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Man Pages


Manual Reference Pages  -  SC_CONNOLLYSHAPE (3)

NAME

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

CONTENTS

Synopsis

SYNOPSIS

#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.

Author

Generated automatically by Doxygen for MPQC from the source code.

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Version 2.3.1 SC::CONNOLLYSHAPE (3) Sun Apr 3 2016

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