IMP Reference Guide
2.14.0
The Integrative Modeling Platform
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#include <IMP/saxs/SolventAccessibleSurface.h>
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... | |
Vector<double> IMP::saxs::SolventAccessibleSurface::get_solvent_accessibility | ( | const core::XYZRs & | points, |
double | probe_radius = 1.8 , |
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double | density = 5.0 |
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) |
estimate surface accessibility of each atom.
[in] | points | A set of points for which surface accessibility is computed. Each point should have an XYZ coordinate and a radius. |
[in] | probe_radius | Radius of the probe to roll over points. |
[in] | density | Sampling density per A^2 for area estimation |