void
SelectionCollection::evaluate(t_trxframe *fr, t_pbc *pbc)
{
if (_impl->hasFlag(Impl::efOwnPositionCollection))
{
gmx_ana_poscalc_init_frame(_impl->_sc.pcc);
}
SelectionEvaluator evaluator;
evaluator.evaluate(this, fr, pbc);
if (_impl->_debugLevel >= 3)
{
std::fprintf(stderr, "\n");
printTree(stderr, true);
}
}
void
SelectionCollection::evaluate(t_trxframe *fr, t_pbc *pbc)
{
if (fr->natoms <= impl_->maxAtomIndex_)
{
std::string message = formatString(
"Trajectory has less atoms (%d) than what is required for "
"evaluating the provided selections (atoms up to index %d "
"are required).", fr->natoms, impl_->maxAtomIndex_ + 1);
GMX_THROW(InconsistentInputError(message));
}
impl_->sc_.pcc.initFrame();
SelectionEvaluator evaluator;
evaluator.evaluate(this, fr, pbc);
if (impl_->debugLevel_ >= 3)
{
std::fprintf(stderr, "\n");
printTree(stderr, true);
}
}
void
SelectionCollection::evaluateFinal(int nframes)
{
SelectionEvaluator evaluator;
evaluator.evaluateFinal(this, nframes);
}
