espressopp.interaction.Harmonic¶
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espressopp.interaction.
Harmonic
(K, r0, cutoff, shift)¶ Defines a Harmonic potential.
Parameters: - K (real) – (default: 1.0)
- r0 (real) – (default: 0.0)
- cutoff (real) – (default: infinity)
- shift (real) – (default: 0.0)
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espressopp.interaction.
FixedPairListHarmonic
(system, vl, potential)¶ Defines a FixedPairList-based interaction using a Harmonic potential.
Parameters: - system (shared_ptr<System>) – system object
- vl (shared_ptr<FixedPairList>) – FixedPairList object
- potential (shared_ptr<Harmonic>) – Harmonic potential object
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espressopp.interaction.FixedPairListHarmonic.
getFixedPairList
()¶ Gets the FixedPairList.
Return type: shared_ptr<FixedPairList>
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espressopp.interaction.FixedPairListHarmonic.
setFixedPairList
(fixedpairlist)¶ Sets the FixedPairList.
Parameters: fixedpairlist (shared_ptr<FixedPairList>) – FixedPairList object
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espressopp.interaction.FixedPairListHarmonic.
setPotential
(potential)¶ Sets the Harmonic interaction potential.
Parameters: potential (shared_ptr<Harmonic>) – Harmonic potential object
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espressopp.interaction.
FixedPairListTypesHarmonic
(system, vl)¶ Parameters: - system (shared_ptr<System>) – system object
- vl (shared_ptr<FixedPairList>) – FixedPairList object
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espressopp.interaction.FixedPairListTypesHarmonic.
getFixedPairList
()¶ Gets the FixedPairList.
Return type: shared_ptr<FixedPairList>
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espressopp.interaction.FixedPairListTypesHarmonic.
setFixedPairList
(fixedpairlist)¶ Sets the FixedPairList.
Parameters: fixedpairlist (shared_ptr<FixedPairList>) – FixedPairList object
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espressopp.interaction.FixedPairListTypesHarmonic.
setPotential
(type1, type2, potential)¶ Sets the Harmonic interaction potential for interacting particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<Harmonic>) – Harmonic potential object
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espressopp.interaction.FixedPairListTypesHarmonic.
getPotential
(type1, type2)¶ Gets the Harmonic interaction potential for interacting particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
Return type: shared_ptr<Harmonic>
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espressopp.interaction.
VerletListHarmonic
(vl)¶ Defines a verletlist-based interaction using a Harmonic potential.
Parameters: vl (shared_ptr<VerletList>) – Verletlist object
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espressopp.interaction.VerletListHarmonic.
getPotential
(type1, type2)¶ Gets the Harmonic interaction potential for interacting particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
Return type: shared_ptr<Harmonic>
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espressopp.interaction.VerletListHarmonic.
setPotential
(type1, type2, potential)¶ Sets the Harmonic interaction potential for interacting particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<Harmonic>) – Harmonic potential object
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espressopp.interaction.
VerletListAdressATHarmonic
(vl, fixedtupleList)¶ Defines only the AT part of a verletlist-based AdResS interaction using a Harmonic 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.VerletListAdressATHarmonic.
setPotential
(type1, type2, potential)¶ Sets the AT potential in VerletListAdressATHarmonic interaction for interacting AT particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<Harmonic>) – Harmonic potential object
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espressopp.interaction.VerletListAdressATHarmonic.
getPotential
(type1, type2)¶ Gets the AT potential in VerletListAdressATHarmonic interaction for interacting AT particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
Return type: shared_ptr<Harmonic>
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espressopp.interaction.VerletListAdressATHarmonic.
getVerletList
()¶ Gets the verletlist used in VerletListAdressATHarmonic interaction.
Return type: shared_ptr<VerletListAdress>
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espressopp.interaction.
VerletListAdressCGHarmonic
(vl, fixedtupleList)¶ Defines only the CG part of a verletlist-based AdResS interaction using a Harmonic potential for the AT interaction. It’s defined as a “NonbondedSlow” interaction (which multiple time stepping integrators can make use of).
Parameters: - vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
- fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
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espressopp.interaction.VerletListAdressCGHarmonic.
setPotential
(type1, type2, potential)¶ Sets the CG potential in VerletListAdressCGHarmonic interaction for interacting CG particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<Harmonic>) – Harmonic potential object
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espressopp.interaction.VerletListAdressCGHarmonic.
getPotential
(type1, type2)¶ Gets the CG potential in VerletListAdressCGHarmonic interaction for interacting CG particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
Return type: shared_ptr<Harmonic>
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espressopp.interaction.VerletListAdressCGHarmonic.
getVerletList
()¶ Gets the verletlist used in VerletListAdressCGHarmonic interaction.
Return type: shared_ptr<VerletListAdress>
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espressopp.interaction.
VerletListHadressATHarmonic
(vl, fixedtupleList)¶ Defines only the AT part of a verletlist-based H-AdResS interaction using a Harmonic 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.VerletListHadressATHarmonic.
setPotential
(type1, type2, potential)¶ Sets the AT potential in VerletListHadressATHarmonic interaction for interacting AT particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<Harmonic>) – Harmonic potential object
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espressopp.interaction.VerletListHadressATHarmonic.
getPotential
(type1, type2)¶ Gets the AT potential in VerletListHadressATHarmonic interaction for interacting AT particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
Return type: shared_ptr<Harmonic>
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espressopp.interaction.VerletListHadressATHarmonic.
getVerletList
()¶ Gets the verletlist used in VerletListHadressATHarmonic interaction.
Return type: shared_ptr<VerletListAdress>
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espressopp.interaction.
VerletListHadressCGHarmonic
(vl, fixedtupleList)¶ Defines only the CG part of a verletlist-based H-AdResS interaction using a Harmonic potential for the AT interaction. It’s defined as a “NonbondedSlow” interaction (which multiple time stepping integrators can make use of).
Parameters: - vl (shared_ptr<VerletListAdress>) – Verletlist AdResS object
- fixedtupleList (shared_ptr<FixedTupleListAdress>) – FixedTupleList object
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espressopp.interaction.VerletListHadressCGHarmonic.
setPotential
(type1, type2, potential)¶ Sets the CG potential in VerletListHadressCGHarmonic interaction for interacting CG particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
- potential (shared_ptr<Harmonic>) – Harmonic potential object
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espressopp.interaction.VerletListHadressCGHarmonic.
getPotential
(type1, type2)¶ Gets the CG potential in VerletListHadressCGHarmonic interaction for interacting CG particles of type1 and type2.
Parameters: - type1 (int) – particle type 1
- type2 (int) – particle type 2
Return type: shared_ptr<Harmonic>
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espressopp.interaction.VerletListHadressCGHarmonic.
getVerletList
()¶ Gets the verletlist used in VerletListHadressCGHarmonic interaction.
Return type: shared_ptr<VerletListAdress>
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class
espressopp.interaction.Harmonic.
Harmonic
¶ The Harmonic potential.