* produced by mdrun.
*
* \author Mark Abraham <mark.j.abraham@gmail.com>
+ * \author Pascal Merz <pascal.merz@me.com>
* \ingroup module_mdrun_integration_tests
*/
#include "gmxpre.h"
#include "trajectorycomparison.h"
#include <gmock/gmock.h>
+#include <gtest/gtest-spi.h>
#include "gromacs/pbcutil/pbc.h"
#include "gromacs/trajectory/trajectoryframe.h"
+#include "gromacs/utility/strconvert.h"
+#include "testutils/refdata.h"
#include "testutils/testasserts.h"
#include "testutils/testmatchers.h"
+#include "trajectoryreader.h"
+
namespace gmx
{
namespace test
numComparedFrames_++;
}
+/*! \brief Return whether the \c comparisonConditions and emptiness of
+ * the test frame means that a comparison should be attempted.
+ *
+ * This allows the framework to determine whether it is an error if a
+ * comparison cannot be made. */
+static bool shouldDoComparison(ArrayRef<const RVec> values, ComparisonConditions comparisonConditions)
+{
+ if (comparisonConditions == ComparisonConditions::NoComparison)
+ {
+ return false;
+ }
+ if (values.empty())
+ {
+ // Empty array ref is only acceptable if comparison is not required
+ if (comparisonConditions != ComparisonConditions::CompareIfTestFound
+ && comparisonConditions != ComparisonConditions::CompareIfBothFound)
+ {
+ ADD_FAILURE() << "Test frame lacked quantity for required comparison";
+ }
+ return false;
+ }
+ return true;
+}
+
+/*! \brief Compares the positions from \c frame to reference data
+ * according to the \c matchSettings and \c tolerance.
+ */
+static void checkPositionsAgainstReference(const TrajectoryFrame& frame,
+ const TrajectoryFrameMatchSettings& matchSettings,
+ const TrajectoryTolerances& tolerance,
+ TestReferenceChecker* checker)
+{
+ SCOPED_TRACE("Comparing positions");
+ if (shouldDoComparison(frame.x(), matchSettings.coordinatesComparison))
+ {
+ auto positions = frame.x();
+ if (frame.hasBox() && (matchSettings.handlePbcIfPossible || matchSettings.requirePbcHandling))
+ {
+ positions = putAtomsInBox(frame);
+ }
+ if (!frame.hasBox() && matchSettings.requirePbcHandling)
+ {
+ ADD_FAILURE() << "Comparing positions required PBC handling, "
+ "but the test frame did not have a box";
+ return;
+ }
+ checker->setDefaultTolerance(tolerance.coordinates);
+ std::string id = frame.frameName() + " X";
+ checker->checkSequence(std::begin(positions), std::end(positions), id.c_str());
+ }
+}
+
+/*! \brief Compares the velocities from \c frame to reference data
+ * according to the \c matchSettings and \c tolerance.
+ */
+static void checkVelocitiesAgainstReference(const TrajectoryFrame& frame,
+ const TrajectoryFrameMatchSettings& matchSettings,
+ const TrajectoryTolerances& tolerance,
+ TestReferenceChecker* checker)
+{
+ SCOPED_TRACE("Comparing velocities");
+ if (shouldDoComparison(frame.v(), matchSettings.velocitiesComparison))
+ {
+ checker->setDefaultTolerance(tolerance.velocities);
+ std::string id = frame.frameName() + " V";
+ checker->checkSequence(std::begin(frame.v()), std::end(frame.v()), id.c_str());
+ }
+}
+
+/*! \brief Compares the forces from \c frame to reference data
+ * according to the \c matchSettings and \c tolerance.
+ */
+static void checkForcesAgainstReference(const TrajectoryFrame& frame,
+ const TrajectoryFrameMatchSettings& matchSettings,
+ const TrajectoryTolerances& tolerance,
+ TestReferenceChecker* checker)
+{
+ SCOPED_TRACE("Comparing forces");
+ if (shouldDoComparison(frame.f(), matchSettings.forcesComparison))
+ {
+ checker->setDefaultTolerance(tolerance.forces);
+ std::string id = frame.frameName() + " F";
+ checker->checkSequence(std::begin(frame.f()), std::end(frame.f()), id.c_str());
+ }
+}
+
+/*! \brief Compares the box from \c frame to reference data
+ * according to the \c matchSettings and \c tolerance.
+ */
+static void checkBoxAgainstReference(const TrajectoryFrame& frame,
+ const TrajectoryFrameMatchSettings& matchSettings,
+ const TrajectoryTolerances& tolerance,
+ TestReferenceChecker* checker)
+{
+ SCOPED_TRACE("Comparing box");
+ if (!matchSettings.mustCompareBox)
+ {
+ return;
+ }
+ if (!frame.hasBox())
+ {
+ ADD_FAILURE() << "Comparing the box was required, "
+ "but the test frame did not have one";
+ return;
+ }
+ checker->setDefaultTolerance(tolerance.box);
+ // Do the comparison
+ for (int d = 0; d < DIM; ++d)
+ {
+ for (int dd = 0; dd < DIM; ++dd)
+ {
+ checker->checkReal(
+ frame.box()[d][dd],
+ (frame.frameName() + " Box[" + toString(d) + "][" + toString(dd) + "]").c_str());
+ }
+ }
+}
+
+void TrajectoryComparison::operator()(const TrajectoryFrame& frame, TestReferenceChecker* checker) const
+{
+ SCOPED_TRACE("Comparing trajectory frame " + frame.frameName() + " against reference data");
+ checkBoxAgainstReference(frame, matchSettings_, tolerances_, checker);
+ checkPositionsAgainstReference(frame, matchSettings_, tolerances_, checker);
+ checkVelocitiesAgainstReference(frame, matchSettings_, tolerances_, checker);
+ checkForcesAgainstReference(frame, matchSettings_, tolerances_, checker);
+}
+
+void checkTrajectoryAgainstReferenceData(const std::string& trajectoryFilename,
+ const TrajectoryComparison& trajectoryComparison,
+ TestReferenceChecker* checker)
+{
+ checkTrajectoryAgainstReferenceData(trajectoryFilename, trajectoryComparison, checker,
+ MaxNumFrames::compareAllFrames());
+}
+
+void checkTrajectoryAgainstReferenceData(const std::string& trajectoryFilename,
+ const TrajectoryComparison& trajectoryComparison,
+ TestReferenceChecker* checker,
+ MaxNumFrames maxNumFrames)
+{
+ ;
+ TrajectoryFrameReader reader(trajectoryFilename);
+ unsigned int counter = 0;
+ for (counter = 0; counter < maxNumFrames && reader.readNextFrame(); counter++)
+ {
+ auto frame = reader.frame();
+ trajectoryComparison(frame, checker);
+ }
+
+ if (counter == maxNumFrames && reader.readNextFrame())
+ {
+ // There would have been at least one more frame!
+ checker->disableUnusedEntriesCheck();
+ }
+}
+
} // namespace test
} // namespace gmx
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff