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); }