BALL::HBondProcessor Class Reference
[Miscellaneous]
This
processor computes all hydrogen bonds occuring between amino
acids in the composite it is applied to. More...
#include <HBondProcessor.h>
Inheritance diagram for BALL::HBondProcessor:
[legend]
Public Member Functions |
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const std::vector< std::vector < Position > > & |
getHBondPairs () const |
| const std::vector< ResidueData > & | getResidueData () const |
| HBondProcessor () | |
| Constructors and
Descructor. |
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| HBondProcessor (const HBondProcessor &hbp) | |
| virtual bool | finish () |
| Processor-related methods. |
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| virtual Processor::Result | operator() (Composite &composite) |
| operator () |
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Public Attributes |
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| const float | MAX_LENGTH |
| const float | BOND_LENGTH_N_H |
| const float | BOND_LENGTH_C_O |
Protected Member Functions |
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| void | preComputeBonds_ (ResidueIterator &data) |
Protected Attributes |
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| Vector3 | upper_ |
| Vector3 | lower_ |
| vector< ResidueData > | residue_data_ |
| the atom positions per
residue |
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std::vector< std::vector < Position > > |
h_bond_pairs_ |
| vector to store
HBondpartners |
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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".
Member Function Documentation
| virtual bool BALL::HBondProcessor::finish | ( | ) | [virtual] |
Processor-related methods.
Finish computes all hbonds of the composite.
Reimplemented from BALL::UnaryProcessor< Composite >.
