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MoView

Moview is a simple application to view XYZ coordinate files to show the molecule as positions of the various atoms in it in a 3D plot view using Matplotlib. It uses Qt as the windowing toolkit using either PyQt5, PyQt4 or PySide as the Python bindings.

The setup script creates a gui entry point moview which starts the application.

Requirements

  • Matplotlib
  • qtpy (tested with PyQt5 backend)
  • periodictable

Code Structure

The code of the application is structured as follows:

moview
├── COPYING                     License
├── README.rst                  README
├── moview
│   ├── __init__.py
│   ├── __main__.py
│   ├── examples                Example files
│   │   ├── __init__.py
│   │   ├── BaHfO3.xyz
│   │   └── benzene.xyz
│   ├── io                      File I/O code
│   │   ├── __init__.py
│   │   └── xyz_reader.py       XYZ format reader/writer
│   ├── main.py                 Main application code
│   ├── molecule.py             Simple Molecule model
│   ├── tests                   Tests
│   │   ├── __init__.py
│   │   └── test_xyz_reader.py
│   ├── ui                      GUI code
│   │   ├── __init__.py
│   │   ├── app.py              Create/get QApplication
│   │   ├── mainwindow.py       Main window of the application
│   │   ├── plot_view.py        Matplotlib molecule plot widget
│   │   └── properties_pane.py  Properties dockpane
│   └── version.py              Version info of `MoView`
├── requirements.txt            Pip requirements
└── setup.py                    Setup script

Usage

Start the application with the following command:

moview

or to run it from the source directory without installing:

python -m moview

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