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forces.py
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Fri, Aug 9, 20:32

forces.py
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"""Deals with creating the forcefield class.
Copyright (C) 2013, Joshua More and Michele Ceriotti
This program 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.
This program 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/>.
Classes:
InputForces: Deals with creating all the forcefield objects.
InputForceBeads: Base class to deal with one particular forcefield object.
InputFBSocket: Deals with creating a forcefield using sockets.
"""
__all__ = ['InputForces', 'InputForceBeads', "InputFBSocket"]
from copy import copy
from ipi.engine.forces import *
from ipi.inputs.interface import InputInterfaceSocket
from ipi.utils.inputvalue import *
class InputForceBeads(Input):
"""ForceBeads input class.
Handles generating one instance of a particular forcefield class from the xml
input file, and generating the xml checkpoint tags and data from an
instance of the object.
Attributes:
nbeads: The number of beads that the forcefield will be evaluated on.
weight: A scaling factor for the contribution from this forcefield.
"""
attribs = { "nbeads" : ( InputAttribute, { "dtype" : int,
"default" : 0,
"help" : "If the forcefield is to be evaluated on a contracted ring polymer, this gives the number of beads that are used. If not specified, the forcefield will be evaluated on the full ring polymer." } ),
"weight" : ( InputAttribute, { "dtype" : float,
"default" : 1.0,
"help" : "A scaling factor for this forcefield, to be applied before adding the force calculated by this forcefield to the total force." } )
}
default_help = "Base class that deals with the assigning of force calculation jobs and collecting the data."
default_label = "FORCEBEADS"
def store(self, forceb):
"""Takes a ForceBeads instance and stores a minimal representation of it.
Args:
forceb: A ForceBeads object.
"""
Input.store(self,forceb)
self.nbeads.store(forceb.nbeads)
self.weight.store(forceb.weight)
def fetch(self):
"""Creates a ForceBeads object.
Returns:
A ForceBeads object.
"""
super(InputForceBeads,self).fetch()
return ForceBeads(model=ForceField(), nbeads=self.nbeads.fetch(), weight=self.weight.fetch())
def check(self):
"""Checks for optional parameters."""
super(InputForceBeads,self).check()
if self.nbeads.fetch() < 0:
raise ValueError("The forces must be evaluated over a positive number of beads.")
class InputFBSocket(InputForceBeads, InputInterfaceSocket):
"""Creates a ForceBeads object with a socket interface.
Handles generating one instance of a socket interface forcefield class.
Shares its attributes between InputForceBeads, which deals with creating the
forcefield, and InputInterfaceSocket, which deals with creating the socket
interface.
"""
attribs = copy(InputInterfaceSocket.attribs)
attribs.update(InputForceBeads.attribs)
default_help = "Deals with the assigning of force calculation jobs to different driver codes, and collecting the data, using a socket for the data communication."
default_label = "SOCKET"
def store(self, forceb):
"""Takes a ForceField instance and stores a minimal representation of it.
Args:
forceb: A ForceBeads object with a FFSocket forcemodel object.
"""
if (not type(forceb.f_model) is FFSocket):
raise TypeError("The type " + type(forceb.f_model).__name__ + " is not a valid socket forcefield")
InputForceBeads.store(self,forceb)
InputInterfaceSocket.store(self,forceb.f_model.socket)
def fetch(self):
"""Creates a ForceBeads object.
Returns:
A ForceBeads object with the correct socket parameters.
"""
return ForceBeads(model=FFSocket( interface=InputInterfaceSocket.fetch(self) ),nbeads=self.nbeads.fetch(),weight=self.weight.fetch() )
def check(self):
"""Deals with optional parameters."""
InputInterfaceSocket.check(self)
InputForceBeads.check(self)
class InputForces(Input):
"""Deals with creating all the forcefield objects required in the
simulation.
Dynamic fields:
socket: Socket object to create the server socket.
"""
#At the moment only socket driver codes implemented, other types
#could be used in principle
dynamic = { "socket" : (InputFBSocket, { "help" : InputFBSocket.default_help } )
}
default_help = "Deals with creating all the necessary forcefield objects."
default_label = "FORCES"
def fetch(self):
"""Returns a list of the output objects included in this dynamic
container.
Returns:
A list of tuples, with each tuple being of the form ('type', 'object'),
where 'type' is the type of forcefield, and 'object' is a
"""
super(InputForces, self).fetch()
flist = [ (n, f.fetch()) for (n, f) in self.extra ]
return flist
def store(self, flist):
"""Stores a list of the output objects, creating a sequence of
dynamic containers.
Args:
flist: A list of tuples, with each tuple being of the form
('type', 'object') where 'type' is the type of forcefield
and 'object' is a forcefield object of that type.
"""
super(InputForces, self).store()
self.extra = []
for el in flist:
if el[0]=="socket":
iff = InputFBSocket()
iff.store(el[1])
self.extra.append(("socket", iff))

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