177 lines
6.0 KiB
Python
177 lines
6.0 KiB
Python
"""Deals with creating the forcefield class.
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Copyright (C) 2013, Joshua More and Michele Ceriotti
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This program is free software: you can redistribute it and/or modify
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it under the terms of the GNU General Public License as published by
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the Free Software Foundation, either version 3 of the License, or
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(at your option) any later version.
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This program is distributed in the hope that it will be useful,
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but WITHOUT ANY WARRANTY; without even the implied warranty of
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MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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GNU General Public License for more details.
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You should have received a copy of the GNU General Public License
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along with this program. If not, see <http.//www.gnu.org/licenses/>.
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Classes:
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InputForces: Deals with creating all the forcefield objects.
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InputForceBeads: Base class to deal with one particular forcefield object.
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InputFBSocket: Deals with creating a forcefield using sockets.
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"""
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__all__ = ['InputForces', 'InputForceBeads', "InputFBSocket"]
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from copy import copy
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from ipi.engine.forces import *
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from ipi.inputs.interface import InputInterfaceSocket
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from ipi.utils.inputvalue import *
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class InputForceBeads(Input):
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"""ForceBeads input class.
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Handles generating one instance of a particular forcefield class from the xml
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input file, and generating the xml checkpoint tags and data from an
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instance of the object.
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Attributes:
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nbeads: The number of beads that the forcefield will be evaluated on.
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weight: A scaling factor for the contribution from this forcefield.
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"""
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attribs = { "nbeads" : ( InputAttribute, { "dtype" : int,
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"default" : 0,
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"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." } ),
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"weight" : ( InputAttribute, { "dtype" : float,
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"default" : 1.0,
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"help" : "A scaling factor for this forcefield, to be applied before adding the force calculated by this forcefield to the total force." } )
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}
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default_help = "Base class that deals with the assigning of force calculation jobs and collecting the data."
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default_label = "FORCEBEADS"
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def store(self, forceb):
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"""Takes a ForceBeads instance and stores a minimal representation of it.
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Args:
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forceb: A ForceBeads object.
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"""
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Input.store(self,forceb)
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self.nbeads.store(forceb.nbeads)
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self.weight.store(forceb.weight)
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def fetch(self):
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"""Creates a ForceBeads object.
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Returns:
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A ForceBeads object.
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"""
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super(InputForceBeads,self).fetch()
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return ForceBeads(model=ForceField(), nbeads=self.nbeads.fetch(), weight=self.weight.fetch())
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def check(self):
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"""Checks for optional parameters."""
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super(InputForceBeads,self).check()
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if self.nbeads.fetch() < 0:
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raise ValueError("The forces must be evaluated over a positive number of beads.")
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class InputFBSocket(InputForceBeads, InputInterfaceSocket):
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"""Creates a ForceBeads object with a socket interface.
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Handles generating one instance of a socket interface forcefield class.
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Shares its attributes between InputForceBeads, which deals with creating the
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forcefield, and InputInterfaceSocket, which deals with creating the socket
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interface.
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"""
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attribs = copy(InputInterfaceSocket.attribs)
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attribs.update(InputForceBeads.attribs)
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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."
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default_label = "SOCKET"
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def store(self, forceb):
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"""Takes a ForceField instance and stores a minimal representation of it.
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Args:
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forceb: A ForceBeads object with a FFSocket forcemodel object.
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"""
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if (not type(forceb.f_model) is FFSocket):
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raise TypeError("The type " + type(forceb.f_model).__name__ + " is not a valid socket forcefield")
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InputForceBeads.store(self,forceb)
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InputInterfaceSocket.store(self,forceb.f_model.socket)
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def fetch(self):
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"""Creates a ForceBeads object.
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Returns:
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A ForceBeads object with the correct socket parameters.
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"""
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return ForceBeads(model=FFSocket( interface=InputInterfaceSocket.fetch(self) ),nbeads=self.nbeads.fetch(),weight=self.weight.fetch() )
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def check(self):
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"""Deals with optional parameters."""
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InputInterfaceSocket.check(self)
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InputForceBeads.check(self)
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class InputForces(Input):
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"""Deals with creating all the forcefield objects required in the
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simulation.
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Dynamic fields:
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socket: Socket object to create the server socket.
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"""
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#At the moment only socket driver codes implemented, other types
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#could be used in principle
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dynamic = { "socket" : (InputFBSocket, { "help" : InputFBSocket.default_help } )
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}
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default_help = "Deals with creating all the necessary forcefield objects."
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default_label = "FORCES"
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def fetch(self):
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"""Returns a list of the output objects included in this dynamic
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container.
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Returns:
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A list of tuples, with each tuple being of the form ('type', 'object'),
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where 'type' is the type of forcefield, and 'object' is a
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"""
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super(InputForces, self).fetch()
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flist = [ (n, f.fetch()) for (n, f) in self.extra ]
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return flist
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def store(self, flist):
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"""Stores a list of the output objects, creating a sequence of
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dynamic containers.
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Args:
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flist: A list of tuples, with each tuple being of the form
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('type', 'object') where 'type' is the type of forcefield
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and 'object' is a forcefield object of that type.
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"""
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super(InputForces, self).store()
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self.extra = []
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for el in flist:
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if el[0]=="socket":
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iff = InputFBSocket()
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iff.store(el[1])
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self.extra.append(("socket", iff))
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