MPQC
2.3.1
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DiscreteConnollyShape and ConnollyShape should produce the same result. More...
#include <molshape.h>
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()) |
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.