48 lines
1.5 KiB
Python
48 lines
1.5 KiB
Python
"""Contains the functions used to print the trajectories and read input
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configurations (or even full status dump) as unformatted binary.
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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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Functions:
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print_bin: Prints an atomic configuration.
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"""
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__all__ = ['print_bin']
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import os
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import numpy as np
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import math, sys
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from ipi.utils.depend import depstrip
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def print_bin(atoms, cell, filedesc = sys.stdout, title=""):
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"""Prints the centroid configurations, into a binary file.
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Args:
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beads: An atoms object giving the centroid positions.
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cell: A cell object giving the system box.
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filedesc: An open writable file object. Defaults to standard output.
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title: This gives a string to be appended to the comment line.
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"""
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buff = filedesc # .buffer
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cell.h.tofile(buff)
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nat = np.asarray([atoms.natoms])
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nat.tofile(buff)
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atoms.names.tofile(buff)
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atoms.q.tofile(buff)
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