IMP  2.0.1
The Integrative Modeling Platform
IMP::saxs::SolventAccessibleSurface Class Reference

#include <IMP/saxs/SolventAccessibleSurface.h>

Public Member Functions

IMP::Floats get_solvent_accessibility (const core::XYZRs &points, float probe_radius=1.8, float density=5.0)
 estimate surface accessability of each atom. More...
 

Detailed Description

Class for estimation of accessible surface area. The probe (sampled with dots) is rolled over the atoms. The area is estimated by the number of dots that do not collide with atoms. Note, this is a rough estimate of the area (enough for SAXS).

Definition at line 22 of file SolventAccessibleSurface.h.

Member Function Documentation

IMP::Floats IMP::saxs::SolventAccessibleSurface::get_solvent_accessibility ( const core::XYZRs &  points,
float  probe_radius = 1.8,
float  density = 5.0 
)
Parameters
[in]pointsA set of points for which surface accessability is computed. Each point should have an XYZ coordinate and a radius.
[in]probe_radiusRadius of the probe to roll over points.
[in]densitySampling density per A^2 for area estimation
Returns
a value between 0 to 1, for surface accessability, where 0 means buried and 1 means fully accessible to the water

The documentation for this class was generated from the following file: