#include <BALL/common.h>#include <BALL/DATATYPE/options.h>#include <BALL/MATHS/surface.h>#include <BALL/MATHS/vector3.h>Go to the source code of this file.
Classes | |
| class | BALL::NumericalSAS |
| struct | BALL::NumericalSAS::Option |
| struct | BALL::NumericalSAS::Default |
Namespaces | |
| namespace | BALL |
Functions | |
Fast Numerical Calculation of Solvent Accessible Surface Area. | |
These functions are loosely based on the algorithm by Eisenhaber, Lijnzaad, Argos, Sander, and Scharf ("The Double Cubic Lattice Method: Efficient Approaches to numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies", J. Comput. Chem. (1995), 15 , 273-284) and Eisenhaber and Argos ("Improved Strategy in Analytic Surface Calculation for Molecular Systems: Handling of Singularities and Computational Efficiency" J. Comput. Chem. (1993), 14 , 1272-1280). | |
| BALL_EXPORT BALL_DEPRECATED float | BALL::calculateSASArea (const AtomContainer &fragment, float probe_radius=1.5, Size number_of_dots=400) |
| BALL_EXPORT BALL_DEPRECATED float | BALL::calculateSASVolume (const AtomContainer &fragment, float probe_radius=1.5, Size number_of_dots=400) |
| BALL_EXPORT BALL_DEPRECATED float | BALL::calculateSASAtomAreas (const AtomContainer &fragment, HashMap< const Atom *, float > &atom_areas, float probe_radius=1.5, Size number_of_dots=400) |
| BALL_EXPORT BALL_DEPRECATED float | BALL::calculateSASPoints (const AtomContainer &fragment, Surface &surface_points, float probe_radius=1.5, Size number_of_dots=400) |
| BALL_EXPORT BALL_DEPRECATED float | BALL::calculateSASAtomPoints (const AtomContainer &fragment, std::vector< std::pair< Vector3, Surface > > &atom_surfaces, float probe_radius=1.5, Size number_of_dots=400) |