sc::connollyshape(3)
NAME
sc::ConnollyShape - DiscreteConnollyShape and ConnollyShape should
produce the same result.
SYNOPSIS
#include <molshape.h> Inherits sc::Shape. Public Member Functions ConnollyShape (const Ref< KeyVal > &) void initialize (const Ref< Molecule > &, double probe_radius) void clear () double distance_to_surface (const SCVector3 &r, SCVector3 *grad=0) const void boundingbox (double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2) Static Public Member Functions static void print_counts (std::ostream &=ExEnv::out0())
Detailed Description
DiscreteConnollyShape and ConnollyShape should produce the same result.
The discrete version is a shape union of discrete subshapes and is
slower. These classes describe the solvent accessible surface of a
molecule.
Author
- Generated automatically by Doxygen for MPQC from the source code.