#include <BALL/STRUCTURE/reducedSurface.h>
Generic ReducedSurface Class.
Definition at line 195 of file reducedSurface.h.
◆ ReducedSurface() [1/3]
BALL::ReducedSurface::ReducedSurface |
( |
| ) |
|
Default constructor. All components are initialized to (T)0
or NULL
, respectivly.
◆ ReducedSurface() [2/3]
BALL::ReducedSurface::ReducedSurface |
( |
const ReducedSurface & |
reduced_surface, |
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|
bool |
= true |
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) |
| |
Copy constructor.
- Parameters
-
reduced_surface | the ReducedSurface object to be copied |
bool | ignored - just for interface consistency |
◆ ReducedSurface() [3/3]
BALL::ReducedSurface::ReducedSurface |
( |
const std::vector< TSphere3< double > > & |
spheres, |
|
|
const double & |
probe_radius |
|
) |
| |
Detailed constructor. Create a new ReducedSurface object from a list of spheres.
◆ ~ReducedSurface()
virtual BALL::ReducedSurface::~ReducedSurface |
( |
| ) |
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virtual |
◆ clean()
void BALL::ReducedSurface::clean |
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| ) |
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◆ clear()
void BALL::ReducedSurface::clear |
( |
| ) |
|
Delete all vertices, edges and faces.
◆ compute()
void BALL::ReducedSurface::compute |
( |
| ) |
|
Compute the reduced surface.
- Exceptions
-
◆ deleteSimilarFaces()
void BALL::ReducedSurface::deleteSimilarFaces |
( |
RSFace * |
face1, |
|
|
RSFace * |
face2 |
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) |
| |
Delete a pair of similar faces.
- Parameters
-
face1 | a pointer to the first face |
face2 | a pointer to the second face |
◆ getAngle()
Get the angle between two RSFaces.
- Parameters
-
face1 | a pointer to the first face |
face2 | a pointer to the second face |
vertex1 | a pointer to the first vertex to roll over |
vertex2 | a pointer to the second vertex to roll over |
angle | the computed angle |
check | you kan ask to check whether the angle can be computed |
◆ getBoundingBox()
Return the bounding box of the centers of the atoms of the molecule
- Returns
- TSimpleBox3<double> the bounding box
◆ getEdge()
Return the i'th rsedge.
- Parameters
-
i | the index of the rsedge that should be given back |
- Returns
- RSEdge, the i'th rsedge
- Exceptions
-
◆ getFace()
Return the i'th rsface.
- Parameters
-
i | the index of the rsface that should be given back |
- Returns
- RSFace, the i'th rsface
- Exceptions
-
◆ getMaximalRadius()
double BALL::ReducedSurface::getMaximalRadius |
( |
| ) |
const |
Return the maximal radius of te atoms of te molecule
- Returns
- double the maximal radius
◆ getProbeRadius()
double BALL::ReducedSurface::getProbeRadius |
( |
| ) |
const |
Return the probe radius.
- Returns
- double the radius of the used probe sphere
◆ getSphere()
Return the i'th sphere.
- Parameters
-
i | the index of the sphere that should be given back |
- Returns
- TSphere3<double>, the i'th sphere
- Exceptions
-
◆ getVertex()
Return the i'th rsvertex.
- Parameters
-
i | the index of the rsvertex that should be given back |
- Returns
- RSVertex, the i'th rsvertex
- Exceptions
-
◆ insert() [1/3]
void BALL::ReducedSurface::insert |
( |
RSEdge * |
rsedge | ) |
|
Insert a new RSEdge.
- Parameters
-
rsedge | a pointer to the RSEdge to insert |
◆ insert() [2/3]
void BALL::ReducedSurface::insert |
( |
RSFace * |
rsface | ) |
|
Insert a new RSFace.
- Parameters
-
rsface | a pointer to the RSFace to insert |
◆ insert() [3/3]
void BALL::ReducedSurface::insert |
( |
RSVertex * |
rsvertex | ) |
|
◆ numberOfAtoms()
Size BALL::ReducedSurface::numberOfAtoms |
( |
| ) |
const |
Return the number of atoms.
- Returns
- Size the number of atoms
◆ numberOfEdges()
Size BALL::ReducedSurface::numberOfEdges |
( |
| ) |
const |
Return the number of rsedges.
- Returns
- Size the number of rsedges
◆ numberOfFaces()
Size BALL::ReducedSurface::numberOfFaces |
( |
| ) |
const |
Return the number of rsfaces.
- Returns
- Size the number of rsfaces
◆ numberOfVertices()
Size BALL::ReducedSurface::numberOfVertices |
( |
| ) |
const |
Return the number of rsvertices.
- Returns
- Size the number of rsvertices
◆ operator=()
void BALL::ReducedSurface::operator= |
( |
const ReducedSurface & |
reduced_surface | ) |
|
◆ set()
void BALL::ReducedSurface::set |
( |
const ReducedSurface & |
reduced_surface | ) |
|
◆ RSComputer
◆ SESComputer
◆ SESSingularityCleaner
◆ SESTriangulator
◆ SolventAccessibleSurface
◆ SolventExcludedSurface
◆ TriangulatedSAS
◆ TriangulatedSES
◆ atom_
◆ bounding_box_
◆ edges_
std::vector< RSEdge* > BALL::ReducedSurface::edges_ |
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protected |
◆ faces_
std::vector< RSFace* > BALL::ReducedSurface::faces_ |
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protected |
◆ number_of_atoms_
Size BALL::ReducedSurface::number_of_atoms_ |
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protected |
◆ number_of_edges_
Size BALL::ReducedSurface::number_of_edges_ |
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protected |
◆ number_of_faces_
Size BALL::ReducedSurface::number_of_faces_ |
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protected |
◆ number_of_vertices_
Size BALL::ReducedSurface::number_of_vertices_ |
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protected |
◆ probe_radius_
double BALL::ReducedSurface::probe_radius_ |
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protected |
◆ r_max_
double BALL::ReducedSurface::r_max_ |
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protected |
◆ vertices_
std::vector< RSVertex* > BALL::ReducedSurface::vertices_ |
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protected |