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
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