src/interaction/LennardJonesCapped.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.LennardJonesCapped
*****************************************
.. 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.LennardJonesCapped(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.VerletListLennardJonesCapped(vl)
:param vl:
:type vl:
.. function:: espressopp.interaction.VerletListLennardJonesCapped.getPotential(type1, type2)
:param type1:
:param type2:
:type type1:
:type type2:
:rtype:
.. function:: espressopp.interaction.VerletListLennardJonesCapped.setPotential(type1, type2, potential)
:param type1:
:param type2:
:param potential:
:type type1:
:type type2:
:type potential:
.. function:: espressopp.interaction.VerletListAdressLennardJonesCapped(vl, fixedtupleList)
:param vl:
:param fixedtupleList:
:type vl:
:type fixedtupleList:
.. function:: espressopp.interaction.VerletListAdressLennardJonesCapped.getPotentialAT(type1, type2)
:param type1:
:param type2:
:type type1:
:type type2:
:rtype:
.. function:: espressopp.interaction.VerletListAdressLennardJonesCapped.getPotentialCG(type1, type2)
:param type1:
:param type2:
:type type1:
:type type2:
:rtype:
.. function:: espressopp.interaction.VerletListAdressLennardJonesCapped.setPotentialAT(type1, type2, potential)
:param type1:
:param type2:
:param potential:
:type type1:
:type type2:
:type potential:
.. function:: espressopp.interaction.VerletListAdressLennardJonesCapped.setPotentialCG(type1, type2, potential)
:param type1:
:param type2:
:param potential:
:type type1:
:type type2:
:type potential:
.. function:: espressopp.interaction.VerletListHadressLennardJonesCapped(vl, fixedtupleList)
:param vl:
:param fixedtupleList:
:type vl:
:type fixedtupleList:
.. function:: espressopp.interaction.VerletListHadressLennardJonesCapped.getPotentialAT(type1, type2)
:param type1:
:param type2:
:type type1:
:type type2:
:rtype:
.. function:: espressopp.interaction.VerletListHadressLennardJonesCapped.getPotentialCG(type1, type2)
:param type1:
:param type2:
:type type1:
:type type2:
:rtype:
.. function:: espressopp.interaction.VerletListHadressLennardJonesCapped.setPotentialAT(type1, type2, potential)
:param type1:
:param type2:
:param potential:
:type type1:
:type type2:
:type potential:
.. function:: espressopp.interaction.VerletListHadressLennardJonesCapped.setPotentialCG(type1, type2, potential)
:param type1:
:param type2:
:param potential:
:type type1:
:type type2:
:type potential:
.. function:: espressopp.interaction.CellListLennardJonesCapped(stor)
:param stor:
:type stor:
.. function:: espressopp.interaction.CellListLennardJonesCapped.getPotential(type1, type2)
:param type1:
:param type2:
:type type1:
:type type2:
:rtype:
.. function:: espressopp.interaction.CellListLennardJonesCapped.setPotential(type1, type2, potential)
:param type1:
:param type2:
:param potential:
:type type1:
:type type2:
:type potential:
.. function:: espressopp.interaction.FixedPairListLennardJonesCapped(system, vl, potential)
:param system:
:param vl:
:param potential:
:type system:
:type vl:
:type potential:
.. function:: espressopp.interaction.FixedPairListLennardJonesCapped.getPotential()
:rtype:
.. function:: espressopp.interaction.FixedPairListLennardJonesCapped.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_LennardJonesCapped, \
interaction_VerletListLennardJonesCapped, \
interaction_VerletListAdressLennardJonesCapped, \
interaction_VerletListHadressLennardJonesCapped, \
interaction_CellListLennardJonesCapped, \
interaction_FixedPairListLennardJonesCapped
class LennardJonesCappedLocal(PotentialLocal, interaction_LennardJonesCapped):
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_LennardJonesCapped,
epsilon, sigma, cutoff, caprad)
else:
cxxinit(self, interaction_LennardJonesCapped,
epsilon, sigma, cutoff, caprad, shift)
class VerletListLennardJonesCappedLocal(InteractionLocal, interaction_VerletListLennardJonesCapped):
def __init__(self, vl):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListLennardJonesCapped, 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 VerletListAdressLennardJonesCappedLocal(InteractionLocal, interaction_VerletListAdressLennardJonesCapped):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListAdressLennardJonesCapped, 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 VerletListHadressLennardJonesCappedLocal(InteractionLocal, interaction_VerletListHadressLennardJonesCapped):
def __init__(self, vl, fixedtupleList):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_VerletListHadressLennardJonesCapped, 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 CellListLennardJonesCappedLocal(InteractionLocal, interaction_CellListLennardJonesCapped):
def __init__(self, stor):
if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
cxxinit(self, interaction_CellListLennardJonesCapped, 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 FixedPairListLennardJonesCappedLocal(InteractionLocal, interaction_FixedPairListLennardJonesCapped):
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_FixedPairListLennardJonesCapped, 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 LennardJonesCapped(Potential):
'The Lennard-Jones potential.'
pmiproxydefs = dict(
cls = 'espressopp.interaction.LennardJonesCappedLocal',
pmiproperty = ['epsilon', 'sigma', 'cutoff', 'caprad']
)
class VerletListLennardJonesCapped(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListLennardJonesCappedLocal',
pmicall = ['setPotential', 'getPotential']
)
class VerletListAdressLennardJonesCapped(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListAdressLennardJonesCappedLocal',
pmicall = ['setPotentialAT', 'setPotentialCG', 'getPotentialAT', 'getPotentialCG']
)
class VerletListHadressLennardJonesCapped(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.VerletListHadressLennardJonesCappedLocal',
pmicall = ['setPotentialAT', 'setPotentialCG', 'getPotentialAT', 'getPotentialCG']
)
class CellListLennardJonesCapped(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.CellListLennardJonesCappedLocal',
pmicall = ['setPotential', 'getPotential']
)
class FixedPairListLennardJonesCapped(Interaction, metaclass=pmi.Proxy):
pmiproxydefs = dict(
cls = 'espressopp.interaction.FixedPairListLennardJonesCappedLocal',
pmicall = ['setPotential']
)