Metadata-Version: 2.1
Name: genice2-cif
Version: 2.1
Summary: CIF reader plugin for GenIce.
Home-page: https://github.com/vitroid/genice-cif/
Author: Masakazu Matsumoto
Author-email: vitroid@gmail.com
License: MIT
Keywords: genice,CIF
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Developers
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.6
Description-Content-Type: text/markdown

# [genice2-cif](https://github.com/vitroid/genice-cif/)

A loader plugin for [GenIce2](https://github.com/vitroid/GenIce) to read CIF file or to obtain structures in Zeolite DB.

version 2.1

## Requirements


* cif2ice>=0.2.2
* GenIce2
* validators

## Installation from PyPI

```shell
% pip install genice2-cif
```

## Manual Installation

### System-wide installation

```shell
% make install
```

### Private installation

Copy the files in genice2_cif/formats/ into your local formats/ folder.

## Usage
        
    * To convert a local cif file to Gromacs format,

        % genice2 cif[RHO.cif] > RHO.gro
        % genice2 cif[ice.cif:O=O] > RHO.gro   # Specify the tetrahedral atom type ()

      * Options:

        * filename: A CIF file.
        * O=M:      Regards the atom type M as the position of a water molecule.
                    (Default is "TS" (Tetrahedral hypothetical element "T" or "S"ilica, and "O" is ignored.))

    * Some zeolites share the network topology with low-density ices. If you want to retrieve a zeolite ITT structure from [IZA structure database](http://www.iza-structure.org/databases) to prepare a low-density ice, try the following command:

        % genice2 zeolite[ITT] > ITT.gro

## Test in place

```shell
% make test
```
