solvent_surface.h File Reference

#include <occ/core/linear_algebra.h>
#include <occ/scrf/surfaces.h>
#include <occ/xtb/solvation_interface.h>

Include dependency graph for solvent_surface.h:

This graph shows which files directly or indirectly include this file:

Classes
struct	occ::cg::SolventSurface
struct	occ::cg::SMDSolventSurfaces

Namespaces
namespace	occ
namespace	occ::cg

Functions
SMDSolventSurfaces	occ::cg::from_scrf_surfaces (const occ::scrf::SolvationSurfaces &scrf_surfaces)
	Adapter from the unified occ::scrf::SolvationSurfaces per-element bundle (produced by both the xTB and HF/DFT pipelines after Phase 3) to the cg shape consumed by SolventSurfacePartitioner and the JSON writers.
SMDSolventSurfaces	occ::cg::from_xtb_surfaces (const occ::xtb::SolvationSurfaces &xtb_surfaces)
	Backwards-compatible alias.