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 (std::shared_ptr<System>) – system object
vl (std::shared_ptr<FixedPairList>) – FixedPairList object
potential (std::shared_ptr<Harmonic>) – Harmonic potential object

espressopp.interaction.FixedPairListHarmonic.getFixedPairList()

Gets the FixedPairList.

Return type:: std::shared_ptr<FixedPairList>

espressopp.interaction.FixedPairListHarmonic.setFixedPairList(fixedpairlist)

Sets the FixedPairList.

Parameters:: fixedpairlist (std::shared_ptr<FixedPairList>) – FixedPairList object

espressopp.interaction.FixedPairListHarmonic.setPotential(potential)

Sets the Harmonic interaction potential.

Parameters:: potential (std::shared_ptr<Harmonic>) – Harmonic potential object

espressopp.interaction.FixedPairListTypesHarmonic(system, vl)

Parameters:

system (std::shared_ptr<System>) – system object
vl (std::shared_ptr<FixedPairList>) – FixedPairList object

espressopp.interaction.FixedPairListTypesHarmonic.getFixedPairList()

Gets the FixedPairList.

Return type:: std::shared_ptr<FixedPairList>

espressopp.interaction.FixedPairListTypesHarmonic.setFixedPairList(fixedpairlist)

Sets the FixedPairList.

Parameters:: fixedpairlist (std::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 (std::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:

std::shared_ptr<Harmonic>

espressopp.interaction.VerletListHarmonic(vl)

Defines a verletlist-based interaction using a Harmonic potential.

Parameters:: vl (std::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:

std::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 (std::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 (std::shared_ptr<VerletListAdress>) – Verletlist AdResS object
fixedtupleList (std::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 (std::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:

std::shared_ptr<Harmonic>

espressopp.interaction.VerletListAdressATHarmonic.getVerletList()

Gets the verletlist used in VerletListAdressATHarmonic interaction.

Return type:: std::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 (std::shared_ptr<VerletListAdress>) – Verletlist AdResS object
fixedtupleList (std::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 (std::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:

std::shared_ptr<Harmonic>

espressopp.interaction.VerletListAdressCGHarmonic.getVerletList()

Gets the verletlist used in VerletListAdressCGHarmonic interaction.

Return type:: std::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 (std::shared_ptr<VerletListAdress>) – Verletlist AdResS object
fixedtupleList (std::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 (std::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:

std::shared_ptr<Harmonic>

espressopp.interaction.VerletListHadressATHarmonic.getVerletList()

Gets the verletlist used in VerletListHadressATHarmonic interaction.

Return type:: std::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 (std::shared_ptr<VerletListAdress>) – Verletlist AdResS object
fixedtupleList (std::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 (std::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:

std::shared_ptr<Harmonic>

espressopp.interaction.VerletListHadressCGHarmonic.getVerletList()

Gets the verletlist used in VerletListHadressCGHarmonic interaction.

Return type:: std::shared_ptr<VerletListAdress>

class espressopp.interaction.Harmonic.Harmonic(*args, **kwds): The Harmonic potential.