sc_VDWShape man page

sc::VDWShape — The VDWShape class describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom.

Synopsis

#include <molshape.h>

Inherits sc::UnionShape.

Public Member Functions

VDWShape (const Ref< Molecule > &)
VDWShape (const Ref< KeyVal > &)
void initialize (const Ref< Molecule > &)

Additional Inherited Members

Detailed Description

The VDWShape class describes the surface of a molecule as the union of atom centered spheres, each the van der Waals radius of the atom.

Author

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Info

Fri Feb 16 2018 Version 2.3.1 MPQC