BALL::SurfaceProcessor Class Reference
[Molecular Surface Computation]
#include <BALL/STRUCTURE/surfaceProcessor.h>
Public Types | |
Enums | |
| enum | SurfaceType { SOLVENT_EXCLUDED_SURFACE, SOLVENT_ACCESSIBLE_SURFACE } |
Public Member Functions | |
Constructors and destructor. | |
| SurfaceProcessor () | |
| Default constructor. | |
Processor-related methods. | |
| virtual bool | start () |
| virtual bool | finish () |
| virtual Processor::Result | operator() (Atom &atom) |
Accessors. | |
| const Surface & | getSurface () const |
| Surface & | getSurface () |
| void | setProbeRadius (double radius) throw (Exception::OutOfRange) |
| double | getProbeRadius () const |
| void | setDensity (double density) |
| double | getDensity () const |
| std::vector< TSphere3< double > > & | getSpheres () |
| void | setType (SurfaceType type) |
| SurfaceType | getType () const |
| Get the surface type to be computed. | |
Protected Attributes | |
| double | radius_offset_ |
| double | vdw_factor_ |
| SurfaceType | surface_type_ |
| Surface | surface_ |
| std::vector< TSphere3< double > > | spheres_ |
| double | density_ |
| double | probe_radius_ |
Detailed Description
Definition at line 48 of file surfaceProcessor.h.
Member Enumeration Documentation
Definition at line 57 of file surfaceProcessor.h.
Constructor & Destructor Documentation
| BALL::SurfaceProcessor::SurfaceProcessor | ( | ) |
Default constructor.
Member Function Documentation
| virtual bool BALL::SurfaceProcessor::finish | ( | ) | [virtual] |
finish method
Reimplemented from BALL::UnaryProcessor< Atom >.
| double BALL::SurfaceProcessor::getDensity | ( | ) | const [inline] |
Definition at line 116 of file surfaceProcessor.h.
| double BALL::SurfaceProcessor::getProbeRadius | ( | ) | const [inline] |
Definition at line 110 of file surfaceProcessor.h.
Definition at line 119 of file surfaceProcessor.h.
| Surface& BALL::SurfaceProcessor::getSurface | ( | ) | [inline] |
Definition at line 94 of file surfaceProcessor.h.
| const Surface& BALL::SurfaceProcessor::getSurface | ( | ) | const [inline] |
Definition at line 91 of file surfaceProcessor.h.
| SurfaceType BALL::SurfaceProcessor::getType | ( | ) | const [inline] |
Get the surface type to be computed.
Definition at line 127 of file surfaceProcessor.h.
| virtual Processor::Result BALL::SurfaceProcessor::operator() | ( | Atom & | ) | [virtual] |
operator ()
Reimplemented from BALL::UnaryProcessor< Atom >.
| void BALL::SurfaceProcessor::setDensity | ( | double | density | ) | [inline] |
Definition at line 113 of file surfaceProcessor.h.
| void BALL::SurfaceProcessor::setProbeRadius | ( | double | radius | ) | throw (Exception::OutOfRange) [inline] |
Sets the radius of the used probe sphere
- Exceptions:
-
Exception::OutOfRange Specifying a radius <= 0 is illegal
Definition at line 101 of file surfaceProcessor.h.
| void BALL::SurfaceProcessor::setType | ( | SurfaceType | type | ) | [inline] |
Set the surface type to be computed. Default is SOLVENT_EXCLUDED_SURFACE.
Definition at line 124 of file surfaceProcessor.h.
| virtual bool BALL::SurfaceProcessor::start | ( | ) | [virtual] |
start method
Reimplemented from BALL::UnaryProcessor< Atom >.
Member Data Documentation
double BALL::SurfaceProcessor::density_ [protected] |
Definition at line 148 of file surfaceProcessor.h.
double BALL::SurfaceProcessor::probe_radius_ [protected] |
Definition at line 151 of file surfaceProcessor.h.
double BALL::SurfaceProcessor::radius_offset_ [protected] |
Definition at line 133 of file surfaceProcessor.h.
std::vector<TSphere3<double> > BALL::SurfaceProcessor::spheres_ [protected] |
Definition at line 145 of file surfaceProcessor.h.
Surface BALL::SurfaceProcessor::surface_ [protected] |
Definition at line 142 of file surfaceProcessor.h.
SurfaceType BALL::SurfaceProcessor::surface_type_ [protected] |
Definition at line 139 of file surfaceProcessor.h.
double BALL::SurfaceProcessor::vdw_factor_ [protected] |
Definition at line 136 of file surfaceProcessor.h.
