64 lines
1.7 KiB
Bash
Executable File
64 lines
1.7 KiB
Bash
Executable File
#!/bin/bash
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# 检查 Gnuplot 是否已安装
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if ! command -v gnuplot &> /dev/null; then
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echo "Gnuplot is not installed. Attempting to install..."
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# 尝试自动安装 Gnuplot
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if [[ "$(uname -s)" == "Linux" ]]; then
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# 检查是否是基于 Debian/Ubuntu 的系统并使用 apt 安装
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if command -v apt &> /dev/null; then
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sudo apt update && sudo apt install -y gnuplot
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# 检查是否是基于 RedHat/CentOS 的系统并使用 yum 安装
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elif command -v yum &> /dev/null; then
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sudo yum install -y gnuplot
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else
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echo "Unsupported package manager. Please install Gnuplot manually."
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exit 1
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fi
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else
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echo "Unsupported operating system. Please install Gnuplot manually."
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exit 1
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fi
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# 再次检查是否安装成功
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if ! command -v gnuplot &> /dev/null; then
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echo "Gnuplot installation failed. Please install it manually."
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exit 1
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fi
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echo "Gnuplot installed successfully."
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fi
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# 检查输入参数数量
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if [ "$#" -ne 2 ]; then
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echo "Usage: $0 input.xvg output.svg"
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exit 1
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fi
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# 获取输入和输出文件名
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input_file=$1
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output_file=$2
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# 检查输入文件是否存在
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if [ ! -f "$input_file" ]; then
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echo "Error: Input file '$input_file' not found!"
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exit 1
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fi
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# 使用 Gnuplot 生成输出文件
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gnuplot << EOF
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set terminal svg size 800,600
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set output '${output_file}'
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# 设置标题和轴标签
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set title 'Potential Energy Minimization'
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set xlabel 'Step'
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set ylabel 'Potential (kJ/mol)'
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# 读取数据文件并绘制，使用第1列和第2列，忽略注释行
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plot '${input_file}' using 1:2 with lines title 'Potential Energy (kJ/mol)'
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EOF
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echo "Plot generated: ${output_file}"
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