occ::interaction::PairEnergy Struct Reference

#include <pair_energy.h>

Collaboration diagram for occ::interaction::PairEnergy:

Classes
struct	Monomer

Public Member Functions
	PairEnergy (const occ::io::OccInput &input)
CEEnergyComponents	compute ()

Public Attributes
Monomer	a
Monomer	b
CEParameterizedModel	model {occ::interaction::CE_B3LYP_631Gdp}
CEEnergyComponents	energy

Constructor & Destructor Documentation

PairEnergy()

occ::interaction::PairEnergy::PairEnergy

(

const occ::io::OccInput &

input

)

Member Function Documentation

compute()

CEEnergyComponents occ::interaction::PairEnergy::compute

(

)

Member Data Documentation

a

Monomer occ::interaction::PairEnergy::a

b

Monomer occ::interaction::PairEnergy::b

energy

CEEnergyComponents occ::interaction::PairEnergy::energy

model

CEParameterizedModel occ::interaction::PairEnergy::model {occ::interaction::CE_B3LYP_631Gdp}

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/interaction/pair_energy.h