sc::ConnollyShape(3)

🦋 sc::ConnollyShape(3) — the MPQC manual page, bestie 🦋

💖 NAME 💖

sc::ConnollyShape — okay so the whole vibe is: DiscreteConnollyShape and ConnollyShape should produce the same result. No cap. 💅

✨ SYNOPSIS ✨

#include <molshape.h>

Inherits sc::Shape — literally part of the shape family tree, periodt. 🫶

🌸 Public Member Functions 🌸

• ConnollyShape (const Ref< KeyVal > &) — constructor bestie, takes a Ref< KeyVal > reference.
• void initialize (const Ref< Molecule > &, double probe_radius) — sets it up from a Molecule ref plus a probe_radius double. 🧚
• void clear () — wipes it clean.
• double distance_to_surface (const SCVector3 &r, SCVector3 *grad=0) const — returns the distance to the surface as a double; takes an SCVector3 ref and an optional SCVector3 * grad pointer that defaults to 0.
• void boundingbox (double valuemin, double valuemax, SCVector3 &p1, SCVector3 &p2) — computes the bounding box using valuemin, valuemax, and the SCVector3 refs p1 and p2.

🌟 Static Public Member Functions 🌟

• static void print_counts (std::ostream &=ExEnv::out0()) — prints counts to an std::ostream that defaults to ExEnv::out0().

🌈 Additional Inherited Members 🌈

Yeah bestie, there are additional inherited members too — the page says so, even if it doesn’t list them out here. 👑

💅 Detailed Description 💅

DiscreteConnollyShape and ConnollyShape should produce the same result. Fr fr.

The discrete version is a shape union of discrete subshapes and is slower. Lowkey important. These classes describe the solvent accessible surface of a molecule. Iconic surface behavior, no cap. 🎀

🎀 Author 🎀

Generated automatically by Doxygen for MPQC from the source code.

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And that’s the teaaa: this iconic page is from MPQC version 2.3.1, dated Sun Oct 4 2020. Slay, bye bestie! 💖✨🦋