espressopp.interaction.ReactionFieldGeneralized¶
This class provides methods to compute forces and energies of the generalized reaction field.
where P is a prefactor, Q is the product of the charges of the two particles, d is their distance from each other, and \(r_c\) the cutoff-radius.
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espressopp.interaction.
ReactionFieldGeneralized
(prefactor, kappa, epsilon1, epsilon2, cutoff, shift)¶ Defines a ReactionFieldGeneralized potential.
Parameters: - prefactor (real) – (default: 1.0) prefactor
- kappa (real) – (default: 0.0) kappa parameter
- epsilon1 (real) – (default: 1.0) epsilon1 parameter
- epsilon2 (real) – (default: 80.0) epsilon2 parameter
- cutoff (real or "infinity") – (default: infinity) cutoff
- shift (real or "auto") – (default: “auto”) shift
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espressopp.interaction.
VerletListReactionFieldGeneralized
(vl)¶ Defines a verletlist-based interaction using a ReactionFieldGeneralized potential.
Parameters: vl (shared_ptr<VerletList>) – Verletlist object
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espressopp.interaction.VerletListReactionFieldGeneralized.
getPotential
(type1, type2)¶ Gets the ReactionFieldGeneralized interaction potential for interacting particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
Return type: shared_ptr<ReactionFieldGeneralized>
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espressopp.interaction.VerletListReactionFieldGeneralized.
setPotential
(type1, type2, potential)¶ Sets the ReactionFieldGeneralized interaction potential for interacting particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object
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espressopp.interaction.
VerletListAdressReactionFieldGeneralized
(vl, fixedtupleList)¶ Defines a verletlist-based AdResS interaction using a ReactionFieldGeneralized potential for the AT and a tabulated potential for the CG interaction.
Parameters: - vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
- fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
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espressopp.interaction.VerletListAdressReactionFieldGeneralized.
setPotentialAT
(type1, type2, potential)¶ Sets the ReactionFieldGeneralized interaction potential for interacting AT particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object
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espressopp.interaction.VerletListAdressReactionFieldGeneralized.
setPotentialCG
(type1, type2, potential)¶ Sets the Tabulated interaction potential for interacting CG particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<Tabulated>) – tabulated interaction potential object
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espressopp.interaction.
VerletListAdressATReactionFieldGeneralized
(vl, fixedtupleList)¶ Defines only the AT part of a verletlist-based AdResS interaction using a ReactionFieldGeneralized potential for the AT interaction.
Parameters: - vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
- fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
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espressopp.interaction.VerletListAdressATReactionFieldGeneralized.
setPotential
(type1, type2, potential)¶ Sets the AT potential in VerletListAdressATReactionFieldGeneralized interaction for interacting AT particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object
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espressopp.interaction.VerletListAdressATReactionFieldGeneralized.
getPotential
(type1, type2)¶ Gets the AT potential in VerletListAdressATReactionFieldGeneralized interaction for interacting AT particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
Return type: shared_ptr<ReactionFieldGeneralized>
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espressopp.interaction.
VerletListHadressReactionFieldGeneralized
(vl, fixedtupleList)¶ Defines a verletlist-based H-AdResS interaction using a ReactionFieldGeneralized potential for the AT and a tabulated potential for the CG interaction.
Parameters: - vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
- fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
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espressopp.interaction.VerletListHadressReactionFieldGeneralized.
setPotentialAT
(type1, type2, potential)¶ Sets the ReactionFieldGeneralized interaction potential for interacting AT particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object
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espressopp.interaction.VerletListHadressReactionFieldGeneralized.
setPotentialCG
(type1, type2, potential)¶ Sets the Tabulated interaction potential for interacting CG particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<Tabulated>) – tabulated interaction potential object
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espressopp.interaction.
VerletListHadressATReactionFieldGeneralized
(vl, fixedtupleList)¶ Defines only the AT part of a verletlist-based H-AdResS interaction using a ReactionFieldGeneralized potential for the AT interaction.
Parameters: - vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
- fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
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espressopp.interaction.VerletListHadressATReactionFieldGeneralized.
setPotential
(type1, type2, potential)¶ Sets the AT potential in VerletListHadressATReactionFieldGeneralized interaction for interacting particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object
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espressopp.interaction.VerletListHadressATReactionFieldGeneralized.
getPotential
(type1, type2)¶ Gets the AT potential in VerletListHadressATReactionFieldGeneralized interaction for interacting particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
Return type: shared_ptr<ReactionFieldGeneralized>
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espressopp.interaction.
CellListReactionFieldGeneralized
(stor)¶ Defines a CellList-based interaction using a ReactionFieldGeneralized potential.
Parameters: stor (shared_ptr <storage::Storage>) – storage object
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espressopp.interaction.CellListReactionFieldGeneralized.
setPotential
(type1, type2, potential)¶ Sets the ReactionFieldGeneralized interaction potential for interacting particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<ReactionFieldGeneralized>) – ReactionFieldGeneralized potential object
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class
espressopp.interaction.ReactionFieldGeneralized.
ReactionFieldGeneralized
¶ The ReactionFieldGeneralized potential.