diff --git a/tools/molck/main.cc b/tools/molck/main.cc index 6b896ac68313eb65e8ed10c75040f6bdd2bfa3c2..94e5a97f5120b9522a3d8678518c44fbe84f4cb7 100644 --- a/tools/molck/main.cc +++ b/tools/molck/main.cc @@ -289,6 +289,7 @@ int main(int argc, char *argv[]) } std::cerr << " --> removed " << hremoved << " hydrogen atoms" << std::endl; } + if (rm_oxt_atoms) { std::cerr << "removing OXT atoms" << std::endl; int oremoved=0; @@ -302,19 +303,6 @@ int main(int argc, char *argv[]) std::cerr << " --> removed " << oremoved << " OXT atoms" << std::endl; } - if (rm_non_std) { - std::cerr << "removing OXT atoms" << std::endl; - int oremoved=0; - AtomHandleList atoms=ent.GetAtomList(); - for (AtomHandleList::const_iterator i=atoms.begin(), e=atoms.end(); i!=e; ++i) { - if (i->GetName()=="OXT") { - edi.DeleteAtom(*i); - oremoved++; - } - } - std::cerr << " --> removed " << oremoved << " OXT atoms" << std::endl; - } - checker.CheckForCompleteness(); checker.CheckForUnknownAtoms(); checker.CheckForNonStandard(); @@ -339,6 +327,7 @@ int main(int argc, char *argv[]) } std::cerr << std::endl; } + if (assign_elem) { ChainHandleList chains=ent.GetChainList(); for (ChainHandleList::const_iterator c=chains.begin();c!=chains.end();++c) {