#include <residue_impl.hh>
Inherits ost::GenericPropContainerImpl.
Definition at line 46 of file residue_impl.hh.
| ResidueImpl | ( | const EntityImplPtr & | ent, | |
| const ChainImplPtr & | ch, | |||
| const ResNum & | num, | |||
| const ResidueKey & | key | |||
| ) |
| void AddAltAtomPos | ( | const String & | group, | |
| const AtomImplPtr & | atom, | |||
| const geom::Vec3 & | position | |||
| ) |
| void AddTorsion | ( | const TorsionImplP & | torsion | ) |
| void Apply | ( | EntityVisitor & | v | ) |
| void DeleteAllAtoms | ( | ) |
| void DeleteAtom | ( | const AtomImplPtr & | atom | ) |
| void DeleteAtoms | ( | const String & | atom_name | ) |
| AtomImplPtr FindAtom | ( | const String & | aname | ) | const |
Find atom by name.
| TorsionImplP FindTorsion | ( | const String & | torsion_name | ) | const |
| std::vector<String> GetAltAtomGroupNames | ( | const AtomImplPtr & | atom | ) | const |
| std::vector<String> GetAltAtomGroupNames | ( | ) | const |
| geom::Vec3 GetAltAtomPos | ( | const AtomImplPtr & | atom, | |
| const String & | group | |||
| ) | const |
| int GetAtomCount | ( | ) | const |
Get number of atoms of this residue.
| AtomImplList& GetAtomList | ( | ) | [inline] |
Definition at line 127 of file residue_impl.hh.
| const AtomImplList& GetAtomList | ( | ) | const |
| Real GetAverageBFactor | ( | ) | const |
retrieve average temperature factor of residue.
| int GetBondCount | ( | ) | const |
Get number of bonds of this residue.
| geom::Vec3 GetCenterOfAtoms | ( | ) | const |
| geom::Vec3 GetCenterOfMass | ( | ) | const |
| AtomImplPtr GetCentralAtom | ( | ) | const |
| geom::Vec3 GetCentralNormal | ( | ) | const |
| ChainImplPtr GetChain | ( | ) | const |
| ChemClass GetChemClass | ( | ) | const [inline] |
Definition at line 189 of file residue_impl.hh.
| const String& GetCurrentAltGroupName | ( | ) | const [inline] |
Definition at line 166 of file residue_impl.hh.
| EntityImplPtr GetEntity | ( | ) | const |
| geom::Vec3 GetGeometricCenter | ( | ) | const |
| geom::Vec3 GetGeometricEnd | ( | ) | const |
| geom::Vec3 GetGeometricStart | ( | ) | const |
| int GetIndex | ( | ) | const |
| int GetIntProperty | ( | Prop::ID | prop_id | ) | const |
| const ResidueKey& GetKey | ( | ) | const [inline] |
Definition at line 64 of file residue_impl.hh.
| Real GetMass | ( | ) | const |
| const String& GetName | ( | ) | const [inline] |
Get name of residue. At the moment an alias for GetKey.
Definition at line 177 of file residue_impl.hh.
| const ResNum& GetNumber | ( | ) | const [inline] |
Definition at line 61 of file residue_impl.hh.
| TorsionImplP GetOmegaTorsion | ( | ) | const |
Retrieve omega torsion between this and the previous residue.
If no omega torsion has been assigned to this residue an invalid TorsionImplP will be returned.
| char GetOneLetterCode | ( | ) | const |
| TorsionImplP GetPhiTorsion | ( | ) | const |
Get phi torsion.
If no phi torsion has been assigned to this residue an invalid TorsionImplP will be returned.
| TorsionImplP GetPsiTorsion | ( | ) | const |
Get psi torsion.
If no psi torsion has been assigned to this residue an invalid TorsionImplP will be returned.
| String GetQualifiedName | ( | ) | const |
Get fully qualified name of the residue, including chain name, residue name and number.
| SecStructure GetSecStructure | ( | ) | const |
Get secondary structure type. By default, the residue is in COIL conformation.
| TorsionImplList& GetTorsionList | ( | ) | [inline] |
| const TorsionImplList& GetTorsionList | ( | ) | const [inline] |
Definition at line 144 of file residue_impl.hh.
| bool HasAltAtomGroup | ( | const String & | group | ) | const |
Test if residue has alternative atoms with a certain name.
| bool HasAltAtoms | ( | ) | const |
| AtomImplPtr InsertAltAtom | ( | const String & | name, | |
| const String & | alt_group, | |||
| const geom::Vec3 & | pos, | |||
| const AtomProp & | prop | |||
| ) |
| AtomImplPtr InsertAtom | ( | const AtomImplPtr & | atom | ) |
insert new residue with exactly the same parameters as atom, but no bonds
| AtomImplPtr InsertAtom | ( | const String & | name, | |
| const geom::Vec3 & | pos, | |||
| const AtomProp & | prop | |||
| ) |
| void SetChemClass | ( | ChemClass | cc | ) | [inline] |
Definition at line 186 of file residue_impl.hh.
| void SetKey | ( | const ResidueKey & | key | ) | [inline] |
Definition at line 68 of file residue_impl.hh.
| void SetNumber | ( | const ResNum & | num | ) | [inline] |
Definition at line 62 of file residue_impl.hh.
| void SetOneLetterCode | ( | const char | olc | ) |
| void SetSecStructure | ( | SecStructure | ss | ) |
Set secondary structure type.
| bool SwitchAtomPos | ( | const String & | group | ) |
1.5.8