sc::ConnollyShape Class Reference

DiscreteConnollyShape and ConnollyShape should produce the same result. More...

#include <chemistry/molecule/molshape.h>

Inheritance diagram for sc::ConnollyShape:

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List of all members.

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())

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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.

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The documentation for this class was generated from the following file:

• src/lib/chemistry/molecule/molshape.h