sc_ConnollyShape3
Discreteconnollyshape and connollyshape should produce the same result.
Usage
#include <molshape.h>
Inherits sc::Shape.
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())
Additional Inherited Members
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.
Member Function Documentation
void sc::ConnollyShape::boundingbox (double valuemin, double valuemax, SCVector3 & p1, SCVector3 & p2) [virtual]
Implements sc::Volume.
double sc::ConnollyShape::distance_to_surface (const SCVector3 & r, SCVector3 * grad = 0) const [virtual]
Implements sc::Shape.
Releases
6 releases since Debian 3.1 (Sarge); the text changed 5 times.