Main Page | Class Hierarchy | Class List | File List | Class Members | Related Pages

sc::ConnollyShape Class Reference

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

#include <molshape.h>

Inheritance diagram for sc::ConnollyShape:

Inheritance graph
[legend]
Collaboration diagram for sc::ConnollyShape:

Collaboration graph
[legend]
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

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 Sat Dec 18 15:14:28 2004 for MPQC 2.2.3 using the documentation package Doxygen 1.3.7-20040617.