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sc::ConnollyShape - DiscreteConnollyShape and ConnollyShape should produce the same result.

Author

       Generated automatically by Doxygen for MPQC from the source code.

Version 2.3.1                                    Sun Oct 4 2020                             sc::ConnollyShape(3)

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.

Name

       sc::ConnollyShape - DiscreteConnollyShape and ConnollyShape should produce the same result.

Synopsis

       #include <molshape.h>

       Inherits sc::Shape.

   PublicMemberFunctionsConnollyShape (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)

   StaticPublicMemberFunctions
       static void print_counts (std::ostream &=ExEnv::out0())

   AdditionalInheritedMembers

See Also