114 lines
3.9 KiB
Python
114 lines
3.9 KiB
Python
# ----------------------------------------------------------------------
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# LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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# https://www.lammps.org/ Sandia National Laboratories
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# LAMMPS Development team: developers@lammps.org
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#
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# Copyright (2003) Sandia Corporation. Under the terms of Contract
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# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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# certain rights in this software. This software is distributed under
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# the GNU General Public License.
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#
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# See the README file in the top-level LAMMPS directory.
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# -------------------------------------------------------------------------
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################################################################################
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# IPython/Jupyter Notebook additions
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# Written by Richard Berger <richard.berger@outlook.com>
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################################################################################
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class wrapper(object):
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"""lammps API IPython Wrapper
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This is a wrapper class that provides additional methods on top of an
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existing :py:class:`lammps` instance. It provides additional methods
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that allow create and/or embed visualizations created by native LAMMPS
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commands.
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There is no need to explicitly instantiate this class. Each instance
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of :py:class:`lammps` has a :py:attr:`ipython <lammps.ipython>` property
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that returns an instance.
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:param lmp: instance of the :py:class:`lammps` class
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:type lmp: lammps
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"""
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def __init__(self, lmp):
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self.lmp = lmp
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def image(self, filename="snapshot.png", group="all", color="type", diameter="type",
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size=None, view=None, center=None, up=None, zoom=1.0, background_color="white"):
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""" Generate image using write_dump command and display it
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See :doc:`dump image <dump_image>` for more information.
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:param filename: Name of the image file that should be generated. The extension determines whether it is PNG or JPEG
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:type filename: string
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:param group: the group of atoms write_image should use
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:type group: string
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:param color: name of property used to determine color
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:type color: string
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:param diameter: name of property used to determine atom diameter
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:type diameter: string
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:param size: dimensions of image
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:type size: tuple (width, height)
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:param view: view parameters
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:type view: tuple (theta, phi)
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:param center: center parameters
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:type center: tuple (flag, center_x, center_y, center_z)
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:param up: vector pointing to up direction
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:type up: tuple (up_x, up_y, up_z)
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:param zoom: zoom factor
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:type zoom: float
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:param background_color: background color of scene
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:type background_color: string
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:return: Image instance used to display image in notebook
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:rtype: :py:class:`IPython.core.display.Image`
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"""
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cmd_args = [group, "image", filename, color, diameter]
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if size is not None:
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width = size[0]
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height = size[1]
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cmd_args += ["size", width, height]
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if view is not None:
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theta = view[0]
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phi = view[1]
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cmd_args += ["view", theta, phi]
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if center is not None:
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flag = center[0]
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Cx = center[1]
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Cy = center[2]
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Cz = center[3]
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cmd_args += ["center", flag, Cx, Cy, Cz]
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if up is not None:
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Ux = up[0]
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Uy = up[1]
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Uz = up[2]
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cmd_args += ["up", Ux, Uy, Uz]
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if zoom is not None:
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cmd_args += ["zoom", zoom]
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cmd_args.append("modify backcolor " + background_color)
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self.lmp.cmd.write_dump(*cmd_args)
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from IPython.core.display import Image
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return Image(filename)
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def video(self, filename):
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"""
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Load video from file
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Can be used to visualize videos from :doc:`dump movie <dump_image>`.
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:param filename: Path to video file
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:type filename: string
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:return: HTML Video Tag used by notebook to embed a video
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:rtype: :py:class:`IPython.display.HTML`
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"""
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from IPython.display import HTML
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return HTML("<video controls><source src=\"" + filename + "\"></video>")
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