src/interaction/LennardJones.py
# Copyright (C) 2012-2018
# Max Planck Institute for Polymer Research
# Copyright (C) 2008-2011
# Max-Planck-Institute for Polymer Research & Fraunhofer SCAI
#
# This file is part of ESPResSo++.
#
# ESPResSo++ is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# ESPResSo++ is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program. If not, see <http://www.gnu.org/licenses/>.
r"""
***********************************
espressopp.interaction.LennardJones
***********************************
.. math::
V(r) = 4 \varepsilon \left[ \left( \frac{\sigma}{r} \right)^{12} -
\left( \frac{\sigma}{r} \right)^{6} \right]
.. function:: espressopp.interaction.LennardJones(epsilon, sigma, cutoff, shift)
:param epsilon: (default: 1.0)
:param sigma: (default: 1.0)
:param cutoff: (default: infinity)
:param shift: (default: "auto")
:type epsilon: real
:type sigma: real
:type cutoff: real or "infinity"
:type shift: real or "auto"
.. function:: espressopp.interaction.VerletListLennardJones(vl)
Defines a verletlist-based interaction using a Lennard-Jones potential.
:param vl: Verletlist object
:type vl: std::shared_ptr<VerletList>
.. function:: espressopp.interaction.VerletListLennardJones.getPotential(type1, type2)
Gets the LennardJones interaction potential for interacting particles of type1 and type2..
:param type1: particle type 1
:param type2: particle type 2
:type type1: int
:type type2: int
:rtype: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListLennardJones.getVerletList()
Gets the verletlist used in VerletListLennardJones interaction.
:rtype: std::shared_ptr<VerletList>
.. function:: espressopp.interaction.VerletListLennardJones.setPotential(type1, type2, potential)
Sets the LennardJones interaction potential for interacting particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListAdressLennardJones(vl, fixedtupleList)
Defines a verletlist-based AdResS interaction using a LennardJones potential for the AT and a tabulated potential for the CG interaction.
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListAdressLennardJones.setPotentialAT(type1, type2, potential)
Sets the LennardJones interaction potential for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListAdressLennardJones.setPotentialCG(type1, type2, potential)
Sets the Tabulated interaction potential for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: tabulated interaction potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<Tabulated>
.. function:: espressopp.interaction.VerletListAdressLennardJones2(vl, fixedtupleList)
Defines a verletlist-based AdResS interaction using a LennardJones potential for both the AT and the CG interaction.
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListAdressLennardJones2.setPotentialAT(type1, type2, potential)
Sets the LennardJones interaction potential for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListAdressLennardJones2.setPotentialCG(type1, type2, potential)
Sets the LennardJones interaction potential for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListAdressLennardJonesHarmonic(vl, fixedtupleList)
Defines a verletlist-based AdResS interaction using a LennardJones potential for the AT and a Harmonic potential for the CG interaction.
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListAdressLennardJonesHarmonic.setPotentialAT(type1, type2, potential)
Sets the LennardJones interaction potential for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListAdressLennardJonesHarmonic.setPotentialCG(type1, type2, potential)
Sets the Harmonic interaction potential for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: Harmonic potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<Harmonic>
.. function:: espressopp.interaction.VerletListHadressLennardJones(vl, fixedtupleList)
Defines a verletlist-based H-AdResS interaction using a LennardJones potential for the AT and a tabulated potential for the CG interaction.
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListHadressLennardJones.setPotentialAT(type1, type2, potential)
Sets the LennardJones interaction potential for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListHadressLennardJones.setPotentialCG(type1, type2, potential)
Sets the Tabulated interaction potential for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: tabulated interaction potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<Tabulated>
.. function:: espressopp.interaction.VerletListHadressLennardJones2(vl, fixedtupleList)
Defines a verletlist-based H-AdResS interaction using a LennardJones potential for both the AT and the CG interaction.
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListHadressLennardJones2.setPotentialAT(type1, type2, potential)
Sets the LennardJones interaction potential for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListHadressLennardJones2.setPotentialCG(type1, type2, potential)
Sets the LennardJones interaction potential for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListHadressLennardJonesHarmonic(vl, fixedtupleList)
Defines a verletlist-based H-AdResS interaction using a LennardJones potential for the AT and a Harmonic potential for the CG interaction.
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListHadressLennardJonesHarmonic.setPotentialAT(type1, type2, potential)
Sets the LennardJones interaction potential for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListHadressLennardJonesHarmonic.setPotentialCG(type1, type2, potential)
Sets the Harmonic interaction potential for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: Harmonic potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<Harmonic>
.. function:: espressopp.interaction.CellListLennardJones(stor)
Defines a CellList-based interaction using a LennardJones potential.
:param stor: storage object
:type stor: std::shared_ptr <storage::Storage>
.. function:: espressopp.interaction.CellListLennardJones.setPotential(type1, type2, potential)
Sets the LennardJones interaction potential for interacting particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.FixedPairListLennardJones(system, vl, potential)
Defines a FixedPairList-based interaction using a LennardJones potential.
:param system: system object
:param vl: FixedPairList object
:param potential: LennardJones potential object
:type system: std::shared_ptr<System>
:type vl: std::shared_ptr<FixedPairList>
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.FixedPairListLennardJones.getFixedPairList()
Gets the FixedPairList.
:rtype: std::shared_ptr<FixedPairList>
.. function:: espressopp.interaction.FixedPairListLennardJones.getPotential()
Gets the LennardJones interaction potential.
:rtype: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.FixedPairListLennardJones.setFixedPairList(fixedpairlist)
Sets the FixedPairList.
:param fixedpairlist: FixedPairList object
:type fixedpairlist: std::shared_ptr<FixedPairList>
.. function:: espressopp.interaction.FixedPairListLennardJones.setPotential(potential)
Sets the LennardJones interaction potential.
:param potential: tabulated potential object
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListAdressATLennardJones(vl, fixedtupleList)
Defines only the AT part of a verletlist-based AdResS interaction using a LennardJones potential for the AT interaction.
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListAdressATLennardJones.setPotential(type1, type2, potential)
Sets the AT potential in VerletListAdressATLennardJones interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListAdressATLennardJones.getPotential(type1, type2)
Gets the AT potential in VerletListAdressATLennardJones interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:type type1: int
:type type2: int
:rtype: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListAdressATLennardJones.getVerletList()
Gets the verletlist used in VerletListAdressATLennardJones interaction.
:rtype: std::shared_ptr<VerletListAdress>
.. function:: espressopp.interaction.VerletListHadressATLennardJones(vl, fixedtupleList)
Defines only the AT part of a verletlist-based H-AdResS interaction using a LennardJones potential for the AT interaction.
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListHadressATLennardJones.setPotential(type1, type2, potential)
Sets the AT potential in VerletListHadressATLennardJones interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListHadressATLennardJones.getPotential(type1, type2)
Gets the AT potential in VerletListHadressATLennardJones interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:type type1: int
:type type2: int
:rtype: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListHadressATLennardJones.getVerletList()
Gets the verletlist used in VerletListHadressATLennardJones interaction.
:rtype: std::shared_ptr<VerletListAdress>
.. function:: espressopp.interaction.VerletListAdressCGLennardJones(vl, fixedtupleList)
Defines only the CG part of a verletlist-based AdResS interaction using a LennardJones potential for the CG interaction. It's defined as a "NonbondedSlow" interaction (which multiple time stepping integrators can make use of).
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListAdressCGLennardJones.setPotential(type1, type2, potential)
Sets the CG potential in VerletListAdressCGLennardJones interaction for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListAdressCGLennardJones.getPotential(type1, type2)
Gets the CG potential in VerletListAdressCGLennardJones interaction for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:type type1: int
:type type2: int
:rtype: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListAdressCGLennardJones.getVerletList()
Gets the verletlist used in VerletListAdressCGLennardJones interaction.
:rtype: std::shared_ptr<VerletListAdress>
.. function:: espressopp.interaction.VerletListHadressCGLennardJones(vl, fixedtupleList)
Defines only the CG part of a verletlist-based H-AdResS interaction using a LennardJones potential for the CG interaction. It's defined as a "NonbondedSlow" interaction (which multiple time stepping integrators can make use of).
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListHadressCGLennardJones.setPotential(type1, type2, potential)
Sets the CG potential in VerletListHadressCGLennardJones interaction for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListHadressCGLennardJones.getPotential(type1, type2)
Gets the CG potential in VerletListHadressCGLennardJones interaction for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:type type1: int
:type type2: int
:rtype: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListHadressCGLennardJones.getVerletList()
Gets the verletlist used in VerletListHadressCGLennardJones interaction.
:rtype: std::shared_ptr<VerletListAdress>
.. function:: espressopp.interaction.VerletListAdressATLenJonesReacFieldGen(vl, fixedtupleList)
Defines only the AT part of a verletlist-based AdResS interaction using both a LennardJones potential and a ReactionFieldGeneralized potential for the AT interaction (this is implemented with a separate template to avoid looping twice over the particle pairs when using both a Lennard Jones and an electrostatic interaction).
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListAdressATLenJonesReacFieldGen.setPotential1(type1, type2, potential)
Sets the LennardJones AT potential in VerletListAdressATLenJonesReacFieldGen interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListAdressATLenJonesReacFieldGen.setPotential2(type1, type2, potential)
Sets the ReactionFieldGeneralized AT potential in VerletListAdressATLenJonesReacFieldGen interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: ReactionFieldGeneralized potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<ReactionFieldGeneralized>
.. function:: espressopp.interaction.VerletListHadressATLenJonesReacFieldGen(vl, fixedtupleList)
Defines only the AT part of a verletlist-based H-AdResS interaction using both a LennardJones potential and a ReactionFieldGeneralized potential for the AT interaction (this is implemented with a separate template to avoid looping twice over the particle pairs when using both a Lennard Jones and an electrostatic interaction).
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListHadressATLenJonesReacFieldGen.setPotential1(type1, type2, potential)
Sets the LennardJones AT potential in VerletListHadressATLenJonesReacFieldGen interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListHadressATLenJonesReacFieldGen.setPotential2(type1, type2, potential)
Sets the ReactionFieldGeneralized AT potential in VerletListHadressATLenJonesReacFieldGen interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: ReactionFieldGeneralized potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<ReactionFieldGeneralized>
.. function:: espressopp.interaction.VerletListAdressATLJReacFieldGenTab(vl, fixedtupleList)
Defines a verletlist-based AdResS interaction using both a LennardJones potential and a ReactionFieldGeneralized potential for the AT interaction and a Tabulated potential for the CG interaction (this is implemented with a separate template to avoid looping repeatedly over the particle pairs when using several interactions).
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListAdressATLJReacFieldGenTab.setPotentialAT1(type1, type2, potential)
Sets the LennardJones AT potential in VerletListAdressATLJReacFieldGenTab interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListAdressATLJReacFieldGenTab.setPotentialAT2(type1, type2, potential)
Sets the ReactionFieldGeneralized AT potential in VerletListAdressATLJReacFieldGenTab interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: ReactionFieldGeneralized potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<ReactionFieldGeneralized>
.. function:: espressopp.interaction.VerletListAdressATLJReacFieldGenTab.setPotentialCG(type1, type2, potential)
Sets the Tabulated CG potential in VerletListAdressATLJReacFieldGenTab interaction for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: tabulated interaction potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<Tabulated>
.. function:: espressopp.interaction.VerletListHadressATLJReacFieldGenTab(vl, fixedtupleList)
Defines a verletlist-based H-AdResS interaction using both a LennardJones potential and a ReactionFieldGeneralized potential for the AT interaction and a Tabulated potential for the CG interaction (this is implemented with a separate template to avoid looping repeatedly over the particle pairs when using several interactions).
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListHadressATLJReacFieldGenTab.setPotentialAT1(type1, type2, potential)
Sets the LennardJones AT potential in VerletListHadressATLJReacFieldGenTab interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListHadressATLJReacFieldGenTab.setPotentialAT2(type1, type2, potential)
Sets the ReactionFieldGeneralized AT potential in VerletListHadressATLJReacFieldGenTab interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: ReactionFieldGeneralized potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<ReactionFieldGeneralized>
.. function:: espressopp.interaction.VerletListHadressATLJReacFieldGenTab.setPotentialCG(type1, type2, potential)
Sets the Tabulated CG potential in VerletListHadressATLJReacFieldGenTab interaction for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: tabulated interaction potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<Tabulated>
.. function:: espressopp.interaction.VerletListAdressATLJReacFieldGenHarmonic(vl, fixedtupleList)
Defines a verletlist-based AdResS interaction using both a LennardJones potential and a ReactionFieldGeneralized potential for the AT interaction and a Harmonic potential for the CG interaction (this is implemented with a separate template to avoid looping repeatedly over the particle pairs when using several interactions).
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListAdressATLJReacFieldGenHarmonic.setPotentialAT1(type1, type2, potential)
Sets the LennardJones AT potential in VerletListAdressATLJReacFieldGenHarmonic interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListAdressATLJReacFieldGenHarmonic.setPotentialAT2(type1, type2, potential)
Sets the ReactionFieldGeneralized AT potential in VerletListAdressATLJReacFieldGenHarmonic interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: ReactionFieldGeneralized potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<ReactionFieldGeneralized>
.. function:: espressopp.interaction.VerletListAdressATLJReacFieldGenHarmonic.setPotentialCG(type1, type2, potential)
Sets the Harmonic CG potential in VerletListAdressATLJReacFieldGenHarmonic interaction for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: Harmonic potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<Harmonic>
.. function:: espressopp.interaction.VerletListHadressATLJReacFieldGenHarmonic(vl, fixedtupleList)
Defines a verletlist-based H-AdResS interaction using both a LennardJones potential and a ReactionFieldGeneralized potential for the AT interaction and a Harmonic potential for the CG interaction (this is implemented with a separate template to avoid looping repeatedly over the particle pairs when using several interactions).
:param vl: Verletlist AdResS object
:param fixedtupleList: FixedTupleList object
:type vl: std::shared_ptr<VerletListAdress>
:type fixedtupleList: std::shared_ptr<FixedTupleListAdress>
.. function:: espressopp.interaction.VerletListHadressATLJReacFieldGenHarmonic.setPotentialAT1(type1, type2, potential)
Sets the LennardJones AT potential in VerletListHadressATLJReacFieldGenHarmonic interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: LennardJones potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<LennardJones>
.. function:: espressopp.interaction.VerletListHadressATLJReacFieldGenHarmonic.setPotentialAT2(type1, type2, potential)
Sets the ReactionFieldGeneralized AT potential in VerletListHadressATLJReacFieldGenHarmonic interaction for interacting AT particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: ReactionFieldGeneralized potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<ReactionFieldGeneralized>
.. function:: espressopp.interaction.VerletListHadressATLJReacFieldGenHarmonic.setPotentialCG(type1, type2, potential)
Sets the Harmonic CG potential in VerletListHadressATLJReacFieldGenHarmonic interaction for interacting CG particles of type1 and type2.
:param type1: particle type 1
:param type2: particle type 2
:param potential: Harmonic potential object
:type type1: int
:type type2: int
:type potential: std::shared_ptr<Harmonic>
"""
from espressopp import pmi, infinity
from espressopp.esutil import *
from espressopp.interaction.Potential import *
from espressopp.interaction.Interaction import *
from _espressopp import interaction_LennardJones, \
interaction_VerletListLennardJones, \
interaction_VerletListAdressLennardJones, \
interaction_VerletListAdressATLennardJones, \
interaction_VerletListAdressATLenJonesReacFieldGen, \
interaction_VerletListAdressATLJReacFieldGenTab, \
interaction_VerletListAdressATLJReacFieldGenHarmonic, \
interaction_VerletListAdressCGLennardJones, \
interaction_VerletListAdressLennardJones2, \
interaction_VerletListAdressLennardJonesHarmonic, \
interaction_VerletListHadressLennardJones, \
interaction_VerletListHadressATLennardJones, \
interaction_VerletListHadressATLenJonesReacFieldGen, \
interaction_VerletListHadressATLJReacFieldGenTab, \
interaction_VerletListHadressATLJReacFieldGenHarmonic, \
interaction_VerletListHadressCGLennardJones, \
interaction_VerletListHadressLennardJones2, \
interaction_VerletListHadressLennardJonesHarmonic, \
interaction_CellListLennardJones, \
interaction_FixedPairListLennardJones, \
interaction_FixedPairListTypesLennardJones
class LennardJonesLocal(PotentialLocal, interaction_LennardJones):
def __init__(self, epsilon=1.0, sigma=1.0,
cutoff=infinity, shift="auto"):
"""Initialize the local Lennard Jones object."""
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
if shift =="auto":
cxxinit(self, interaction_LennardJones,
epsilon, sigma, cutoff)
else:
cxxinit(self, interaction_LennardJones,
epsilon, sigma, cutoff, shift)
class VerletListLennardJonesLocal(InteractionLocal, interaction_VerletListLennardJones):
def __init__(self, vl):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListLennardJones, vl)
def setPotential(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotential(self, type1, type2, potential)
def getPotential(self, type1, type2):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getPotential(self, type1, type2)
def getVerletListLocal(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getVerletList(self)
class VerletListAdressATLennardJonesLocal(InteractionLocal, interaction_VerletListAdressATLennardJones):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListAdressATLennardJones, vl, fixedtupleList)
def setPotential(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotential(self, type1, type2, potential)
def getPotential(self, type1, type2):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getPotential(self, type1, type2)
def getVerletListLocal(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getVerletList(self)
class VerletListAdressATLenJonesReacFieldGenLocal(InteractionLocal, interaction_VerletListAdressATLenJonesReacFieldGen):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListAdressATLenJonesReacFieldGen, vl, fixedtupleList)
def setPotential1(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotential1(self, type1, type2, potential)
def setPotential2(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotential2(self, type1, type2, potential)
class VerletListAdressATLJReacFieldGenTabLocal(InteractionLocal, interaction_VerletListAdressATLJReacFieldGenTab):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListAdressATLJReacFieldGenTab, vl, fixedtupleList)
def setPotentialAT1(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT1(self, type1, type2, potential)
def setPotentialAT2(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT2(self, type1, type2, potential)
def setPotentialCG(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialCG(self, type1, type2, potential)
class VerletListAdressATLJReacFieldGenHarmonicLocal(InteractionLocal, interaction_VerletListAdressATLJReacFieldGenHarmonic):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListAdressATLJReacFieldGenHarmonic, vl, fixedtupleList)
def setPotentialAT1(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT1(self, type1, type2, potential)
def setPotentialAT2(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT2(self, type1, type2, potential)
def setPotentialCG(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialCG(self, type1, type2, potential)
class VerletListAdressCGLennardJonesLocal(InteractionLocal, interaction_VerletListAdressCGLennardJones):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListAdressCGLennardJones, vl, fixedtupleList)
def setPotential(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotential(self, type1, type2, potential)
def getPotential(self, type1, type2):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getPotential(self, type1, type2)
def getVerletListLocal(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getVerletList(self)
class VerletListAdressLennardJonesLocal(InteractionLocal, interaction_VerletListAdressLennardJones):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListAdressLennardJones, vl, fixedtupleList)
def setPotentialAT(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT(self, type1, type2, potential)
def setPotentialCG(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialCG(self, type1, type2, potential)
class VerletListAdressLennardJones2Local(InteractionLocal, interaction_VerletListAdressLennardJones2):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListAdressLennardJones2, vl, fixedtupleList)
def setPotentialAT(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT(self, type1, type2, potential)
def setPotentialCG(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialCG(self, type1, type2, potential)
class VerletListAdressLennardJonesHarmonicLocal(InteractionLocal, interaction_VerletListAdressLennardJonesHarmonic):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListAdressLennardJonesHarmonic, vl, fixedtupleList)
def setPotentialAT(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT(self, type1, type2, potential)
def setPotentialCG(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialCG(self, type1, type2, potential)
class VerletListHadressATLennardJonesLocal(InteractionLocal, interaction_VerletListHadressATLennardJones):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListHadressATLennardJones, vl, fixedtupleList)
def setPotential(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotential(self, type1, type2, potential)
def getPotential(self, type1, type2):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getPotential(self, type1, type2)
def getVerletListLocal(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getVerletList(self)
class VerletListHadressATLenJonesReacFieldGenLocal(InteractionLocal, interaction_VerletListHadressATLenJonesReacFieldGen):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListHadressATLenJonesReacFieldGen, vl, fixedtupleList)
def setPotential1(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotential1(self, type1, type2, potential)
def setPotential2(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotential2(self, type1, type2, potential)
class VerletListHadressATLJReacFieldGenTabLocal(InteractionLocal, interaction_VerletListHadressATLJReacFieldGenTab):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListHadressATLJReacFieldGenTab, vl, fixedtupleList)
def setPotentialAT1(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT1(self, type1, type2, potential)
def setPotentialAT2(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT2(self, type1, type2, potential)
def setPotentialCG(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialCG(self, type1, type2, potential)
class VerletListHadressATLJReacFieldGenHarmonicLocal(InteractionLocal, interaction_VerletListHadressATLJReacFieldGenHarmonic):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListHadressATLJReacFieldGenHarmonic, vl, fixedtupleList)
def setPotentialAT1(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT1(self, type1, type2, potential)
def setPotentialAT2(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT2(self, type1, type2, potential)
def setPotentialCG(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialCG(self, type1, type2, potential)
class VerletListHadressCGLennardJonesLocal(InteractionLocal, interaction_VerletListHadressCGLennardJones):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListHadressCGLennardJones, vl, fixedtupleList)
def setPotential(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotential(self, type1, type2, potential)
def getPotential(self, type1, type2):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getPotential(self, type1, type2)
def getVerletListLocal(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getVerletList(self)
class VerletListHadressLennardJonesLocal(InteractionLocal, interaction_VerletListHadressLennardJones):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListHadressLennardJones, vl, fixedtupleList)
def setPotentialAT(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT(self, type1, type2, potential)
def setPotentialCG(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialCG(self, type1, type2, potential)
class VerletListHadressLennardJones2Local(InteractionLocal, interaction_VerletListHadressLennardJones2):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListHadressLennardJones2, vl, fixedtupleList)
def setPotentialAT(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT(self, type1, type2, potential)
def setPotentialCG(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialCG(self, type1, type2, potential)
class VerletListHadressLennardJonesHarmonicLocal(InteractionLocal, interaction_VerletListHadressLennardJonesHarmonic):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListHadressLennardJonesHarmonic, vl, fixedtupleList)
def setPotentialAT(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialAT(self, type1, type2, potential)
def setPotentialCG(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialCG(self, type1, type2, potential)
class CellListLennardJonesLocal(InteractionLocal, interaction_CellListLennardJones):
def __init__(self, stor):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_CellListLennardJones, stor)
def setPotential(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotential(self, type1, type2, potential)
class FixedPairListLennardJonesLocal(InteractionLocal, interaction_FixedPairListLennardJones):
def __init__(self, system, vl, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_FixedPairListLennardJones, system, vl, potential)
def setPotential(self, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotential(self, potential)
def getPotential(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getPotential(self)
def setFixedPairList(self, fixedpairlist):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setFixedPairList(self, fixedpairlist)
def getFixedPairList(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getFixedPairList(self)
class FixedPairListTypesLennardJonesLocal(InteractionLocal, interaction_FixedPairListTypesLennardJones):
def __init__(self, system, vl):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_FixedPairListTypesLennardJones, system, vl)
def setPotential(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotential(self, type1, type2, potential)
def getPotential(self, type1, type2):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getPotential(self, type1, type2)
def getFixedPairList(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getFixedPairList(self)
def setFixedPairList(self, fixedpairlist):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setFixedPairList(self, fixedpairlist)
if pmi.isController:
class LennardJones(Potential):
'The Lennard-Jones potential.'
pmiproxydefs = dict(
cls = 'espressopp.interaction.LennardJonesLocal',
pmiproperty = ['epsilon', 'sigma']
)
class VerletListLennardJones(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListLennardJonesLocal',
pmicall = ['setPotential', 'getPotential', 'getVerletList']
)
class VerletListAdressATLennardJones(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListAdressATLennardJonesLocal',
pmicall = ['setPotential', 'getPotential', 'getVerletList']
)
class VerletListAdressATLenJonesReacFieldGen(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListAdressATLenJonesReacFieldGenLocal',
pmicall = ['setPotential1', 'setPotential2']
)
class VerletListAdressATLJReacFieldGenTab(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListAdressATLJReacFieldGenTabLocal',
pmicall = ['setPotentialAT1', 'setPotentialAT2', 'setPotentialCG']
)
class VerletListAdressATLJReacFieldGenHarmonic(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListAdressATLJReacFieldGenHarmonicLocal',
pmicall = ['setPotentialAT1', 'setPotentialAT2', 'setPotentialCG']
)
class VerletListAdressCGLennardJones(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListAdressCGLennardJonesLocal',
pmicall = ['setPotential', 'getPotential', 'getVerletList']
)
class VerletListAdressLennardJones(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListAdressLennardJonesLocal',
pmicall = ['setPotentialAT', 'setPotentialCG']
)
class VerletListAdressLennardJones2(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListAdressLennardJones2Local',
pmicall = ['setPotentialAT', 'setPotentialCG']
)
class VerletListAdressLennardJonesHarmonic(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListAdressLennardJonesHarmonicLocal',
pmicall = ['setPotentialAT', 'setPotentialCG']
)
class VerletListHadressATLennardJones(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListHadressATLennardJonesLocal',
pmicall = ['setPotential', 'getPotential', 'getVerletList']
)
class VerletListHadressATLenJonesReacFieldGen(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListHadressATLenJonesReacFieldGenLocal',
pmicall = ['setPotential1', 'setPotential2']
)
class VerletListHadressATLJReacFieldGenTab(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListHadressATLJReacFieldGenTabLocal',
pmicall = ['setPotentialAT1', 'setPotentialAT2', 'setPotentialCG']
)
class VerletListHadressATLJReacFieldGenHarmonic(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListHadressATLJReacFieldGenHarmonicLocal',
pmicall = ['setPotentialAT1', 'setPotentialAT2', 'setPotentialCG']
)
class VerletListHadressCGLennardJones(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListHadressCGLennardJonesLocal',
pmicall = ['setPotential', 'getPotential', 'getVerletList']
)
class VerletListHadressLennardJones(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListHadressLennardJonesLocal',
pmicall = ['setPotentialAT', 'setPotentialCG']
)
class VerletListHadressLennardJones2(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListHadressLennardJones2Local',
pmicall = ['setPotentialAT', 'setPotentialCG']
)
class VerletListHadressLennardJonesHarmonic(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListHadressLennardJonesHarmonicLocal',
pmicall = ['setPotentialAT', 'setPotentialCG']
)
class CellListLennardJones(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.CellListLennardJonesLocal',
pmicall = ['setPotential']
)
class FixedPairListLennardJones(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.FixedPairListLennardJonesLocal',
pmicall = ['getPotential', 'setPotential', 'setFixedPairList','getFixedPairList' ]
)
class FixedPairListTypesLennardJones(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.FixedPairListTypesLennardJonesLocal',
pmicall = ['setPotential', 'getPotential', 'setFixedPairList','getFixedPairList' ]
)