BALL::HBondProcessor Class Reference
[Miscellaneous]
#include <BALL/STRUCTURE/HBondProcessor.h>
Classes | |
| struct | ResidueData |
Public Member Functions | |
| const std::vector< std::vector < Position > > & | getHBondPairs () const |
| const std::vector< ResidueData > & | getResidueData () const |
| HBondProcessor () | |
| virtual | ~HBondProcessor () |
| HBondProcessor (const HBondProcessor &hbp) | |
| virtual bool | finish () |
Finish computes all hbonds of the composite. | |
| virtual Processor::Result | operator() (Composite &composite) |
Public Attributes | |
| const float | MAX_LENGTH |
| const float | BOND_LENGTH_N_H |
| const float | BOND_LENGTH_C_O |
Protected Member Functions | |
| void | preComputeBonds_ (ResidueIterator &data) |
Protected Attributes | |
| Vector3 | upper_ |
| Vector3 | lower_ |
| vector< ResidueData > | residue_data_ |
the atom positions per residue | |
| std::vector< std::vector < Position > > | h_bond_pairs_ |
vector to store HBondpartners | |
Detailed Description
This processor computes all hydrogen bonds occuring between amino acids in the composite it is applied to. The computation of the bonds follows the criterion given in "Kabsch W & Sander C (1983). Dictionary of protein secondary structure: pattern recognition of hydrogen-bonded and geometrical features. Biopolymers, 22, 2577-2637".
Constructor & Destructor Documentation
| BALL::HBondProcessor::HBondProcessor | ( | ) |
Constructors and Descructor
| virtual BALL::HBondProcessor::~HBondProcessor | ( | ) | [virtual] |
| BALL::HBondProcessor::HBondProcessor | ( | const HBondProcessor & | hbp | ) |
Member Function Documentation
| virtual bool BALL::HBondProcessor::finish | ( | ) | [virtual] |
Finish computes all hbonds of the composite.
Processor-related methods
Reimplemented from BALL::UnaryProcessor< Composite >.
| const std::vector< std::vector<Position> >& BALL::HBondProcessor::getHBondPairs | ( | ) | const |
| const std::vector<ResidueData>& BALL::HBondProcessor::getResidueData | ( | ) | const |
| virtual Processor::Result BALL::HBondProcessor::operator() | ( | Composite & | ) | [virtual] |
operator ()
Reimplemented from BALL::UnaryProcessor< Composite >.
| void BALL::HBondProcessor::preComputeBonds_ | ( | ResidueIterator & | data | ) | [protected] |
Member Data Documentation
std::vector<std::vector<Position> > BALL::HBondProcessor::h_bond_pairs_ [protected] |
vector to store HBondpartners
Vector3 BALL::HBondProcessor::lower_ [protected] |
vector<ResidueData> BALL::HBondProcessor::residue_data_ [protected] |
the atom positions per residue
Vector3 BALL::HBondProcessor::upper_ [protected] |