occ::cg Namespace Reference

Namespaces
namespace	components

Classes
struct	ContributionPair
struct	CornerMorphology
	A symmetry-unique corner type of the particle shape. More...
struct	CrystalGrowthResult
struct	DimerResult
struct	DimerSolventTerm
struct	EdgeMorphology
	A symmetry-unique edge type of the particle shape. More...
struct	EnergyTotal
struct	FacetMorphology
	A facet of the (Wulff or user) particle shape. More...
class	InteractionMapper
struct	MoleculeResult
struct	MorphologyResult
	Particle size/shape-dependent (surface + edge + corner) energies. More...
struct	NeighborAtoms
struct	NeighborContribution
struct	ParticleSample
	Broken-bond excess energy of a finite particle at one size, decomposed by inclusion-exclusion so e_excess == e_surface + e_edge + e_corner exactly. More...
class	SMDCalculator
struct	SMDSettings
struct	SMDSolventSurfaces
class	SolvationContribution
struct	SolventSurface
class	SolventSurfacePartitioner

Typedefs
using	Crystal = occ::crystal::Crystal
using	CrystalDimers = occ::crystal::CrystalDimers
using	DimerMappingTable = occ::crystal::DimerMappingTable
using	DimerIndex = occ::crystal::DimerIndex
using	DimerIndexHash = occ::crystal::DimerIndexHash
using	Molecule = occ::core::Molecule
using	Dimer = occ::core::Dimer
using	PairEnergies = std::vector< occ::interaction::CEEnergyComponents >
using	CGEnergyComponents = ankerl::unordered_dense::map< std::string, double >
using	CGEnergies = std::vector< CGEnergyComponents >
using	DimerResults = std::vector< DimerResult >

Enumerations
enum class	PartitionScheme { NearestAtom , NearestAtomDnorm , ElectronDensity }

Functions
	NLOHMANN_DEFINE_TYPE_NON_INTRUSIVE (SolventSurface, positions, energies, areas)
	NLOHMANN_DEFINE_TYPE_NON_INTRUSIVE (SMDSolventSurfaces, coulomb, cds, electronic_energies, total_solvation_energy, electronic_contribution, gas_phase_contribution, free_energy_correction)
void	exchange_matching_forward_reverse_pairs (const crystal::CrystalDimers::MoleculeNeighbors &neighbors, std::vector< SolvationContribution > &energy_contribution)
SMDSolventSurfaces	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	from_xtb_surfaces (const occ::xtb::SolvationSurfaces &xtb_surfaces)
	Backwards-compatible alias.
void	to_json (nlohmann::json &, const MorphologyResult &)

Typedef Documentation

CGEnergies

using occ::cg::CGEnergies = typedef std::vector<CGEnergyComponents>

CGEnergyComponents

using occ::cg::CGEnergyComponents = typedef ankerl::unordered_dense::map<std::string, double>

Crystal

using occ::cg::Crystal = typedef occ::crystal::Crystal

CrystalDimers

using occ::cg::CrystalDimers = typedef occ::crystal::CrystalDimers

Dimer

using occ::cg::Dimer = typedef occ::core::Dimer

DimerIndex

using occ::cg::DimerIndex = typedef occ::crystal::DimerIndex

DimerIndexHash

using occ::cg::DimerIndexHash = typedef occ::crystal::DimerIndexHash

DimerMappingTable

using occ::cg::DimerMappingTable = typedef occ::crystal::DimerMappingTable

DimerResults

using occ::cg::DimerResults = typedef std::vector<DimerResult>

Molecule

using occ::cg::Molecule = typedef occ::core::Molecule

PairEnergies

using occ::cg::PairEnergies = typedef std::vector<occ::interaction::CEEnergyComponents>

Enumeration Type Documentation

PartitionScheme

enum class occ::cg::PartitionScheme

strong

Enumerator
NearestAtom
NearestAtomDnorm
ElectronDensity

Function Documentation

exchange_matching_forward_reverse_pairs()

void occ::cg::exchange_matching_forward_reverse_pairs	(	const crystal::CrystalDimers::MoleculeNeighbors &	neighbors,
		std::vector< SolvationContribution > &	energy_contribution
	)

from_scrf_surfaces()

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.

Behaviour: • scrf::SolvationSurface.energies carries the full per-element ES contribution ½ σ_i · φ_total_i — identical algebraically to the legacy nuc_i + elec_i + pol_i per-element decomposition — so it flows straight into coulomb.energies and electronic_energies stays zero. The cg partitioner sums coulomb.energies(i) + electronic_energies(i) per element anyway, see distance_partition.cpp:108. • CPCM-X has no CDS branch (scrf_surfaces.cds == std::nullopt); the returned cds surface comes out empty. • total_solvation_energy is set to scrf_surfaces.total_energy(); the remaining DFT-flavoured fields (electronic_contribution, gas_phase_contribution, free_energy_correction) stay at their default zero — the DFT caller fills them in via SMDCalculator::calculate_free_energy_components.

from_xtb_surfaces()

SMDSolventSurfaces occ::cg::from_xtb_surfaces ( const occ::xtb::SolvationSurfaces &  xtb_surfaces )

inline

Backwards-compatible alias.

occ::xtb::SolvationSurfaces is a type alias for occ::scrf::SolvationSurfaces (Phase 2), so this just forwards.

NLOHMANN_DEFINE_TYPE_NON_INTRUSIVE() [1/2]

occ::cg::NLOHMANN_DEFINE_TYPE_NON_INTRUSIVE	(	SMDSolventSurfaces	,
		coulomb	,
		cds	,
		electronic_energies	,
		total_solvation_energy	,
		electronic_contribution	,
		gas_phase_contribution	,
		free_energy_correction
	)

NLOHMANN_DEFINE_TYPE_NON_INTRUSIVE() [2/2]

occ::cg::NLOHMANN_DEFINE_TYPE_NON_INTRUSIVE	(	SolventSurface	,
		positions	,
		energies	,
		areas
	)

to_json()

void occ::cg::to_json	(	nlohmann::json &	,
		const MorphologyResult &
	)