#!/bin/bash

# 检查 Gnuplot 是否已安装
if ! command -v gnuplot &> /dev/null; then
    echo "Gnuplot is not installed. Attempting to install..."

    # 尝试自动安装 Gnuplot
    if [[ "$(uname -s)" == "Linux" ]]; then
        # 检查是否是基于 Debian/Ubuntu 的系统并使用 apt 安装
        if command -v apt &> /dev/null; then
            sudo apt update && sudo apt install -y gnuplot
        # 检查是否是基于 RedHat/CentOS 的系统并使用 yum 安装
        elif command -v yum &> /dev/null; then
            sudo yum install -y gnuplot
        else
            echo "Unsupported package manager. Please install Gnuplot manually."
            exit 1
        fi
    else
        echo "Unsupported operating system. Please install Gnuplot manually."
        exit 1
    fi

    # 再次检查是否安装成功
    if ! command -v gnuplot &> /dev/null; then
        echo "Gnuplot installation failed. Please install it manually."
        exit 1
    fi

    echo "Gnuplot installed successfully."
fi

# 检查输入参数数量
if [ "$#" -ne 2 ]; then
    echo "Usage: $0 input.xvg output.svg"
    exit 1
fi

# 获取输入和输出文件名
input_file=$1
output_file=$2

# 检查输入文件是否存在
if [ ! -f "$input_file" ]; then
    echo "Error: Input file '$input_file' not found!"
    exit 1
fi

# 使用 Gnuplot 生成输出文件
gnuplot << EOF
set terminal svg size 800,600
set output '${output_file}'

# 设置标题和轴标签
set title 'Potential Energy Minimization'
set xlabel 'Step'
set ylabel 'Potential (kJ/mol)'

# 读取数据文件并绘制，使用第1列和第2列，忽略注释行
plot '${input_file}' using 1:2 with lines title 'Potential Energy (kJ/mol)'
EOF

echo "Plot generated: ${output_file}"