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