diff --git a/modules/io/pymod/export_mmcif_io.cc b/modules/io/pymod/export_mmcif_io.cc index 59265e130d228185dde4bdb2deef752cb410ebd7..2cdee1b9bfdf36026960a62377682c84128a5764 100644 --- a/modules/io/pymod/export_mmcif_io.cc +++ b/modules/io/pymod/export_mmcif_io.cc @@ -77,7 +77,7 @@ void export_mmcif_io() ; class_<MMCifWriter, boost::noncopyable>("MMCifWriter", init<const String&, const IOProfile&>()) - .def("SetEntity", &MMCifWriter::SetEntity, (arg("ent"), arg("mmcif_conform")=true)) + .def("SetStructure", &MMCifWriter::SetStructure, (arg("ent"), arg("mmcif_conform")=true)) .def("Write", &MMCifWriter::Write) ; diff --git a/modules/io/src/mol/mmcif_writer.cc b/modules/io/src/mol/mmcif_writer.cc index 9c0b8ce4d7c0d162ad726ffbe79004e4e0e3a471..55369241833c07e8d7b255b957e6f9f5f0943561 100644 --- a/modules/io/src/mol/mmcif_writer.cc +++ b/modules/io/src/mol/mmcif_writer.cc @@ -1192,11 +1192,11 @@ namespace { } } - void SetEntity_(const ost::mol::EntityHandle& ent, - std::map<String, CompInfo>& comp_infos, - std::vector<EntityInfo>& entity_info, - ost::io::StarLoop* atom_site, - ost::io::StarLoop* pdbx_poly_seq_scheme) { + void SetStructure_(const ost::mol::EntityHandle& ent, + std::map<String, CompInfo>& comp_infos, + std::vector<EntityInfo>& entity_info, + ost::io::StarLoop* atom_site, + ost::io::StarLoop* pdbx_poly_seq_scheme) { ost::mol::ChainHandleList chain_list = ent.GetChainList(); for(auto ch: chain_list) { @@ -1218,11 +1218,11 @@ namespace { } } - void SetEntitymmCIFify_(const ost::mol::EntityHandle& ent, - std::map<String, CompInfo>& comp_infos, - std::vector<EntityInfo>& entity_info, - ost::io::StarLoop* atom_site, - ost::io::StarLoop* pdbx_poly_seq_scheme) { + void SetStructuremmCIFify_(const ost::mol::EntityHandle& ent, + std::map<String, CompInfo>& comp_infos, + std::vector<EntityInfo>& entity_info, + ost::io::StarLoop* atom_site, + ost::io::StarLoop* pdbx_poly_seq_scheme) { std::vector<std::vector<ost::mol::ResidueHandle> > L_chains; // L_PEPTIDE_LINKING std::vector<std::vector<ost::mol::ResidueHandle> > D_chains; // D_PEPTIDE_LINKING @@ -1532,8 +1532,8 @@ MMCifWriter::~MMCifWriter() { } } -void MMCifWriter::SetEntity(const ost::mol::EntityHandle& ent, - bool mmcif_conform) { +void MMCifWriter::SetStructure(const ost::mol::EntityHandle& ent, + bool mmcif_conform) { // tabula rasa if(atom_type_ != NULL) { @@ -1573,7 +1573,7 @@ void MMCifWriter::SetEntity(const ost::mol::EntityHandle& ent, std::map<String, CompInfo> comp_infos; std::vector<EntityInfo> entity_info; - // The SetEntity functions fill CompInfo and EntityInfo, i.e. gather info on + // The SetStructure functions fill CompInfo and EntityInfo, i.e. gather info on // all unique compounds and entities observed in ent and relate the entities // with asym chain names that are directly written to // atom_site_/pdbx_poly_seq_scheme_. @@ -1583,13 +1583,13 @@ void MMCifWriter::SetEntity(const ost::mol::EntityHandle& ent, // chain type property set to the chains in ent. If any of the residues in // the respective chains is incompatible with the set chain type, an error // is thrown. - SetEntity_(ent, comp_infos, entity_info, - atom_site_, pdbx_poly_seq_scheme_); + SetStructure_(ent, comp_infos, entity_info, + atom_site_, pdbx_poly_seq_scheme_); } else { // rule based splitting of chains into mmCIF conform chains - SetEntitymmCIFify_(ent, comp_infos, entity_info, - atom_site_, pdbx_poly_seq_scheme_); - } + SetStructuremmCIFify_(ent, comp_infos, entity_info, + atom_site_, pdbx_poly_seq_scheme_); + } Feed_entity_(entity_, entity_info); Feed_struct_asym_(struct_asym_, entity_info); Feed_entity_poly_(entity_poly_, entity_info); diff --git a/modules/io/src/mol/mmcif_writer.hh b/modules/io/src/mol/mmcif_writer.hh index 0258242e63737058b684a74b7e0d360ed6a05f17..262c516beb49e66692fed4e1ad01b6602799eb1a 100644 --- a/modules/io/src/mol/mmcif_writer.hh +++ b/modules/io/src/mol/mmcif_writer.hh @@ -36,7 +36,7 @@ public: virtual ~MMCifWriter(); - void SetEntity(const ost::mol::EntityHandle& ent, bool mmcif_conform=true); + void SetStructure(const ost::mol::EntityHandle& ent, bool mmcif_conform=true); private: IOProfile profile_;