|
| MutableResidueTypeOP | core::chemical::sdf::convert_to_ResidueType (utility::vector1< MolFileIOMoleculeOP > molfile_data, std::string atom_type_tag="fa_standard", std::string element_type_tag="default", std::string mm_atom_type_tag="fa_standard") |
| | Convert the vector of MolFileIOMolecules into a single residue type, using multiple entries as rotamers Can return a null pointer if there's something wrong with the underlying data. More...
|
| |
| MutableResidueTypeOP | core::chemical::sdf::convert_to_ResidueType (utility::vector1< MolFileIOMoleculeOP > molfile_data, AtomTypeSetCOP atom_types, ElementSetCOP element_types, MMAtomTypeSetCOP mm_atom_types) |
| | Convert the vector of MolFileIOMolecules into a single residue type, using multiple entries as rotamers Can return a null pointer if there's something wrong with the underlying data. More...
|
| |
| utility::vector1< MutableResidueTypeOP > | core::chemical::sdf::convert_to_ResidueTypes (utility::vector1< MolFileIOMoleculeOP > molfile_data, bool load_rotamers=true, std::string atom_type_tag="fa_standard", std::string element_type_tag="default", std::string mm_atom_type_tag="fa_standard") |
| | Convert the vector of MolFileIOMolecules into multiple residue types If load_rotamers is false, each will be loaded as a single ResidueType Otherwise, entries with the same name will be loaded as rotamers Will not return results for entries with bad Data. More...
|
| |
| utility::vector1< MutableResidueTypeOP > | core::chemical::sdf::convert_to_ResidueTypes (utility::vector1< MolFileIOMoleculeOP > molfile_data, bool load_rotamers, AtomTypeSetCOP atom_types, ElementSetCOP element_types, MMAtomTypeSetCOP mm_atom_types) |
| | Convert the vector of MolFileIOMolecules into multiple residue types If load_rotamers is false, each will be loaded as a single ResidueType Otherwise, entries with the same name will be loaded as rotamers Will not return results for entries with bad Data. More...
|
| |
| utility::vector1< MutableResidueTypeOP > | core::chemical::sdf::convert_to_ResidueTypes (std::string const &filename, bool load_rotamers, std::string atom_type_tag, std::string elements_tag, std::string mm_atom_type_tag) |
| | Load a given file into one or more residue types If load_rotamers is false, each will be loaded as a single ResidueType Otherwise, entries with the same name will be loaded as rotamers. More...
|
| |
| utility::vector1< MutableResidueTypeOP > | core::chemical::sdf::convert_to_ResidueTypes (std::string const &filename, bool load_rotamers, AtomTypeSetCOP atom_types, ElementSetCOP element_types, MMAtomTypeSetCOP mm_atom_types) |
| | Load a given file into one or more residue types If load_rotamers is false, each will be loaded as a single ResidueType Otherwise, entries with the same name will be loaded as rotamers. More...
|
| |
