surface.h File Reference

#include <occ/core/linear_algebra.h>

Include dependency graph for surface.h:

Classes
struct	occ::solvent::surface::Surface

Namespaces
namespace	occ
namespace	occ::solvent
	solvation models for correction of QM methods (implicit only for now)
namespace	occ::solvent::surface

Functions
Surface	occ::solvent::surface::solvent_surface (const Vec &radii, const IVec &atomic_numbers, const Mat3N &positions, double solvent_radius_angs=0.4)
IVec	occ::solvent::surface::nearest_atom_index (const Mat3N &atom_positions, const Mat3N &element_centers)