CHARMM segments typically correspond to IMP::atom::Chain particles.
Public Member Functions | |
| unsigned int | add_residue (CHARMMResidueTopology *obj) |
| void | add_residues (const CHARMMResidueTopologys &obj) |
| void | apply_default_patches (const CHARMMParameters *ff) |
| Apply patches to the first and last residue in the segment. | |
| void | clear_residues () |
| bool | get_has_residues () const |
| return true if there are any objects in the container | |
| unsigned int | get_number_of_residues () const |
| CHARMMResidueTopology * | get_residue (unsigned int i) const |
| virtual std::string | get_type_name () const |
| virtual ::IMP::VersionInfo | get_version_info () const |
| void | remove_residue (CHARMMResidueTopology *d) |
| Remove any occurences of d from the container. | |
| void | remove_residues (const CHARMMResidueTopologys &d) |
| Remove any occurences of each item in d. | |
| template<class F > | |
| void | remove_residues_if (const F &f) |
| Remove any occurrences for which f is true. | |
| void | reserve_residues (unsigned int sz) |
| CHARMMResidueTopologyConstIterator | residues_begin () const |
| CHARMMResidueTopologyIterator | residues_begin () |
| CHARMMResidueTopologyConstIterator | residues_end () const |
| CHARMMResidueTopologyIterator | residues_end () |
| void | set_residues (const CHARMMResidueTopologys &ps) |
Friends | |
| template<class T > | |
| void | IMP::internal::unref (T *) |
| unsigned int IMP::atom::CHARMMSegmentTopology::add_residue | ( | CHARMMResidueTopology * | obj | ) |
| void IMP::atom::CHARMMSegmentTopology::add_residues | ( | const CHARMMResidueTopologys & | obj | ) |
Add several objects to the container. They are not necessarily added at the end.
| void IMP::atom::CHARMMSegmentTopology::apply_default_patches | ( | const CHARMMParameters * | ff | ) |
Apply patches to the first and last residue in the segment.
Default patches are defined for each residue type in the topology file. For example, segments containing amino acids will by default apply the CTER and NTER patches to the C and N termini, respectively.
| CHARMMResidueTopology* IMP::atom::CHARMMSegmentTopology::get_residue | ( | unsigned int | i | ) | const |
Get the object refered to by the index
| IndexException | in Python if the index is out of range |
| void IMP::atom::CHARMMSegmentTopology::set_residues | ( | const CHARMMResidueTopologys & | ps | ) |
Set the contents of the container to ps removing all its current contents.
