src/interaction/Tabulated.py
# Copyright (C) 2017,2018
# Max Planck Institute for Polymer Research
# Copyright (C) 2016
# Jakub Krajniak (jkrajniak at gmail.com)
# Copyright (C) 2012,2013,2014,2015
# Max Planck Institute for Polymer Research
# Copyright (C) 2008,2009,2010,2011
# 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.Tabulated
********************************
.. function:: espressopp.interaction.Tabulated(itype, filename, cutoff)
Defines a tabulated potential.
:param itype: interpolation type (1,2, or 3 for linear, Akima, or cubic splines)
:param filename: table filename
:param cutoff: (default: infinity) interaction cutoff
:type itype: int
:type filename: string
:type cutoff: real or "infinity"
.. function:: espressopp.interaction.VerletListAdressTabulated(vl, fixedtupleList)
Defines a verletlist-based AdResS interaction using tabulated potentials for both AT and CG 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.VerletListAdressTabulated.setPotentialAT(type1, type2, potential)
Sets the AT potential in VerletListAdressTabulated interaction for interacting 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.VerletListAdressTabulated.setPotentialCG(type1, type2, potential)
Sets the CG potential in VerletListAdressTabulated interaction for interacting 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.VerletListAdressCGTabulated(vl, fixedtupleList)
Defines only the CG part of a verletlist-based AdResS interaction using a tabulated 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.VerletListAdressCGTabulated.setPotential(type1, type2, potential)
Sets the CG potential in VerletListAdressCGTabulated interaction for interacting 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.VerletListAdressCGTabulated.getPotential(type1, type2)
Gets the CG potential in VerletListAdressCGTabulated interaction 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<Tabulated>
.. function:: espressopp.interaction.VerletListAdressCGTabulated.getVerletList()
Gets the verletlist used in VerletListAdressCGTabulated interaction.
:rtype: std::shared_ptr<VerletListAdress>
.. function:: espressopp.interaction.VerletListHadressTabulated(vl, fixedtupleList)
Defines a verletlist-based H-AdResS interaction using tabulated potentials for both AT and CG 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.VerletListHadressTabulated.setPotentialAT(type1, type2, potential)
Sets the AT potential in VerletListHadressTabulated interaction for interacting 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.VerletListHadressTabulated.setPotentialCG(type1, type2, potential)
Sets the CG potential in VerletListHadressTabulated interaction for interacting 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.VerletListHadressCGTabulated(vl, fixedtupleList)
Defines only the CG part of a verletlist-based H-AdResS interaction using a tabulated 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.VerletListHadressCGTabulated.setPotential(type1, type2, potential)
Sets the CG potential in VerletListHadressCGTabulated interaction for interacting 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.VerletListHadressCGTabulated.getPotential(type1, type2)
Gets the CG potential in VerletListHadressCGTabulated interaction 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<Tabulated>
.. function:: espressopp.interaction.VerletListHadressCGTabulated.getVerletList()
Gets the verletlist used in VerletListHadressCGTabulated interaction.
:rtype: std::shared_ptr<VerletListAdress>
.. function:: espressopp.interaction.VerletListTabulated(vl)
Defines a verletlist-based interaction using a tabulated potential.
:param vl: Verletlist object
:type vl: std::shared_ptr<VerletList>
.. function:: espressopp.interaction.VerletListTabulated.getPotential(type1, type2)
Gets the tabulated interaction potential in VerletListTabulated 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<Tabulated>
.. function:: espressopp.interaction.VerletListTabulated.setPotential(type1, type2, potential)
Sets the tabulated interaction potential in VerletListTabulated for interacting 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.CellListTabulated(stor)
Defines a CellList-based interaction using a tabulated potential.
:param stor: storage object
:type stor: std::shared_ptr <storage::Storage>
.. function:: espressopp.interaction.CellListTabulated.setPotential(type1, type2, potential)
Sets the tabulated interaction potential in CellListTabulated for interacting 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.FixedPairListTabulated(system, vl, potential)
Defines a FixedPairList-based interaction using a tabulated potential.
:param system: system object
:param vl: FixedPairList list object
:param potential: tabulated potential object
:type system: std::shared_ptr<System>
:type vl: std::shared_ptr<FixedPairList>
:type potential: std::shared_ptr<Tabulated>
.. function:: espressopp.interaction.FixedPairListTabulated.setPotential(potential)
Sets the tabulated interaction potential in FixedPairListTabulated for interacting particles.
:param potential: tabulated potential object
:type potential: std::shared_ptr<Tabulated>
.. function:: espressopp.interaction.FixedPairListTypesTabulated(system, fpl)
:param system: The Espresso++ system object.
:type system: espressopp.System
:param fpl: The FixedPairList.
:type fpl: espressopp.FixedPairList
.. function:: espressopp.interaction.FixedPairListTypesTabulated.setPotential(type1, type2, potential)
Defines bond potential for interaction between particles of types type1-type2-type3.
:param type1: Type of particle 1.
:type type1: int
:param type2: Type of particle 2.
:type type2: int
:param potential: The potential to set up.
:type potential: espressopp.interaction.Potential
.. function:: espressopp.interaction.FixedPairListPIadressTabulated(system, fpl, fixedtupleList, potential, ntrotter, speedup)
Defines tabulated bonded pair potential for interactions based on the fixedtuplelist in the context of Path Integral AdResS. When the speedup flag is set,
it will use only the centroids in the classical region, otherwise all Trotter beads. In the quantum region, always all Trotter beads are used.
:param system: The Espresso++ system object.
:param fpl: The FixedPairList.
:param fixedtupleList: The FixedTupleListAdress object.
:param potential: The potential.
:param ntrotter: The Trotter number.
:param speedup: Boolean flag to decide whether to use centroids in classical region or all Trotter beads
:type system: espressopp.System
:type fpl: espressopp.FixedPairList
:type fixedtupleList: espressopp.FixedTupleListAdress
:type potential: espressopp.interaction.Potential
:type ntrotter: int
:type speedup: bool
.. function:: espressopp.interaction.FixedPairListPIadressTabulated.setPotential(potential)
Sets the potential.
:param potential: The potential object.
:type potential: espressopp.interaction.Potential
.. function:: espressopp.interaction.FixedPairListPIadressTabulated.getPotential()
Gets the potential.
:return: the potential
:rtype: std::shared_ptr < Potential >
.. function:: espressopp.interaction.FixedPairListPIadressTabulated.setFixedPairList(fpl)
Sets the FixedPairList.
:param fpl: The FixedPairList object.
:type fpl: espressopp.FixedPairList
.. function:: espressopp.interaction.FixedPairListPIadressTabulated.getFixedPairList()
Gets the FixedPairList.
:return: the FixedPairList
:rtype: std::shared_ptr < FixedPairList >
.. function:: espressopp.interaction.FixedPairListPIadressTabulated.setFixedTupleList(fixedtupleList)
Sets the FixedTupleList.
:param fixedtupleList: The FixedTupleListAdress object.
:type fixedtupleList: espressopp.FixedTupleListAdress
.. function:: espressopp.interaction.FixedPairListPIadressTabulated.getFixedTupleList()
Gets the FixedTupleList.
:return: the FixedTupleList
:rtype: std::shared_ptr < FixedTupleListAdress >
.. function:: espressopp.interaction.FixedPairListPIadressTabulated.setNTrotter(ntrotter)
Sets the Trotter number NTrotter.
:param ntrotter: The Trotter number.
:type ntrotter: int
.. function:: espressopp.interaction.FixedPairListPIadressTabulated.getNTrotter()
Gets the Trotter number NTrotter.
:param ntrotter: The Trotter number.
:type ntrotter: int
.. function:: espressopp.interaction.FixedPairListPIadressTabulated.setSpeedup(speedup)
Sets the speedup flag.
:param speedup: The speedup flag.
:type speedup: bool
.. function:: espressopp.interaction.FixedPairListPIadressTabulated.getSpeedup()
Gets the speedup flag.
:return: the speedup flag
:rtype: bool
.. function:: espressopp.interaction.VerletListPIadressTabulated(vl, fixedtupleList, ntrotter, speedup)
Defines a non-bonded interaction using an adaptive resolution VerletList in the context of Path Integral AdResS. Two different tabulated potentials can be specified: one, which is used in the quantum region, the other one in the classical region. The interpolation proceeds according to the Path Integral AdResS scheme (see J. Chem. Phys 147, 244104 (2017)). When the speedup flag is set,it will use only the centroids in the classical region, otherwise all Trotter beads. In the quantum region, always all Trotter beads are used.
:param vl: The AdResS VerletList.
:param fixedtupleList: The FixedTupleListAdress object.
:param ntrotter: The Trotter number.
:param speedup: Boolean flag to decide whether to use centroids in classical region or all Trotter beads
:type vl: espressopp.VerletListAdress
:type fixedtupleList: espressopp.FixedTupleListAdress
:type ntrotter: int
:type speedup: bool
.. function:: espressopp.interaction.VerletListPIadressTabulated.setPotentialQM(potential)
Sets the potential for the quantum region (has to be a tabulated one).
:param potential: The potential object.
:type potential: espressopp.interaction.Potential
.. function:: espressopp.interaction.VerletListPIadressTabulated.setPotentialCL(potential)
Sets the potential for the classical region (has to be a tabulated one).
:param potential: The potential object.
:type potential: espressopp.interaction.Potential
.. function:: espressopp.interaction.VerletListPIadressTabulated.setVerletList(vl)
Sets the VerletList.
:param vl: The VerletListAdress object.
:type vl: espressopp.VerletListAdress
.. function:: espressopp.interaction.VerletListPIadressTabulated.getVerletList()
Gets the VerletList.
:return: the Adress VerletList
:rtype: std::shared_ptr<VerletListAdress>
.. function:: espressopp.interaction.VerletListPIadressTabulated.setFixedTupleList(fixedtupleList)
Sets the FixedTupleList.
:param fixedtupleList: The FixedTupleListAdress object.
:type fixedtupleList: espressopp.FixedTupleListAdress
.. function:: espressopp.interaction.VerletListPIadressTabulated.getFixedTupleList()
Gets the FixedTupleList.
:return: the FixedTupleList
:rtype: std::shared_ptr < FixedTupleListAdress >
.. function:: espressopp.interaction.VerletListPIadressTabulated.setNTrotter(ntrotter)
Sets the Trotter number NTrotter.
:param ntrotter: The Trotter number.
:type ntrotter: int
.. function:: espressopp.interaction.VerletListPIadressTabulated.getNTrotter()
Gets the Trotter number NTrotter.
:return: the Trotter number
:rtype: int
.. function:: espressopp.interaction.VerletListPIadressTabulated.setSpeedup(speedup)
Sets the speedup flag.
:param speedup: The speedup flag.
:type speedup: bool
.. function:: espressopp.interaction.VerletListPIadressTabulated.getSpeedup()
Gets the speedup flag.
:return: the speedup flag
:rtype: bool
.. function:: espressopp.interaction.VerletListPIadressTabulatedLJ(vl, fixedtupleList, ntrotter, speedup)
Defines a non-bonded interaction using an adaptive resolution VerletList in the context of Path Integral AdResS. Two different potentials can be specified: one, which is used in the quantum region (tabulated), the other one in the classical region (Lennard-Jones type). The interpolation proceeds according to the Path Integral AdResS scheme (see J. Chem. Phys 147, 244104 (2017)). When the speedup flag is set,it will use only the centroids in the classical region, otherwise all Trotter beads. In the quantum region, always all Trotter beads are used.
:param vl: The AdResS VerletList.
:param fixedtupleList: The FixedTupleListAdress object.
:param ntrotter: The Trotter number.
:param speedup: Boolean flag to decide whether to use centroids in classical region or all Trotter beads
:type vl: espressopp.VerletListAdress
:type fixedtupleList: espressopp.FixedTupleListAdress
:type ntrotter: int
:type speedup: bool
.. function:: espressopp.interaction.VerletListPIadressTabulatedLJ.setPotentialQM(potential)
Sets the potential for the quantum region (has to be a tabulated one).
:param potential: The potential object.
:type potential: espressopp.interaction.Potential
.. function:: espressopp.interaction.VerletListPIadressTabulatedLJ.setPotentialCL(potential)
Sets the potential for the classical region (has to be a Lennard-Jones type one).
:param potential: The potential object.
:type potential: espressopp.interaction.Potential
.. function:: espressopp.interaction.VerletListPIadressTabulatedLJ.setVerletList(vl)
Sets the VerletList.
:param vl: The VerletListAdress object.
:type vl: espressopp.VerletListAdress
.. function:: espressopp.interaction.VerletListPIadressTabulatedLJ.getVerletList()
Gets the VerletList.
:return: the Adress VerletList
:rtype: std::shared_ptr<VerletListAdress>
.. function:: espressopp.interaction.VerletListPIadressTabulatedLJ.setFixedTupleList(fixedtupleList)
Sets the FixedTupleList.
:param fixedtupleList: The FixedTupleListAdress object.
:type fixedtupleList: espressopp.FixedTupleListAdress
.. function:: espressopp.interaction.VerletListPIadressTabulatedLJ.getFixedTupleList()
Gets the FixedTupleList.
:return: the FixedTupleList
:rtype: std::shared_ptr < FixedTupleListAdress >
.. function:: espressopp.interaction.VerletListPIadressTabulatedLJ.setNTrotter(ntrotter)
Sets the Trotter number NTrotter.
:param ntrotter: The Trotter number.
:type ntrotter: int
.. function:: espressopp.interaction.VerletListPIadressTabulatedLJ.getNTrotter()
Gets the Trotter number NTrotter.
:return: the Trotter number
:rtype: int
.. function:: espressopp.interaction.VerletListPIadressTabulatedLJ.setSpeedup(speedup)
Sets the speedup flag.
:param speedup: The speedup flag.
:type speedup: bool
.. function:: espressopp.interaction.VerletListPIadressTabulatedLJ.getSpeedup()
Gets the speedup flag.
:return: the speedup flag
:rtype: bool
.. function:: espressopp.interaction.VerletListPIadressNoDriftTabulated(vl, fixedtupleList, ntrotter, speedup)
Defines a non-bonded interaction using an adaptive resolution VerletList in the context of Path Integral AdResS. One tabulated potential can be specified, which is used thoughout the whole system. Hence, only the quantumness of the particles changes, but not the forcefield (see J. Chem. Phys 147, 244104 (2017)). When the speedup flag is set,it will use only the centroids in the classical region, otherwise all Trotter beads. In the quantum region, always all Trotter beads are used.
:param vl: The AdResS VerletList.
:param fixedtupleList: The FixedTupleListAdress object.
:param ntrotter: The Trotter number.
:param speedup: Boolean flag to decide whether to use centroids in classical region or all Trotter beads
:type vl: espressopp.VerletListAdress
:type fixedtupleList: espressopp.FixedTupleListAdress
:type ntrotter: int
:type speedup: bool
.. function:: espressopp.interaction.VerletListPIadressNoDriftTabulated.setPotential(potential)
Sets the potential which is used throughout the whole system (has to be a tabulated one).
:param potential: The potential object.
:type potential: espressopp.interaction.Potential
.. function:: espressopp.interaction.VerletListPIadressNoDriftTabulated.setVerletList(vl)
Sets the VerletList.
:param vl: The VerletListAdress object.
:type vl: espressopp.VerletListAdress
.. function:: espressopp.interaction.VerletListPIadressNoDriftTabulated.getVerletList()
Gets the VerletList.
:return: the Adress VerletList
:rtype: std::shared_ptr<VerletListAdress>
.. function:: espressopp.interaction.VerletListPIadressNoDriftTabulated.setFixedTupleList(fixedtupleList)
Sets the FixedTupleList.
:param fixedtupleList: The FixedTupleListAdress object.
:type fixedtupleList: espressopp.FixedTupleListAdress
.. function:: espressopp.interaction.VerletListPIadressNoDriftTabulated.getFixedTupleList()
Gets the FixedTupleList.
:return: the FixedTupleList
:rtype: std::shared_ptr < FixedTupleListAdress >
.. function:: espressopp.interaction.VerletListPIadressNoDriftTabulated.setNTrotter(ntrotter)
Sets the Trotter number NTrotter.
:param ntrotter: The Trotter number.
:type ntrotter: int
.. function:: espressopp.interaction.VerletListPIadressNoDriftTabulated.getNTrotter()
Gets the Trotter number NTrotter.
:return: the Trotter number
:rtype: int
.. function:: espressopp.interaction.VerletListPIadressNoDriftTabulated.setSpeedup(speedup)
Sets the speedup flag.
:param speedup: The speedup flag.
:type speedup: bool
.. function:: espressopp.interaction.VerletListPIadressNoDriftTabulated.getSpeedup()
Gets the speedup flag.
:return: the speedup flag
:rtype: bool
"""
# -*- coding: iso-8859-1 -*-
from espressopp import pmi, infinity
from espressopp.esutil import *
from espressopp.interaction.Potential import *
from espressopp.interaction.Interaction import *
from _espressopp import interaction_Tabulated, \
interaction_VerletListTabulated, \
interaction_VerletListAdressTabulated, \
interaction_VerletListAdressCGTabulated, \
interaction_VerletListHadressTabulated, \
interaction_VerletListHadressCGTabulated, \
interaction_VerletListPIadressTabulated, \
interaction_VerletListPIadressTabulatedLJ, \
interaction_VerletListPIadressNoDriftTabulated, \
interaction_CellListTabulated, \
interaction_FixedPairListTabulated, \
interaction_FixedPairListTypesTabulated, \
interaction_FixedPairListPIadressTabulated
class TabulatedLocal(PotentialLocal, interaction_Tabulated):
def __init__(self, itype, filename, cutoff=infinity):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_Tabulated, itype, filename, cutoff)
class VerletListAdressCGTabulatedLocal(InteractionLocal, interaction_VerletListAdressCGTabulated):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListAdressCGTabulated, 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 VerletListAdressTabulatedLocal(InteractionLocal, interaction_VerletListAdressTabulated):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListAdressTabulated, 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 VerletListHadressCGTabulatedLocal(InteractionLocal, interaction_VerletListHadressCGTabulated):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListHadressCGTabulated, 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 VerletListHadressTabulatedLocal(InteractionLocal, interaction_VerletListHadressTabulated):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListHadressTabulated, 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 VerletListPIadressTabulatedLocal(InteractionLocal, interaction_VerletListPIadressTabulated):
def __init__(self, vl, fixedtupleList, ntrotter, speedup):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListPIadressTabulated, vl, fixedtupleList, ntrotter, speedup)
def setPotentialQM(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialQM(self, type1, type2, potential)
def setPotentialCL(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialCL(self, type1, type2, potential)
def setVerletList(self, vl):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setVerletList(self, vl)
def getVerletList(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getVerletList(self)
def setFixedTupleList(self, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setFixedTupleList(self, fixedtupleList)
def getFixedTupleList(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.getFixedTupleList(self)
def setNTrotter(self, ntrotter):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setNTrotter(self, ntrotter)
def getNTrotter(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.getNTrotter(self)
def setSpeedup(self, speedup):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setSpeedup(self, speedup)
def getSpeedup(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.getSpeedup(self)
class VerletListPIadressTabulatedLJLocal(InteractionLocal, interaction_VerletListPIadressTabulatedLJ):
def __init__(self, vl, fixedtupleList, ntrotter, speedup):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListPIadressTabulatedLJ, vl, fixedtupleList, ntrotter, speedup)
def setPotentialQM(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialQM(self, type1, type2, potential)
def setPotentialCL(self, type1, type2, potential):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setPotentialCL(self, type1, type2, potential)
def setVerletList(self, vl):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setVerletList(self, vl)
def getVerletList(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getVerletList(self)
def setFixedTupleList(self, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setFixedTupleList(self, fixedtupleList)
def getFixedTupleList(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.getFixedTupleList(self)
def setNTrotter(self, ntrotter):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setNTrotter(self, ntrotter)
def getNTrotter(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.getNTrotter(self)
def setSpeedup(self, speedup):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setSpeedup(self, speedup)
def getSpeedup(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.getSpeedup(self)
class VerletListPIadressNoDriftTabulatedLocal(InteractionLocal, interaction_VerletListPIadressNoDriftTabulated):
def __init__(self, vl, fixedtupleList, ntrotter, speedup):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListPIadressNoDriftTabulated, vl, fixedtupleList, ntrotter, speedup)
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 setVerletList(self, vl):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setVerletList(self, vl)
def getVerletList(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getVerletList(self)
def setFixedTupleList(self, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setFixedTupleList(self, fixedtupleList)
def getFixedTupleList(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.getFixedTupleList(self)
def setNTrotter(self, ntrotter):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setNTrotter(self, ntrotter)
def getNTrotter(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.getNTrotter(self)
def setSpeedup(self, speedup):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setSpeedup(self, speedup)
def getSpeedup(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.getSpeedup(self)
class VerletListTabulatedLocal(InteractionLocal, interaction_VerletListTabulated):
def __init__(self, vl):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListTabulated, 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)
class CellListTabulatedLocal(InteractionLocal, interaction_CellListTabulated):
def __init__(self, stor):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_CellListTabulated, 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 FixedPairListTabulatedLocal(InteractionLocal, interaction_FixedPairListTabulated):
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_FixedPairListTabulated, 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)
class FixedPairListTypesTabulatedLocal(InteractionLocal, interaction_FixedPairListTypesTabulated):
def __init__(self, system, vl):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_FixedPairListTypesTabulated, 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 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 FixedPairListPIadressTabulatedLocal(InteractionLocal, interaction_FixedPairListPIadressTabulated):
def __init__(self, system, fpl, fixedtupleList, potential, ntrotter, speedup):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_FixedPairListPIadressTabulated, system, fpl, fixedtupleList, potential, ntrotter, speedup)
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, fpl):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setFixedPairList(self, fpl)
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 setFixedTupleList(self, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setFixedTupleList(self, fixedtupleList)
def getFixedTupleList(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.getFixedTupleList(self)
def setNTrotter(self, ntrotter):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setNTrotter(self, ntrotter)
def getNTrotter(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.getNTrotter(self)
def setSpeedup(self, speedup):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.setSpeedup(self, speedup)
def getSpeedup(self):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
self.cxxclass.getSpeedup(self)
if pmi.isController:
class Tabulated(Potential):
'The Tabulated potential.'
pmiproxydefs = dict(
cls = 'espressopp.interaction.TabulatedLocal',
pmiproperty = ['itype', 'filename', 'cutoff']
)
class VerletListAdressCGTabulated(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListAdressCGTabulatedLocal',
pmicall = ['setPotential', 'getPotential', 'getVerletList']
)
class VerletListAdressTabulated(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListAdressTabulatedLocal',
pmicall = ['setPotentialAT', 'setPotentialCG']
)
class VerletListHadressCGTabulated(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListHadressCGTabulatedLocal',
pmicall = ['setPotential', 'getPotential', 'getVerletList']
)
class VerletListHadressTabulated(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListHadressTabulatedLocal',
pmicall = ['setPotentialAT', 'setPotentialCG']
)
class VerletListPIadressTabulated(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListPIadressTabulatedLocal',
pmicall = ['setPotentialQM','setPotentialCL','setVerletList', 'getVerletList', 'setFixedTupleList', 'getFixedTupleList', 'setNTrotter', 'getNTrotter', 'setSpeedup', 'getSpeedup']
)
class VerletListPIadressTabulatedLJ(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListPIadressTabulatedLJLocal',
pmicall = ['setPotentialQM','setPotentialCL','setVerletList', 'getVerletList', 'setFixedTupleList', 'getFixedTupleList', 'setNTrotter', 'getNTrotter', 'setSpeedup', 'getSpeedup']
)
class VerletListPIadressNoDriftTabulated(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListPIadressNoDriftTabulatedLocal',
pmicall = ['setPotential','setVerletList', 'getVerletList', 'setFixedTupleList', 'getFixedTupleList', 'setNTrotter', 'getNTrotter', 'setSpeedup', 'getSpeedup']
)
class VerletListTabulated(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListTabulatedLocal',
pmicall = ['setPotential','getPotential']
)
class CellListTabulated(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.CellListTabulatedLocal',
pmicall = ['setPotential']
)
class FixedPairListTabulated(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.FixedPairListTabulatedLocal',
pmicall = ['setPotential', 'setFixedPairList', 'getFixedPairList']
)
class FixedPairListTypesTabulated(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.FixedPairListTypesTabulatedLocal',
pmicall = ['setPotential','getPotential','setFixedPairList','getFixedPairList']
)
class FixedPairListPIadressTabulated(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.FixedPairListPIadressTabulatedLocal',
pmicall = ['setPotential', 'getPotential', 'setFixedPairList', 'getFixedPairList', 'setFixedTupleList', 'getFixedTupleList', 'setNTrotter', 'getNTrotter', 'setSpeedup', 'getSpeedup']
)