Metadata-Version: 2.1
Name: DuIvyTools
Version: 0.4.8
Summary: A tool for GROMACS results analysis and visualization
Home-page: https://github.com/CharlesHahn/DuIvyTools
Author: CharlesHahn
Author-email: 
License: UNKNOWN
Download-URL: https://github.com/CharlesHahn/DuIvyTools
Description: DuIvyTools
        
        [![PyPI version](https://badge.fury.io/py/DuIvyTools.svg)](https://badge.fury.io/py/DuIvyTools)
        ![PyPI - Downloads](https://img.shields.io/pypi/dm/DuIvyTools)
        ![PyPI - License](https://img.shields.io/pypi/l/DuIvyTools)
        [![Documentation Status](https://readthedocs.org/projects/duivytools/badge/?version=latest)](https://duivytools.readthedocs.io/zh_CN/latest/?badge=latest)
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        [![Python Version](https://img.shields.io/pypi/pyversions/DuIvyTools.svg)](https://pypi.org/project/DuIvyTools)
        
        ```
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         /**////**         /**          **   **/////**///               /**
         /**    /** **   **/** **    **//** **     /**  ******   ****** /**  ******
         /**    /**/**  /**/**/**   /** //***      /** **////** **////**/** **//// 
         /**    /**/**  /**/**//** /**   /**       /**/**   /**/**   /**/**//***** 
         /**    ** /**  /**/** //****    **        /**/**   /**/**   /**/** /////**
         /*******  //******/**  //**    **         /**//****** //****** *** ****** 
         ///////    ////// //    //    //          //  //////   ////// /// //////
        ```
        
        DuIvyTools (DIT) is a simple analysis and visualization tool for GROMACS result
        files (.xvg, .xpm, .ndx, .mdp). 
        
        This tool can perform data visualization and convertion, and may be able to 
        cover daily simple tasks when analyzing results of molecular dynamics 
        simulations by GROMACS. 
        
        ## Intro
        
        The usage of DIT is similar to GMX, type `dit` and followed by commands and 
        parameters, like:
        
        ```bash
        dit xvg_show -f test.xvg
        dit xpm_show -f test.xpm -ip
        ```
        
        Type `dit help` for more messages.
        
        visit https://github.com/CharlesHahn/DuIvy/tree/master/Articles/20220310-DIT 
        for more introductions in Chinese.
        
        
        ## Install
        
        This tool is a python3 library which you can install it by `pip`.
        
        ```bash
        pip install DuIvyTools
        ```
        
        ## Commands
        
        This tool contains quite a lot commands.
        
        ```
        For XVG files:
            xvg_show, xvg_compare, xvg_ave, xvg_mvave, xvg2csv, xvg_rama
            xvg_show_distribution, xvg_show_stack, xvg_show_scatter
            xvg_energy_compute, xvg_combine, xvg_ave_bar, xvg_box
        For XPM files:
            xpm_show, xpm2csv, xpm2dat, xpm2gpl
        For NDX files:
            ndx_show, ndx_rm_dup, ndx_rm, ndx_preserve
            ndx_add, ndx_combine, ndx_rename
        For MDP files:
            mdp_gen
        Others:
            find_center, pipi_dist_ang, hbond, mol_map, dccm_ascii, dssp
        Matplotlib Style:
            show_style
        
        You can type `dit help <command>` or `dit <command> -h` for more help messages 
        about each command, like: `dit help xvg_show` or `dit xvg_show -h`. 
        ```
        
        
        ## Cite 
        
        [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.6339993.svg)](https://doi.org/10.5281/zenodo.6339993)
        
        ## still working
        
        - [x] hbond - merge, AND, OR
        - [x] DSSP: SS vs AA
        
        
        ## further features in v0.5.0
        
        - [ ] ! the parsing of files should be isolated from figure plotting
        - [ ] ! re-design all arguments parsing part
        - [ ] ! plotting engines: matplotlib, plotext, gnuplot
        - [ ] ! Procedures
        - [ ] ! tidy help info and documentation
        - [ ] mdmat dmf.xpm
        - [ ] Discrete xpm to csv, convert notes to numbers
        - [ ] better output (color, error ... )
        - [ ] use plotext to create plot in terminal !
        - [ ] python test
        - [ ] latex or format parser for matplotlib
        - [ ] volume occupancy of ligand during MD
        - [ ] build a GUI maybe (webapp?)
Platform: cross-platform
Classifier: Development Status :: 4 - Beta
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Intended Audience :: Science/Research
Description-Content-Type: text/markdown
Provides-Extra: test
