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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