result_types.h File Reference

#include <ankerl/unordered_dense.h>
#include <occ/cg/morphology_types.h>
#include <occ/core/dimer.h>
#include <occ/interaction/pairinteraction.h>
#include <optional>
#include <string>
#include <vector>

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Classes
struct	occ::cg::DimerSolventTerm
struct	occ::cg::EnergyTotal
struct	occ::cg::DimerResult
struct	occ::cg::FreeEnergySummary
	The free energy terms occ reports for each symmetry-unique molecule, at T = 298 K and P = 1 atm, in kJ/mol unless noted. More...
struct	occ::cg::MoleculeResult
struct	occ::cg::CrystalGrowthResult

Namespaces
namespace	occ
namespace	occ::cg
namespace	occ::cg::components

Typedefs
using	occ::cg::PairEnergies = std::vector<occ::interaction::CEEnergyComponents>
using	occ::cg::CGEnergyComponents = ankerl::unordered_dense::map<std::string, double>
using	occ::cg::CGEnergies = std::vector<CGEnergyComponents>
using	occ::cg::DimerResults = std::vector<DimerResult>

Variables
constexpr const char *	occ::cg::components::total = "Total"
constexpr const char *	occ::cg::components::crystal_total = "Crystal Total"
constexpr const char *	occ::cg::components::crystal_nn = "Crystal (redistributed)"
constexpr const char *	occ::cg::components::solvation_ab = "Solvation (A->B)"
constexpr const char *	occ::cg::components::solvation_ba = "Solvation (B->A)"
constexpr const char *	occ::cg::components::solvation_total = "Solvation Total"
constexpr const char *	occ::cg::components::coulomb = "Coulomb"
constexpr const char *	occ::cg::components::polarization = "Polarization"
constexpr const char *	occ::cg::components::dispersion = "Dispersion"
constexpr const char *	occ::cg::components::repulsion = "Repulsion"
constexpr const char *	occ::cg::components::exchange = "Exchange"
constexpr const char *	occ::cg::components::descriptor_prefix = "descriptor:"
	Descriptors are merged into the dimer's interaction map under this prefix so surface-level code can tell them apart from energies.