尝试使用python调用origin绘制晶体能带图

这次我们尝试使用第三方库originpro绘图

具体如下

"""此代码用于自动读取文件并绘制晶体结构能带图"""
import originpro as op
import csv
import sys
import os
# Very useful, especially during development, when you are
# liable to have a few uncaught exceptions.
# Ensures that the Origin instance gets shut down properly.
# Note: only applicable to external Python.


def origin_shutdown_exception_hook(exctype, value, traceback):

    '''Ensures Origin gets shut down if an uncaught exception'''
    op.exit()
    sys.__excepthook__(exctype, value, traceback)


if op and op.oext:
    sys.excepthook = origin_shutdown_exception_hook


# Set Origin instance visibility.
# Important for only external Python.
# Should not be used with embedded Python.
"""if op.oext:
    op.set_show(True)
"""
data = []   # 文件夹下的子文件名


def path_read(file):
    for root, dirs, files in os.walk(file):
        for file in files:
            # 打开文件
            ft = os.path.join(root, file)
            data.append(ft)
            print(ft)
    return data


def pc(path_r, cpath, a, b):

    if not os.path.exists(cpath):
        os.makedirs(cpath)

    er = []             # 差值
    new_lst = []        # 将数值转换为一维列表
    rv = []             # 特定区间值
    rvm = []            # 清洗掉空字符串''
    rvmp = []           # 导入绘画的值
    with open(path_r, 'r') as csvfile:
        reader = csv.reader(csvfile)
        lx = [row[0] for row in reader]  # 这将获取第一列的所有数据
    with open(path_r, 'r') as csvfile:
        reader = csv.reader(csvfile)
        ly = [row[1] for row in reader]  # 这将获取第二列的所有数据
    n = 0
    for i in lx:
        new_lst.append([i])
        new_lst[n].append(ly[n])
        n += 1
    for i in new_lst:
        if '' not in i:
            rvm.append(i)
    for i in rvm:
        if a < eval(i[1]) < b:
            rv.append(i)

    ax = []
    ay = []

    num = 0
    for i in range(len(rv)-1):
        ax.append(rv[i][0])
        ay.append(rv[i][1])
        er.append(eval(rv[num+1][1])-eval(rv[num][1]))  # 计算两个相邻y值的差
        num += 1

    ay1 = []
    ay2 = []

    for i in range(len(rv)-1):
        if str(eval(rv[i+1][1])-eval(rv[i][1])) == str(max(er)):
            tmaxy = rv[i+1][1]
            tminy = rv[i][1]

    maxy = min(ay[ay.index(tmaxy):ay.index(tmaxy)+50])
    miny = max(i for i in ay[ay.index(tmaxy)-50:ay.index(tmaxy)])
    for i in rv:
        ay1.append(maxy)
        ay2.append(miny)

    a, b = rvm.index(rv[0]), rvm.index(rv[-1])
    for i in rvm[a:b]:
        rvmp.append(i)
    x = [i[0] for i in rvmp]
    y = [i[1] for i in rvmp]
    ay = [i[1] for i in rv]

    y1 = ay1
    y2 = ay2
    # 假设 y 是一个包含可以转换为浮点数的字符串的列表
    y_floats = [float(item) for item in ay]  # 将字符串转换为浮点数
    min_y = min(y_floats)  # 找到最小值

    # 向下取整到最接近的整数，如果已经是整数则保持不变
    min_y_int = int(min_y) if min_y.is_integer() else int(min_y - 1)

    # 要稍微低于这个整数值，可以再减去一个数（如0.5）
    min_y_adjusted = min_y_int - 0.5

    max_y = max(y_floats)  # 找到最小值

    # 向下取整到最接近的整数，如果已经是整数则保持不变
    max_y_int = int(max_y) if max_y.is_integer() else int(max_y - 1)
    file_name = path_r.split("/")[-1][:-4].split('\\')[-1]

    # 要稍微高于这个整数值，可以再加上一个数（如0.5）
    max_y_adjusted = max_y_int + 0.5
    print(f"---绘制csv文件：{file_name}---")
    print(f'Energy范围为区间[{min_y_adjusted},{max_y_adjusted}]eV')
    print(f'能带间隙是{round(eval(maxy) - eval(miny), 4)}eV\n')
    """开始绘图"""
    op.set_show()
    wks = op.new_sheet('w')
    wks.from_list(0, x, lname=f'{file_name}:能带带间隙为{round(eval(maxy)-eval(miny),4)}eV', units='', comments = "", axis = 'X')
    wks.from_list(1, y, lname='Energy', units='(eV)', comments='')
    wks.set_label(1, 'Energy_band', 'C')
    wks.from_list(2, y1, f'{round(float(maxy), 4)}eV')
    wks.from_list(3, y2, f'{round(float(miny), 4)}eV')
    gp = op.new_graph()
    gl = gp[0]
    ax = gl.axis('x')
    ax.limits = (0, 1, 0.1)
    gl.xlim = (0, 1)
    gl.ylim = (min_y_adjusted, max_y_adjusted)
    pl = gl.add_plot(wks, 1, 0)
    wks.from_list(2, y1)
    wks.from_list(3, y2)
    pl1 = gl.add_plot(wks, 2, type=201)
    pl2 = gl.add_plot(wks, 3, type=201)
    pl1.color = "#ff335e"       # 设置颜色
    pl2.color = "#00e642"
    pl.color = "#335eff"

    path = op.path('u')
    gp.save_fig(path)
    gp.save_fig(f'{cpath}/{file_name}.jpg', replace=True, width=2000)  # 保存图片的参数

    """if op.oext:
        op.exit()"""      # 执行完成后退出程序


if __name__ == "__main__":
    path = input('输入文件路径:').strip('"')
    fl = path.split('\\')
    path_r = '/'.join(fl)
    a, b = -9, 9
    cpath = '/'.join(path_r.split("/")[:-1]) + '/figure band'
    path_read(path_r)        # 读取文件夹中的子文件名
    print(path_r)
    for i in data:        # 遍历文件夹开始绘图
        pc(i, cpath, a, b)
    print('运行完毕')

这个代码并不完美，有些晶体的能带间隙会出现误判，关于originpro这个库的教程也不多，作者经过一些尝试，仅是设置了x,y轴的范围，和传入列表数据，和简单绘图，关于线条的宽度、类型设置、和添加复杂的标注没有涉及。感兴趣的朋友可参考origin官方网址。