| sc::ConnollyShape(3) | MPQC | sc::ConnollyShape(3) |
sc::ConnollyShape - DiscreteConnollyShape and ConnollyShape should produce the same result.
#include <molshape.h>
Inherits sc::Shape.
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 void print_counts (std::ostream
&=ExEnv::out0())
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.
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| Sun Oct 4 2020 | Version 2.3.1 |