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

Include dependency graph for solvation_data.h:

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

Classes
struct	occ::cg::SurfaceField
	A named per-element quantity defined on one cavity. More...

struct	occ::cg::CavitySurface
	One cavity's worth of per-element solvation data. More...

struct	occ::cg::SolvationData
	Every cavity a solvation model produced for one molecule, plus the scalar bookkeeping cg reports. More...

Namespaces
namespace	occ

namespace	occ::cg

Functions
CavitySurface *	occ::cg::coulomb_cavity (SolvationData &)
	Convenience accessors for the two SMD/CPCM-X cavities.

const CavitySurface *	occ::cg::coulomb_cavity (const SolvationData &)

CavitySurface *	occ::cg::cds_cavity (SolvationData &)

const CavitySurface *	occ::cg::cds_cavity (const SolvationData &)

CavitySurface &	occ::cg::add_cavity (SolvationData &, const std::string &name, const Mat3N &positions, const Vec &areas, const Vec &energies)
	Add a named cavity with a single energy channel of the same name.

SolvationData	occ::cg::from_scrf_surfaces (const occ::scrf::SolvationSurfaces &)
	Build from the unified `occ::scrf::SolvationSurfaces` bundle produced by the HF/DFT and xTB pipelines.

SolvationData	occ::cg::from_xtb_surfaces (const occ::xtb::SolvationSurfaces &surfaces)

Classes

Namespaces

Functions