dimer_interaction.h File Reference

#include <occ/core/linear_algebra.h>
#include <occ/dma/mult.h>
#include <occ/mults/force_field_params.h>
#include <occ/mults/multipole_interactions.h>
#include <utility>
#include <vector>

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Classes
struct	occ::mults::MoleculeMultipoles
	One molecule's oriented (lab-frame) DMA sites, ready for a dimer interaction. More...
struct	occ::mults::DimerInteractionEnergy
	Components of a classical dimer interaction energy (DMA-multipole electrostatics + exp-6 repulsion/dispersion), all in kJ/mol. More...
struct	occ::mults::ShortRangeModel
	A selectable short-range (repulsion-dispersion) parameter set. More...

Namespaces
namespace	occ
namespace	occ::mults

Functions
DimerInteractionEnergy	occ::mults::dimer_interaction_energy (const MoleculeMultipoles &a, const MoleculeMultipoles &b, const ForceFieldParams &ff, const MultipoleInteractions::Config &elec_config={})
	Classical interaction energy between two molecules from their distributed multipoles plus an element-based exp-6 (Buckingham/Williams) short-range term.
ForceFieldParams	occ::mults::williams_de_force_field ()
	Build a ForceFieldParams loaded with the built-in element-based Williams DE Buckingham parameters (H, C, N, O).
ForceFieldParams	occ::mults::fit_force_field ()
	Build a ForceFieldParams for the FIT (Williams/Cox) typed exp-6 set: typed pair parameters (with the H_F1/H_F2 split) plus the element-based Williams DE table as a fallback for any atom whose type is unparameterised.
ForceFieldParams	occ::mults::williams_typed_force_field ()
	Build a ForceFieldParams for the W99 (Williams 1999) typed exp-6 set, with the element-based Williams DE table as a fallback.
const std::vector< ShortRangeModel > &	occ::mults::short_range_model_registry ()
	Every selectable short-range parameter set.
std::vector< std::string >	occ::mults::short_range_model_names ()
	Canonical names and aliases, for CLI validation.
const ShortRangeModel &	occ::mults::short_range_model_from_string (const std::string &name)
	Resolve an exact name or alias.
const ShortRangeModel &	occ::mults::short_range_model_for_model_name (const std::string &model_name)
	Resolve by substring, for compound model names like "dma-fit" or "williams-99".
ForceFieldParams	occ::mults::make_force_field (const ShortRangeModel &model)
	Build the ForceFieldParams for a registry entry.
std::vector< std::pair< int, int > >	occ::mults::missing_exp6_pairs (const std::vector< int > &elements, const ForceFieldParams &ff)
	Among the given element atomic numbers, the unique pairs (Zmin, Zmax) that ff has no exp-6 parameters for.