espressopp.interaction.Harmonic

\[U = K (d - r_0)^2\]
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)
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
espressopp.interaction.FixedPairListHarmonic.getFixedPairList()

Gets the FixedPairList.

Return type:shared_ptr<FixedPairList>
espressopp.interaction.FixedPairListHarmonic.setFixedPairList(fixedpairlist)

Sets the FixedPairList.

Parameters:fixedpairlist (shared_ptr<FixedPairList>) – FixedPairList object
espressopp.interaction.FixedPairListHarmonic.setPotential(potential)

Sets the Harmonic interaction potential.

Parameters:potential (shared_ptr<Harmonic>) – Harmonic potential object
espressopp.interaction.FixedPairListTypesHarmonic(system, vl)
Parameters:
  • system (shared_ptr<System>) – system object
  • vl (shared_ptr<FixedPairList>) – FixedPairList object
espressopp.interaction.FixedPairListTypesHarmonic.getFixedPairList()

Gets the FixedPairList.

Return type:shared_ptr<FixedPairList>
espressopp.interaction.FixedPairListTypesHarmonic.setFixedPairList(fixedpairlist)

Sets the FixedPairList.

Parameters:fixedpairlist (shared_ptr<FixedPairList>) – FixedPairList object
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
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>
espressopp.interaction.VerletListHarmonic(vl)

Defines a verletlist-based interaction using a Harmonic potential.

Parameters:vl (shared_ptr<VerletList>) – Verletlist object
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>
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
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
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
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>
espressopp.interaction.VerletListAdressATHarmonic.getVerletList()

Gets the verletlist used in VerletListAdressATHarmonic interaction.

Return type:shared_ptr<VerletListAdress>
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
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
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>
espressopp.interaction.VerletListAdressCGHarmonic.getVerletList()

Gets the verletlist used in VerletListAdressCGHarmonic interaction.

Return type:shared_ptr<VerletListAdress>
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
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
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>
espressopp.interaction.VerletListHadressATHarmonic.getVerletList()

Gets the verletlist used in VerletListHadressATHarmonic interaction.

Return type:shared_ptr<VerletListAdress>
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
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
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>
espressopp.interaction.VerletListHadressCGHarmonic.getVerletList()

Gets the verletlist used in VerletListHadressCGHarmonic interaction.

Return type:shared_ptr<VerletListAdress>
class espressopp.interaction.Harmonic.Harmonic

The Harmonic potential.