Metadata-Version: 2.1
Name: genice2-rdf
Version: 0.5.2
Summary: RDF format plugin for GenIce.
Home-page: https://github.com/vitroid/genice-rdf/
Author: Masakazu Matsumoto
Author-email: vitroid@gmail.com
License: MIT
Description: # [genice2_rdf](https://github.com/vitroid/genice-rdf/)
        
        A [GenIce2](https://github.com/vitroid/GenIce) format plugin to calculate radial distribution functions.
        
        version 0.5.2
        
        ## Requirements
        
        
        * PairList>=0.2.3
        * GenIce2
        
        ## Installation from PyPI
        
        ```shell
        % pip install genice2_rdf
        ```
        
        ## Manual Installation
        
        ### System-wide installation
        
        ```shell
        % make install
        ```
        
        ### Private installation
        
        Copy the files in genice2_rdf/formats/ into your local formats/ folder.
        
        ## Usage
                
            Usage:
                % genice 1c -r 3 3 3 -w tip4p -f _RDF > 1c.rdf
                % genice 1c -r 3 3 3 -w tip4p -f _RDF[OW:H=HW1=HW2] > 1c.rdf
                % analice data.gro  -O OW -H HW[12] -w tip3p -f _RDF[OW:HW1=HW2] > data.rdf
        
            Options:
                Atom name
                Atom name and aliases chained with "=".
                json      Output in JSON format.
                range=x   Range of interest (0.9 nm)
                binw=x    Bin width (0.003 nm)
        
            Options must be separated with colons.
        
            You can specify the list of atom types to be calculated.
        
            For example, in the following case, TIP4P water has four different atom
            types (OW, HW1, HW2, and MW), so all the possible 10 combinations of
            atom types will be examined.
        
                % genice 1c -r 3 3 3 -w tip4p -f _RDF > 1c.rdf
        
            If you just want the RDF of OW and H, and HW1 and HW2 should be
            abbreviated by H, specify the option string like following.
        
                % genice 1c -r 3 3 3 -w tip4p -f _RDF[OW:H=HW1=HW2] > 1c.rdf
        
        
        ## Test in place
        
        ```shell
        % make test
        ```
        
Keywords: genice,RDF
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
