XRD .txt 格式转 .xrdml格式

### 此文仅作记录

使用HighScore软件只能打开.xrdml格式的XRD数据文件，对于一些.txt或者.xy格式的文件是无法打开的，因此需要转换，工具：Python。

.txt 或.xy的数据格式如下：

第一列：2 theta

第二列：Intensity

.xrdml格式如下

2 theta是以起始角和终止角的形式写入

intensity以空格形式分割

文件转换思路如下：

1. 逐行读取.txt文件

2. 分割（split），split()[0]为2theta，split()[1]为intensity

3. 从其他地方复制一个.xrdml文件

4. 将intensity写入.xrdml文件的对应行处

5. 将2theta的第一个写入<startPosition>

6. 将2theta的最后一个写入<endPosition>

代码如下： 

import shutil


def Copyxrdml():
    shutil.copy("F:/1.xrdml", file_path + "/" + str(name) + ".xrdml")


def Conversion():
    with open(file_path + "/" + data) as f:
        f_line = f.readlines()
        two_theta = []
        intensity = "				<intensities unit=\"counts\">"
        for i in range(2, len(f_line)):
            two_theta.append(f_line[i].split("\t")[0])
            intensity = intensity + f_line[i].split("\t")[1].split("\n")[0] + "  "
        intensity = intensity + "</intensities>"
        two_theta_start = float(two_theta[0])
        two_theta_end   = float(two_theta[len(two_theta)-1])
        print(two_theta_start, two_theta_end)
        print(intensity)

    with open(file_path + "/" + str(name) + ".xrdml", "r+") as f2:
        f2_lines = f2.readlines()
        f2_lines[76] = "					<startPosition>" + str(two_theta_start) + "</startPosition>\n"
        f2_lines[77] = "					<endPosition>" + str(two_theta_end) + "</endPosition>\n"
        f2_lines[80] = "					<startPosition>" + str(two_theta_start / 2) + "</startPosition>\n"
        f2_lines[81] = "					<endPosition>" + str(two_theta_end / 2) + "</endPosition>\n"
        f2_lines[84] = intensity
        f2.close()
    with open(file_path + "/" + str(name) + ".xrdml", "w+") as f3:
        f3.writelines(f2_lines)
    f3.close()


if __name__ == "__main__":
    file_path = r"F:\20210806\210629-0572-YCM"
    for name in range(4, 11):
        data = str(name) + ".TXT"
        Copyxrdml()
        Conversion()