如何修改gnuplot脚本实现多输入文件分目录输出EMF文件

需求说明 #

我有三个输入文件：total.Cu.dat、total.Zn.dat、total.Mn.dat，每个文件需要生成31个同名EMF输出文件（例如0-2.emf），要求每个输入文件的输出存入对应专属目录（如Cu-emf目录对应total.Cu.dat的输出）。现有Gnuplot脚本仅能处理单个文件，需要修改为嵌套循环实现分目录存储。

原脚本 #

#!/usr/local/Cellar/gnuplot/5.4.10/bin/gnuplot
 ### Batch create EMF files from multiple subblocks

     set terminal emf font "{/:Bold}Sans,25"
     set terminal emf size 850,530
     set border 15 front linecolor rgb "black"  linewidth 3.000 dashtype solid
     set format x "%.1f"
     set format y "%.1f"
     set nokey
     set key top right outside reverse
     set key font "{/:Bold,15}"
     set xrange [0:1.23]
     set yrange [-2.2:2.2]
     set xlabel "U (V vs. RHE)"
     set xlabel  offset character 0,0.6,0 font "{/:Bold},23"
     set ylabel "{/Symbol D}G (eV)"
     set ylabel  offset character 1.0, 0, 0 font "{/:Bold},23"
     set xtics nomirror font "{/:Bold},24"
     set ytics nomirror font "{/:Bold},24"
     myFileOut(s) = sprintf("%s.emf",s)


PATH = '/Users/cb/Desktop/DAC-phase/3d-TM/Cu-emf/'
FILES = '/Users/cb/Desktop/DAC-phase/3d-TM/total.Cu.dat'


     do for [i=0:2] {
         stats FILES index i every ::::0 u (s=strcol(5),0) nooutput
         set output PATH.myFileOut(s)
         plot FILES index i u 1:2 w l lw 3 title columnheader(2), \
         "" index i u 1:3 w l lw 3 title columnheader(3), \
         "" index i u 1:2 w l lw 3 title columnheader(4)
}
 set output

数据集示例 #

"potential" "Bare" "1/2ML OH Fe" "1/2ML OH Cu"  "0-5"
0.00           0         0.649      0.000        
1.23           0        -0.581      0.000        


"potential" "Bare" "1/2ML OH Fe"    "1/2ML OH Cu" "0-9"
0.00           0         0.297         0.000                        
1.23           0        -0.933         0.000                     


"potential" "Bare" "1/2ML OH Fe" "1/2ML OH Cu"  "1-3"
0.00           0        -0.275        0.000        
1.23           0        -1.505        0.000 

修改后的脚本 #

#!/usr/local/Cellar/gnuplot/5.4.10/bin/gnuplot
### Batch create EMF files from multiple subblocks with directory separation

# 配置绘图样式（保留原脚本设置）
set terminal emf font "{/:Bold}Sans,25" size 850,530
set border 15 front linecolor rgb "black" linewidth 3.000 dashtype solid
set format x "%.1f"
set format y "%.1f"
set nokey
set key top right outside reverse font "{/:Bold,15}"
set xrange [0:1.23]
set yrange [-2.2:2.2]
set xlabel "U (V vs. RHE)" offset character 0,0.6,0 font "{/:Bold},23"
set ylabel "{/Symbol D}G (eV)" offset character 1.0, 0, 0 font "{/:Bold},23"
set xtics nomirror font "{/:Bold},24"
set ytics nomirror font "{/:Bold},24"
myFileOut(s) = sprintf("%s.emf", s)

# 定义元素列表、基础路径
elements = ["Cu", "Zn", "Mn"]
basePath = '/Users/cb/Desktop/DAC-phase/3d-TM/'

# 外层循环：遍历每个元素
do for [elem in elements] {
    # 动态生成当前元素的输入文件和输出目录路径
    inputFile = basePath . 'total.' . elem . '.dat'
    outputDir = basePath . elem . '-emf/'
    
    # 内层循环：处理当前文件的31个数据块（索引0到30）
    do for [i=0:30] {
        # 从数据块首行第5列获取输出文件名
        stats inputFile index i every ::::0 u (s=strcol(5),0) nooutput
        # 设置输出文件路径
        set output outputDir . myFileOut(s)
        # 绘制图形（修复原脚本中第3个绘图项的列索引错误）
        plot inputFile index i u 1:2 w l lw 3 title columnheader(2), \
             "" index i u 1:3 w l lw 3 title columnheader(3), \
             "" index i u 1:4 w l lw 3 title columnheader(4)
    }
}
set output

关键修改说明 #

• 嵌套循环逻辑：外层循环遍历Cu/Zn/Mn三个元素，内层循环处理每个文件中的31个数据块，实现批量处理
• 动态路径生成：通过元素名自动拼接输入文件路径和输出目录，避免重复写死路径，提升脚本复用性
• 修复绘图错误：原脚本第三个绘图项错误使用u 1:2，改为u 1:4对应数据第4列，保证绘图准确性
• 分目录存储：每个元素的输出文件自动存入对应专属目录，无需手动调整路径重复执行脚本

内容的提问来源于stack exchange，提问作者Courtney Brea