Metadata-Version: 2.1
Name: genice-cage
Version: 0.1
Summary: Cage detection plugin for GenIce.
Home-page: https://github.com/vitroid/genice-cage/
Author: Masakazu Matsumoto
Author-email: vitroid@gmail.com
License: MIT
Description: # [genice-cage](https://github.com/vitroid/genice-cage/)
        
        A [GenIce](https://github.com/vitroid/GenIce) plugin to detect cage-like topologies.
        
        version 0.1
        
        ## Requirements
        
        * countrings>=0.1.6
        * genice>=0.25
        
        ## Installation from PyPI
        
            % pip install genice_cage
        
        ## Manual Installation
        
        ### System-wide installation
        
            % make install
        
        ### Private installation
        
        Copy the files in genice_cage/formats/ into your local formats/ folder.
        
        ## Usage
        
            
            Usage: 
                % genice CS1 -r 2 2 2 -f cage[12,14-16:maxring=6] 
                % genice CRN1 -f cage[3-10:json] 
            
            It may not work with a small structure. (In the example above, the unit cell of CS1 is extended to 2x2x2 so as to avoid detecting cell-spanning wierd cages.)
            
            Options:
                Cage sizes to be listed, separated by commas and ranged with hyphens. (default is 3 to 8)
                maxring=x  Specify the maximum ring size (default=8).
                json       Output in JSON format.
        
        ## Test in place
        
            % make test
        
        ## Algorithms
        
        * M. Matsumoto, A. Baba, and I. Ohmine, Topological building blocks of hydrogen bond network in water, J. Chem. Phys. 127, 134504 (2007); [doi:10.1063/1.2772627](http://dx.doi.org/doi:10.1063/1.2772627)
        
Keywords: genice,cage
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Developers
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.5
Description-Content-Type: text/markdown
