espressopp/espressopp

#  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.Quartic
******************************

This class provides methods to compute forces and energies of
the Quartic potential.

.. math::

        U=\frac{K}{4} \left(d^2 - r_0^2 \right)^2






.. function:: espressopp.interaction.Quartic(K, r0, cutoff, shift)

                :param K: (default: 1.0)
                :param r0: (default: 0.0)
                :param cutoff: (default: infinity)
                :param shift: (default: 0.0)
                :type K: real
                :type r0: real
                :type cutoff:
                :type shift: real

.. function:: espressopp.interaction.FixedPairListQuartic(system, vl, potential)

                :param system:
                :param vl:
                :param potential:
                :type system:
                :type vl:
                :type potential:

.. function:: espressopp.interaction.FixedPairListQuartic.getFixedPairList()

                :rtype: A Python list of lists.

.. function:: espressopp.interaction.FixedPairListQuartic.setFixedPairList(fixedpairlist)

                :param fixedpairlist:
                :type fixedpairlist:

.. function:: espressopp.interaction.FixedPairListQuartic.setPotential(type1, type2, potential)

                :param type1:
                :param type2:
                :param potential:
                :type type1:
                :type type2:
                :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_Quartic, interaction_FixedPairListQuartic

class QuarticLocal(PotentialLocal, interaction_Quartic):

    def __init__(self, K=1.0, r0=0.0,
                 cutoff=infinity, shift=0.0):
        """Initialize the local Quartic object."""
        if not (pmi._PMIComm and pmi._PMIComm.isActive()) or pmi._MPIcomm.rank in pmi._PMIComm.getMPIcpugroup():
            if shift == "auto":
                cxxinit(self, interaction_Quartic, K, r0, cutoff)
            else:
                cxxinit(self, interaction_Quartic, K, r0, cutoff, shift)

class FixedPairListQuarticLocal(InteractionLocal, interaction_FixedPairListQuartic):

    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_FixedPairListQuartic, system, vl, potential)

    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 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)

if pmi.isController:
    class Quartic(Potential):
        'The Quartic potential.'
        pmiproxydefs = dict(
            cls = 'espressopp.interaction.QuarticLocal',
            pmiproperty = ['K', 'r0']
            )

    class FixedPairListQuartic(Interaction, metaclass=pmi.Proxy):
        pmiproxydefs = dict(
            cls =  'espressopp.interaction.FixedPairListQuarticLocal',
            pmicall = ['setPotential','getPotential','setFixedPairList','getFixedPairList']
            )