Metadata-Version: 2.1
Name: mdvwhole
Version: 0.0.2
Summary: A small package for making point cloud objects whole in the presence of PBC
Home-page: https://github.com/BartBruininks/mdvwhole
Author: BMH Bruininks
Author-email: bartbruininks@gmail.com
License: UNKNOWN
Project-URL: Bug Tracker, https://github.com/BartBruininks/mdvwhole/issues
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3
Classifier: License :: OSI Approved :: Apache Software License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/markdown
License-File: LICENSE

# mdvwhole
Density based object completion over PBC. This repository eventually will be merged with MDVoxelSegmentation.


## Usage
Install the dependencies at the top of whole.py using pip.

Making a single gro whole:

`python whole.py -f your_gro.gro -x your_gro -o whole.gro`

Making a trajectory whole:

`python whole.py -f your_gro.gro -x your_xtc -o whole.xtc`

Using a non-default selection:

`python whole.py -f your_gro.gro -x your_xtc -o whole.xtc -sel 'not resname W WF ION and not name PO4'`


