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cell.py
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Sun, Jul 14, 01:26

cell.py
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"""Deals with creating the cell 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/>.
Generates an cell class from a cell vector.
Classes:
InputCell: Deals with creating the Cell object from a file, and
writing the checkpoints.
"""
import numpy as np
from copy import copy
from ipi.engine.cell import *
from ipi.utils.inputvalue import *
from ipi.utils.units import UnitMap
from ipi.utils.messages import verbosity, warning
__all__ = [ 'InputCell' ]
class InputCell(InputArray):
"""Cell input class.
Handles generating the appropriate cell class from the xml input file,
and generating the xml checkpoint tags and data from an instance of the
object.
"""
attribs = copy(InputArray.attribs)
default_help = "Deals with the cell parameters. Takes as array which can be used to initialize the cell vector matrix."
default_label = "CELL"
def __init__(self, help=None, dimension=None, units=None, default=None, dtype=None):
"""Initializes InputCell.
Just calls the parent initialization function with appropriate arguments.
"""
super(InputCell,self).__init__(dtype=float, dimension="length", default=default, help=help)
def store(self, cell):
"""Takes a Cell instance and stores of minimal representation of it.
Args:
cell: A cell object.
"""
super(InputCell,self).store(cell.h)
self.shape.store((3,3))
def fetch(self):
"""Creates a cell object.
Returns:
A cell object of the appropriate type and with the appropriate
properties given the attributes of the InputCell object.
"""
h = super(InputCell,self).fetch()
h.shape = (3,3)
return Cell(h=h)

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