BALL::BindingPocketProcessor Class Reference
[Miscellaneous]
This
processor searches for binding pockets in a given atom
container. More...
#include <bindingPocketProcessor.h>
Inheritance diagram for BALL::BindingPocketProcessor:
[legend]
Classes |
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| struct | Default |
| Defaults.
More... |
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| struct | Option |
| Options.
More... |
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Public Member Functions |
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| BindingPocketProcessor () | |
| standard constructor |
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| BindingPocketProcessor (Options &new_options) | |
| constructor with options |
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| BindingPocketProcessor (const BindingPocketProcessor &pp) | |
| copy constructor |
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| virtual | ~BindingPocketProcessor () |
| destructor |
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| const BindingPocketProcessor & | operator= (const BindingPocketProcessor &pp) |
| assignment operator |
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| virtual bool | finish () |
| Finish . |
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| virtual Processor::Result | operator() (Composite &composite) |
| operator () |
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const vector< std::pair < Vector3, double > > & |
getActiveSitePoints () const |
| Returns the position and burial
counts of the calculated actice site points. |
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const vector< vector < std::pair< Vector3, double > > > & |
getLayers () const |
| Returns a vector of vectors, each
containing one layer with position and probe weight of its
spheres. |
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Public Attributes |
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| Options | options |
| options for BALLPass |
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Friends |
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| std::ostream & | operator<< (std::ostream &os, const BindingPocketProcessor::Sphere_ &sp) |
| output operator for
Sphere |
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Detailed Description
This processor searches for binding pockets in a given atom container.The pockets are detected with the PASS method (Fast Feature Selection Using Fractal Dimension (2000) Caetano Traina, Jr., Agma Traina, et al)
