occ::scrf::SolvationSurface Struct Reference

Per-element solvation surface data — the unified Phase-3 shape consumed by occ::cg energy decomposition and Phase-7D-style per-element reporting. More...

#include <surfaces.h>

Public Member Functions
size_t	size () const
double	total_energy () const
double	total_area () const

Public Attributes
Mat3N	positions
Vec	areas
IVec	atom_index
Vec	energies

Detailed Description

Per-element solvation surface data — the unified Phase-3 shape consumed by occ::cg energy decomposition and Phase-7D-style per-element reporting.

All quantities are in atomic units: positions in Bohr, areas in Bohr², energies in Hartree. atom_index(i) is the atomic index this element was generated on (0-based, < num_atoms).

energies(i) is the per-element contribution to whatever branch this surface represents: • Coulomb (ES) branch: energies(i) = ½ σ_i · φ_i (sums to ½ q·V_solv) • CDS branch: energies(i) = (σ_atom + γ_macro)·A_i / scale

Member Function Documentation

size()

size_t occ::scrf::SolvationSurface::size ( ) const

inline

total_area()

double occ::scrf::SolvationSurface::total_area ( ) const

inline

total_energy()

double occ::scrf::SolvationSurface::total_energy ( ) const

inline

Member Data Documentation

areas

Vec occ::scrf::SolvationSurface::areas

atom_index

IVec occ::scrf::SolvationSurface::atom_index

energies

Vec occ::scrf::SolvationSurface::energies

positions

Mat3N occ::scrf::SolvationSurface::positions

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/scrf/surfaces.h