sc::ConnollyShape Class Reference

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

#include <molshape.h>

Inheritance diagram for sc::ConnollyShape:

sc::Shape sc::Volume sc::Function sc::SavableState sc::Compute sc::DescribedClass sc::RefCount sc::Identity 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())

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.


The documentation for this class was generated from the following file:
Generated at Mon Dec 3 23:23:48 2007 for MPQC 2.3.1 using the documentation package Doxygen 1.5.2.