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())

Additional Inherited Members

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.

Member Function Documentation

void sc::ConnollyShape::boundingbox (double valuemin, double valuemax, SCVector3 & p1, SCVector3 & p2) [virtual]

Implements sc::Volume.

double sc::ConnollyShape::distance_to_surface (const SCVector3 & r, SCVector3 * grad = 0) const [virtual]

Implements sc::Shape.

Author

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