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IMP Reference Guide  2.5.0
The Integrative Modeling Platform
IMP::saxs::SolventAccessibleSurface Class Reference

#include <IMP/saxs/SolventAccessibleSurface.h>

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.

Public Member Functions

Vector< double > get_solvent_accessibility (const core::XYZRs &points, double probe_radius=1.8, double density=5.0)
 estimate surface accessibility of each atom. More...
 

Member Function Documentation

Vector<double> IMP::saxs::SolventAccessibleSurface::get_solvent_accessibility ( const core::XYZRs points,
double  probe_radius = 1.8,
double  density = 5.0 
)

estimate surface accessibility of each atom.

Parameters
[in]pointsA set of points for which surface accessibility 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 accessibility, where 0 means buried and 1 means fully accessible to the water

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