void compareFrames(const std::pair<TrajectoryFrame, TrajectoryFrame> &frames,
FloatingPointTolerance tolerance)
{
auto &reference = frames.first;
auto &test = frames.second;
// NB We checked earlier for both frames that bStep and bTime are set
EXPECT_EQ(reference.frame_->step, test.frame_->step)
<< "step didn't match between reference run " << reference.getFrameName() << " and test run " << test.getFrameName();
EXPECT_EQ(reference.frame_->time, test.frame_->time)
<< "time didn't match between reference run " << reference.getFrameName() << " and test run " << test.getFrameName();
for (int i = 0; i < reference.frame_->natoms && i < test.frame_->natoms; ++i)
{
for (int d = 0; d < DIM; ++d)
{
if (reference.frame_->bX && test.frame_->bX)
{
EXPECT_REAL_EQ_TOL(reference.frame_->x[i][d], test.frame_->x[i][d], tolerance)
<< " x[" << i << "][" << d <<"] didn't match between reference run " << reference.getFrameName() << " and test run " << test.getFrameName();
}
if (reference.frame_->bV && test.frame_->bV)
{
EXPECT_REAL_EQ_TOL(reference.frame_->v[i][d], test.frame_->v[i][d], tolerance)
<< " v[" << i << "][" << d <<"] didn't match between reference run " << reference.getFrameName() << " and test run " << test.getFrameName();
}
if (reference.frame_->bF && test.frame_->bF)
{
EXPECT_REAL_EQ_TOL(reference.frame_->f[i][d], test.frame_->f[i][d], tolerance)
<< " f[" << i << "][" << d <<"] didn't match between reference run " << reference.getFrameName() << " and test run " << test.getFrameName();
}
}
}
}
void compareFrames(const std::pair<EnergyFrame, EnergyFrame> &frames,
FloatingPointTolerance tolerance)
{
auto &reference = frames.first;
auto &test = frames.second;
for (auto referenceIt = reference.values_.begin(); referenceIt != reference.values_.end(); ++referenceIt)
{
auto testIt = test.values_.find(referenceIt->first);
if (testIt != test.values_.end())
{
auto energyFieldInReference = referenceIt->second;
auto energyFieldInTest = testIt->second;
EXPECT_REAL_EQ_TOL(energyFieldInReference, energyFieldInTest, tolerance)
<< referenceIt->first << " didn't match between reference run " << reference.getFrameName() << " and test run " << test.getFrameName();
}
}
}
