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sc::ConnollyShape Class Reference

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

#include <molshape.h>

Inheritance diagram for sc::ConnollyShape:

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Collaboration diagram for sc::ConnollyShape:

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List of all members.

Public Methods

 ConnollyShape (const Ref< KeyVal > &)
 ~ConnollyShape ()
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 Methods

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 Fri Jan 10 08:14:35 2003 for MPQC 2.1.3 using the documentation package Doxygen 1.2.14.