void
SelectionCollection::compile()
{
if (_impl->_sc.top == NULL && requiresTopology())
{
GMX_THROW(InconsistentInputError("Selection requires topology information, but none provided"));
}
if (!_impl->hasFlag(Impl::efExternalGroupsSet))
{
setIndexGroups(NULL);
}
if (_impl->_debugLevel >= 1)
{
printTree(stderr, false);
}
SelectionCompiler compiler;
compiler.compile(this);
if (_impl->hasFlag(Impl::efOwnPositionCollection))
{
if (_impl->_debugLevel >= 1)
{
std::fprintf(stderr, "\n");
printTree(stderr, false);
std::fprintf(stderr, "\n");
gmx_ana_poscalc_coll_print_tree(stderr, _impl->_sc.pcc);
std::fprintf(stderr, "\n");
}
gmx_ana_poscalc_init_eval(_impl->_sc.pcc);
if (_impl->_debugLevel >= 1)
{
gmx_ana_poscalc_coll_print_tree(stderr, _impl->_sc.pcc);
std::fprintf(stderr, "\n");
}
}
}
void
SelectionCollection::compile()
{
if (impl_->sc_.top == NULL && requiresTopology())
{
GMX_THROW(InconsistentInputError("Selection requires topology information, but none provided"));
}
if (!impl_->bExternalGroupsSet_)
{
setIndexGroups(NULL);
}
if (impl_->debugLevel_ >= 1)
{
printTree(stderr, false);
}
SelectionCompiler compiler;
compiler.compile(this);
if (impl_->debugLevel_ >= 1)
{
std::fprintf(stderr, "\n");
printTree(stderr, false);
std::fprintf(stderr, "\n");
impl_->sc_.pcc.printTree(stderr);
std::fprintf(stderr, "\n");
}
impl_->sc_.pcc.initEvaluation();
if (impl_->debugLevel_ >= 1)
{
impl_->sc_.pcc.printTree(stderr);
std::fprintf(stderr, "\n");
}
// TODO: It would be nicer to associate the name of the selection option
// (if available) to the error message.
SelectionDataList::const_iterator iter;
for (iter = impl_->sc_.sel.begin(); iter != impl_->sc_.sel.end(); ++iter)
{
const internal::SelectionData &sel = **iter;
if (sel.hasFlag(efSelection_OnlyAtoms))
{
if (!sel.hasOnlyAtoms())
{
std::string message = formatString(
"Selection '%s' does not evaluate to individual atoms. "
"This is not allowed in this context.",
sel.selectionText());
GMX_THROW(InvalidInputError(message));
}
}
if (sel.hasFlag(efSelection_DisallowEmpty))
{
if (sel.posCount() == 0)
{
std::string message = formatString(
"Selection '%s' never matches any atoms.",
sel.selectionText());
GMX_THROW(InvalidInputError(message));
}
}
}
}