src/interaction/LennardJonesEnergyCapped.py
# Copyright (C) 2012,2013
# 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.LennardJonesEnergyCapped
***********************************************
.. math::
V(r) = 4 \varepsilon \left[ \left( \frac{\sigma}{r} \right)^{12} -
\left( \frac{\sigma}{r} \right)^{6} \right]
where `r` is either the distance or the capped distance, depending on which is
greater.
.. function:: espressopp.interaction.LennardJonesEnergyCapped(epsilon, sigma, cutoff, caprad, shift)
:param epsilon: (default: 1.0)
:param sigma: (default: 1.0)
:param cutoff: (default: infinity)
:param caprad: (default: 0.0)
:param shift: (default: "auto")
:type epsilon: real
:type sigma: real
:type cutoff:
:type caprad: real
:type shift:
.. function:: espressopp.interaction.VerletListLennardJonesEnergyCapped(vl)
:param vl:
:type vl:
.. function:: espressopp.interaction.VerletListLennardJonesEnergyCapped.getPotential(type1, type2)
:param type1:
:param type2:
:type type1:
:type type2:
:rtype:
.. function:: espressopp.interaction.VerletListLennardJonesEnergyCapped.setPotential(type1, type2, potential)
:param type1:
:param type2:
:param potential:
:type type1:
:type type2:
:type potential:
.. function:: espressopp.interaction.VerletListAdressLennardJonesEnergyCapped(vl, fixedtupleList)
:param vl:
:param fixedtupleList:
:type vl:
:type fixedtupleList:
.. function:: espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.getPotentialAT(type1, type2)
:param type1:
:param type2:
:type type1:
:type type2:
:rtype:
.. function:: espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.getPotentialCG(type1, type2)
:param type1:
:param type2:
:type type1:
:type type2:
:rtype:
.. function:: espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.setPotentialAT(type1, type2, potential)
:param type1:
:param type2:
:param potential:
:type type1:
:type type2:
:type potential:
.. function:: espressopp.interaction.VerletListAdressLennardJonesEnergyCapped.setPotentialCG(type1, type2, potential)
:param type1:
:param type2:
:param potential:
:type type1:
:type type2:
:type potential:
.. function:: espressopp.interaction.VerletListHadressLennardJonesEnergyCapped(vl, fixedtupleList)
:param vl:
:param fixedtupleList:
:type vl:
:type fixedtupleList:
.. function:: espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.getPotentialAT(type1, type2)
:param type1:
:param type2:
:type type1:
:type type2:
:rtype:
.. function:: espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.getPotentialCG(type1, type2)
:param type1:
:param type2:
:type type1:
:type type2:
:rtype:
.. function:: espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.setPotentialAT(type1, type2, potential)
:param type1:
:param type2:
:param potential:
:type type1:
:type type2:
:type potential:
.. function:: espressopp.interaction.VerletListHadressLennardJonesEnergyCapped.setPotentialCG(type1, type2, potential)
:param type1:
:param type2:
:param potential:
:type type1:
:type type2:
:type potential:
.. function:: espressopp.interaction.CellListLennardJonesEnergyCapped(stor)
:param stor:
:type stor:
.. function:: espressopp.interaction.CellListLennardJonesEnergyCapped.getPotential(type1, type2)
:param type1:
:param type2:
:type type1:
:type type2:
:rtype:
.. function:: espressopp.interaction.CellListLennardJonesEnergyCapped.setPotential(type1, type2, potential)
:param type1:
:param type2:
:param potential:
:type type1:
:type type2:
:type potential:
.. function:: espressopp.interaction.FixedPairListLennardJonesEnergyCapped(system, vl, potential)
:param system:
:param vl:
:param potential:
:type system:
:type vl:
:type potential:
.. function:: espressopp.interaction.FixedPairListLennardJonesEnergyCapped.getPotential()
:rtype:
.. function:: espressopp.interaction.FixedPairListLennardJonesEnergyCapped.setPotential(potential)
:param potential:
:type potential:
"""
from espressopp import pmi, infinity
from espressopp.esutil import *
from espressopp.interaction.Potential import *
from espressopp.interaction.Interaction import *
from _espressopp import interaction_LennardJonesEnergyCapped, \
interaction_VerletListLennardJonesEnergyCapped, \
interaction_VerletListAdressLennardJonesEnergyCapped, \
interaction_VerletListHadressLennardJonesEnergyCapped, \
interaction_CellListLennardJonesEnergyCapped, \
interaction_FixedPairListLennardJonesEnergyCapped
class LennardJonesEnergyCappedLocal(PotentialLocal, interaction_LennardJonesEnergyCapped):
def __init__(self, epsilon=1.0, sigma=1.0,
cutoff=infinity, caprad=0.0 ,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_LennardJonesEnergyCapped,
epsilon, sigma, cutoff, caprad)
else:
cxxinit(self, interaction_LennardJonesEnergyCapped,
epsilon, sigma, cutoff, caprad, shift)
class VerletListLennardJonesEnergyCappedLocal(InteractionLocal, interaction_VerletListLennardJonesEnergyCapped):
def __init__(self, vl):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListLennardJonesEnergyCapped, 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 VerletListAdressLennardJonesEnergyCappedLocal(InteractionLocal, interaction_VerletListAdressLennardJonesEnergyCapped):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListAdressLennardJonesEnergyCapped, 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)
def getPotentialAT(self, type1, type2):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getPotentialAT(self, type1, type2)
def getPotentialCG(self, type1, type2):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getPotentialCG(self, type1, type2)
class VerletListHadressLennardJonesEnergyCappedLocal(InteractionLocal, interaction_VerletListHadressLennardJonesEnergyCapped):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListHadressLennardJonesEnergyCapped, 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)
def getPotentialAT(self, type1, type2):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getPotentialAT(self, type1, type2)
def getPotentialCG(self, type1, type2):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
return self.cxxclass.getPotentialCG(self, type1, type2)
class CellListLennardJonesEnergyCappedLocal(InteractionLocal, interaction_CellListLennardJonesEnergyCapped):
def __init__(self, stor):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_CellListLennardJonesEnergyCapped, 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)
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 FixedPairListLennardJonesEnergyCappedLocal(InteractionLocal, interaction_FixedPairListLennardJonesEnergyCapped):
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_FixedPairListLennardJonesEnergyCapped, 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)
if pmi.isController:
class LennardJonesEnergyCapped(Potential):
'The Lennard-Jones potential.'
pmiproxydefs = dict(
cls = 'espressopp.interaction.LennardJonesEnergyCappedLocal',
pmiproperty = ['epsilon', 'sigma', 'cutoff', 'caprad']
)
class VerletListLennardJonesEnergyCapped(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListLennardJonesEnergyCappedLocal',
pmicall = ['setPotential', 'getPotential']
)
class VerletListAdressLennardJonesEnergyCapped(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListAdressLennardJonesEnergyCappedLocal',
pmicall = ['setPotentialAT', 'setPotentialCG', 'getPotentialAT', 'getPotentialCG']
)
class VerletListHadressLennardJonesEnergyCapped(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListHadressLennardJonesEnergyCappedLocal',
pmicall = ['setPotentialAT', 'setPotentialCG', 'getPotentialAT', 'getPotentialCG']
)
class CellListLennardJonesEnergyCapped(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.CellListLennardJonesEnergyCappedLocal',
pmicall = ['setPotential', 'getPotential']
)
class FixedPairListLennardJonesEnergyCapped(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.FixedPairListLennardJonesEnergyCappedLocal',
pmicall = ['setPotential']
)