score_utils.py 文件源码

python
阅读 25 收藏 0 点赞 0 评论 0

项目:smarty 作者: openforcefield 项目源码 文件源码
def create_plot_file(trajFile, plot_filename, plot_others=False, verbose = False):
    """
    Creates plot to demonstrate performance of smarty or smirky

    trajFile - csv file generated by smarty, smarty_elemental, or smirky
    plot_filename - pdf to save plot file to
    plot_others - if True plots data for all reftypes separately, optional
    """

    data = pd.read_csv(trajFile, quotechar="'")
    numerator = data.columns[-2].lower()

    timeseries = load_trajectory(trajFile)
    time_fractions = scores_vs_time(timeseries, numerator)

    max_score = max(time_fractions['all']) *100.0
    if verbose: print("Maximum score was %.1f %%" % max_score)
    # plot overall score
    pl.plot( time_fractions['all'], 'k-', linewidth = 2.0)

    if plot_others:
        reftypes = [k for k in time_fractions]
        reftypes.remove('all')

        # Plot scors for individual types
        for reftype in reftypes:
            pl.plot(time_fractions[reftype])

        pl.legend(['all']+reftypes, loc='lower right')

    pl.xlabel('Iterations')
    pl.ylabel('Fraction of reference type found')
    pl.ylim(-0.1, 1.1)

    pl.savefig(plot_filename)
评论列表
文章目录


问题


面经


文章

微信
公众号

扫码关注公众号