From dbd3e452bec0b8070b990ca312bc8300f18a21e7 Mon Sep 17 00:00:00 2001
From: root <root@DESK4090>
Date: Sat, 5 Oct 2024 14:41:34 +0800
Subject: [PATCH] add plot script

---
 Gaussian/README.md             |  8 ++++-
 script/S112D/plot_potential.sh | 63 ++++++++++++++++++++++++++++++++++
 2 files changed, 70 insertions(+), 1 deletion(-)
 create mode 100755 script/S112D/plot_potential.sh

diff --git a/Gaussian/README.md b/Gaussian/README.md
index 1126cd9..27a70fd 100755
--- a/Gaussian/README.md
+++ b/Gaussian/README.md
@@ -1 +1,7 @@
-[Gaussian的安装方法及运行时的相关问题](http://sobereva.com/439)
\ No newline at end of file
+[Gaussian的安装方法及运行时的相关问题](http://sobereva.com/439)
+
+量子化学
+
+红外光谱的验证：
+
+https://www.bilibili.com/video/BV16t411g7AU/?share_source=copy_web&vd_source=ffdb342aff614708231fb471e93de948
\ No newline at end of file
diff --git a/script/S112D/plot_potential.sh b/script/S112D/plot_potential.sh
new file mode 100755
index 0000000..64d87f0
--- /dev/null
+++ b/script/S112D/plot_potential.sh
@@ -0,0 +1,63 @@
+#!/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}"