);

        /*! \name Overloaded versions of simple checker methods
         *
         * These methods provide overloads under a single name for all the
         * methods checkBoolean(), checkString(), checkReal() and checkVector().
         * They are provided mainly to allow template implementations (such as
         * checkSequence()).  Typically callers should use the individually
         * named versions for greater clarity.
         * \{
         */
        //! Check a single boolean value.
        void checkValue(bool value, const char *id)
        {
            checkBoolean(value, id);
        }
        //! Check a single string value.
        void checkValue(const char *value, const char *id)
        {
            checkString(value, id);
        }
        //! Check a single string value.
        void checkValue(const std::string &value, const char *id)
        {
            checkString(value, id);
        }
        //! Check a single integer value.
        void checkValue(int value, const char *id)
        {
            checkInteger(value, id);
        }
        //! Check a single integer value.
        void checkValue(gmx_int64_t value, const char *id)
        {
            checkInt64(value, id);
        }
        //! Check a single integer value.
        void checkValue(gmx_uint64_t value, const char *id)
        {
            checkUInt64(value, id);
        }
        //! Check a single single-precision floating point value.
        void checkValue(float value, const char *id)
        {
            checkFloat(value, id);
        }
        //! Check a single double-precision floating point value.
        void checkValue(double value, const char *id)
        {
            checkDouble(value, id);
        }
        //! Check a vector of three integer values.
        void checkValue(const int value[3], const char *id)
        {
            checkVector(value, id);
        }
        //! Check a vector of three single-precision floating point values.
        void checkValue(const float value[3], const char *id)
        {
            checkVector(value, id);
        }
        //! Check a vector of three double-precision floating point values.
        void checkValue(const double value[3], const char *id)
        {
            checkVector(value, id);
        }
        /*!\}*/

        /*! \brief
         * Generic method to check a sequence of simple values.
         *
         * \tparam Iterator  Input iterator that allows multiple (two) passes.
         *      Value type must be one of those accepted by checkValue(), or
         *      implicitly convertible to one.
         * \param[in] begin  Iterator to the start of the range to check.
         * \param[in] end    Iterator to the end of the range to check.
         * \param[in] id     Unique identifier for the sequence among its
         *                   siblings.
         */
        template <class Iterator>
        void checkSequence(Iterator begin, Iterator end, const char *id)
        {
            typename std::iterator_traits<Iterator>::difference_type length
                = std::distance(begin, end);
            TestReferenceChecker compound(checkSequenceCompound(id, length));
            for (Iterator i = begin; i != end; ++i)
            {
                compound.checkValue(*i, NULL);
            }
        }
        /*! \brief
         * Generic method to check a sequence of custom values.
         *
         * \tparam Iterator    Input iterator that allows multiple (two) passes.
         * \tparam ItemChecker Functor to check an individual value. Signature
         *      void(TestReferenceChecker *, const T &), where T is the value
         *      type of \p Iterator.
         * \param[in] begin  Iterator to the start of the range to check.
         * \param[in] end    Iterator to the end of the range to check.
         * \param[in] id     Unique identifier for the sequence among its
         *                   siblings.
         * \param[in] checkItem  Functor to check an individual item.
         *
         * This method creates a compound checker \c compound within which all
         * values of the sequence are checked.  Calls \c checkItem(&compound, *i)
         * with that compound for each iterator \c i in the range [begin, end).
         * \p checkItem should use the various check methods in the passed
         * checker to check each value.
         *
         * This method can be used to check a sequence made of compound types.
         * Typically \p checkItem will create a compound within the passed
         * checker to check different aspects of the passed in value.
         */
        template <class Iterator, class ItemChecker>
        void checkSequence(Iterator begin, Iterator end, const char *id,
                           ItemChecker checkItem)
        {
            typename std::iterator_traits<Iterator>::difference_type length
                = std::distance(begin, end);
            TestReferenceChecker compound(checkSequenceCompound(id, length));
            for (Iterator i = begin; i != end; ++i)
            {
                checkItem(&compound, *i);
            }
        }
        /*! \brief
         * Check an array of values.
         *
         * \tparam T  Type of values to check. Should be one of those accepted
         *      by checkValue(), or implicitly convertible to one.
         *
         * \param[in] length  Number of values to check.
         * \param[in] values  Pointer to the first value to check.
         * \param[in] id     Unique identifier for the sequence among its
         *                   siblings.
         *
         * This is a convenience method that delegates all work to
         * checkSequence().
         */
        template <typename T>
        void checkSequenceArray(size_t length, const T *values, const char *id)
        {
            checkSequence(values, values + length, id);
        }
        /*! \brief
         * Convenience method for checking that a sequence is empty.
         *
         * \param[in] id     Unique identifier for the sequence among its
         *                   siblings.
         *
         * This method provides a convenient solution for a case where there is
         * implicitly a sequence to be checked, but there is no pointer
         * available to the values since the sequence is empty.
         * Since this method does not require the type of the values, it can be
         * used in such cases easily.
         */
        void checkEmptySequence(const char *id);
        /*! \brief
         * Initializes a compound for a sequence of items.
         *
         * \param[in] id     Unique identifier for the sequence among its
         *                   siblings.
         * \param[in] length Number of items that will be in the sequence.
         * \returns   Checker to use for comparison within the sequence.
         *
         * This method can be used to check custom sequences where
         * checkSequence() is not appropriate.
         */
        TestReferenceChecker checkSequenceCompound(const char *id, size_t length);

    private:
        class Impl;

        /*! \brief
         * Constructs a checker with a specific internal state.
         *
         * Is private to only allow users of this class to create instances
         * using TestReferenceData::rootChecker() or checkCompound()
         * (or by copying).
         */
        explicit TestReferenceChecker(Impl *impl);

        PrivateImplPointer<Impl> impl_;

        /*! \brief
         * Needed to expose the constructor only to TestReferenceData.
         */
        friend class TestReferenceData;
};

} // namespace test
} // namespace gmx

#endif