diff --git a/modules/mol/mm/src/gromacs_block_modifiers.cc b/modules/mol/mm/src/gromacs_block_modifiers.cc index 0a8f74c96d19e172a350e55e5fcc99834e9f00b4..55ce401c46e85cfc1d3602ee730867912fe8f06a 100644 --- a/modules/mol/mm/src/gromacs_block_modifiers.cc +++ b/modules/mol/mm/src/gromacs_block_modifiers.cc @@ -194,24 +194,10 @@ void GromacsHydrogenConstructor::ApplyOnResidue(ost::mol::ResidueHandle& res, os std::vector<geom::Vec3> hydrogen_positions; std::vector<geom::Vec3> anchor_positions; - bool hydrogens_present; - for(uint a=0;a<add_number_.size();++a){ hydrogen_names = hydrogen_names_[a]; - /* - bool hydrogens_present = true; - for(std::vector<String>::iterator i = hydrogen_names.begin(); - i != hydrogen_names.end(); ++i){ - if(!res.FindAtom(*i).IsValid()){ - hydrogens_present = false; - break; - } - } - - if(hydrogens_present) continue; - */ number = add_number_[a]; method = methods_[a]; anchor_names = anchor_atom_names_[a]; @@ -220,8 +206,6 @@ void GromacsHydrogenConstructor::ApplyOnResidue(ost::mol::ResidueHandle& res, os anchor_positions.clear(); anchor_atoms.clear(); - - String atom_name; ost::mol::ResidueHandle temp_res; ost::mol::AtomHandle atom; @@ -279,7 +263,6 @@ void GromacsHydrogenConstructor::ApplyOnResidue(ost::mol::ResidueHandle& res, os if(!atom.IsValid()){ atom = ed.InsertAtom(res,hydrogen_names[b],hydrogen_positions[b],"H"); } - //ed.Connect(atom, anchor_atoms[0]); } } } @@ -482,25 +465,4 @@ void GromacsBlockModifier::CheckInteractionToAdd(MMInteractionPtr p, const Strin } - - - }}}//ns - - - - - - - - - - - - - - - - - - diff --git a/modules/mol/mm/src/mm_interaction.hh b/modules/mol/mm/src/mm_interaction.hh index edc8afc21e6ab660b279275267db9ac4fccd2273..ca69e78b15117d729cc9b10e823d4cc6a66d7922 100644 --- a/modules/mol/mm/src/mm_interaction.hh +++ b/modules/mol/mm/src/mm_interaction.hh @@ -82,9 +82,9 @@ public: ds & has_name_wildcard_; if(ds.IsSource()){ - int num_types; - int num_names; - int num_param; + int num_types = 0; + int num_names = 0; + int num_param = 0; ds & num_types; ds & num_names; ds & num_param;