diff --git a/cord/main.py b/cord/main.py new file mode 100644 index 0000000..80c90fa --- /dev/null +++ b/cord/main.py @@ -0,0 +1,189 @@ +from matplotlib import pyplot as plt +import pandas as pd +import numpy as np +import io +import streamlit as st +# import scienceplots + +# plt.style.use(['nature', 'no-latex',"cjk-sc-font"]) +plt.rcParams['font.family'] = 'sans-serif' +plt.rcParams['font.sans-serif'] = ['SimHei'] # 设置中文字体 +plt.rcParams['axes.unicode_minus'] = False # 解决负号显示问题 + +def cubic_bezier_with_zero_derivatives(p0, p1, t_array, influence_factor): + """ + 创建三次贝塞尔曲线，确保起点和终点的导数为0 + + 参数: + p0: 起点 [x0, y0] + p1: 终点 [x1, y1] + t_array: 参数数组 (0到1) + influence_factor: 影响因子，控制控制点的位置 + + 返回: + x_array, y_array: 贝塞尔曲线上的点 + """ + x0, y0 = p0 + x1, y1 = p1 + + # 计算控制点，确保起点和终点导数为0 + # 控制点位置基于影响因子和两点间距离 + dx = x1 - x0 + + # 第一个控制点：在起点右侧，y坐标与起点相同（确保起点导数为0） + p1_control = [x0 + dx * influence_factor[0], y0] + + # 第二个控制点：在终点左侧，y坐标与终点相同（确保终点导数为0） + p2_control = [x1 - dx * influence_factor[1], y1] + + # 计算贝塞尔曲线 + x_bezier = ((1-t_array)**3 * x0 + + 3*(1-t_array)**2 * t_array * p1_control[0] + + 3*(1-t_array) * t_array**2 * p2_control[0] + + t_array**3 * x1) + + y_bezier = ((1-t_array)**3 * y0 + + 3*(1-t_array)**2 * t_array * p1_control[1] + + 3*(1-t_array) * t_array**2 * p2_control[1] + + t_array**3 * y1) + + return x_bezier, y_bezier + +# @st.cache_resource +def plot_reaction_coordinate(changed=None, _lines=None): + """ + 绘制反应坐标图 + """ + # if changed is not None: + # if _lines is None: + # raise ValueError("Lines must be provided when changing a slider.") + # lines = _lines + # i = changed//2 + # x,y = lines[i].get_data() + # p1=x[0],y[0] + # p2=x[-1],y[-1] + # print(INFLU_FACTORS[i*2+1:i*2+3]) + # line = cubic_bezier_with_zero_derivatives(p1,p2, np.linspace(0, 1, 300), INFLU_FACTORS[i*2+1:i*2+3]) + # # lines[i].set_data([],[]) + # lines[i].set_data(line[0], line[1]) + # return + + + + lines = [] + fig,ax1 = plt.subplots(figsize=(9, 6)) + + last=(-1,-1) + + maxy = data["Energy"].max() + miny = data["Energy"].min() + varyy = maxy - miny + + for i in range(data.shape[0]): + line:pd.Series = data.loc[i] + if last == (-1,-1): + last = (1, line["Energy"]) + if not pd.isna(line["Name"]): + ax1.annotate(str(line["Name"]), (1, line["Energy"]+varyy*0.03), ha='center') + else: + p1 = last[0]+2,line["Energy"] + x,y = cubic_bezier_with_zero_derivatives(last,p1, np.linspace(0, 1, 300), INFLU_FACTORS[(i*2-2):i*2]) + l = ax1.plot(x, y, "-", color="black")[0] + lines.append(l) + if not pd.isna(line["Name"]): + p = p1[0],p1[1]+varyy*0.03 + ax1.annotate(str(line["Name"]), p, ha='center') + last = p1 + + + + ax1.set_xlabel("Reaction Coordinate") + ax1.xaxis.set_ticks([]) + ax1.set_ylabel("Energy (Hartree)") + ax1.set_ylim(miny-varyy*0.1, maxy+varyy*0.1) + return fig,lines + +# 创建图形和坐标轴 + +def callback_gen(x): + def callback(): + global INFLU_FACTORS + INFLU_FACTORS[x-1] = st.session_state.get(f'slider_{x}', 0.5) + plot_reaction_coordinate(changed=x, _lines=lines) + + return callback + +def on_save(): + global out_file + # for slider in slides: + # slider.ax.set_visible(False) + plt.draw() + plt.tight_layout() + out_file = io.BytesIO() + fig.savefig(out_file, format=st.session_state.get("export_format", ".tiff")[1:], dpi=300, bbox_inches='tight') + out_file.seek(0) + return out_file.getvalue() + +@st.cache_resource +def load_data(file): + # 读取数据文件 + if file is not None: + try: + data = pd.read_excel(file) if file.name.endswith((".xlsx", ".xls")) else pd.read_csv(file) + except Exception as e: + st.error(f"Error reading file: {e}") + exit() + else: + exit() + + num_factors = data.shape[0] * 2 + INFLU_FACTORS = [0.5] * data.shape[0] * 2 # 动态创建数组 + + + return data, INFLU_FACTORS + + +out_file = io.BytesIO() +st.set_page_config( + page_title="反应坐标绘制", + page_icon=":chart_with_upwards_trend:", + layout="centered", + initial_sidebar_state="expanded" +) +st.title("反应坐标绘制") +st.write("---") +col1,col2 = st.columns([0.7,0.3],gap="medium") + +with col1: + file = st.file_uploader("上传能量文件", type=["xlsx", "xls", "csv"]) + data, INFLU_FACTORS = load_data(file) + + fig,lines = plot_reaction_coordinate() + stfig = st.pyplot(fig,False) + st.selectbox("导出文件拓展名",[".tiff",".pdf",".png",".pgf"],key="export_format") + st.download_button( + label="Download Plot", + data=on_save(), + file_name="reaction_coordinate"+st.session_state.get("export_format", ".tiff"), + # mime="image/tiff" + ) +with col2: + st.write("调整滑块以改变反应坐标图曲线形状。") + for i in range(data.shape[0]): + if i!=0: + st.slider( + f'{data.loc[i,"Name"]} 左', + 0.0, 1.0, value=INFLU_FACTORS[i*2-1], + key=f'slider_{i*2}', + on_change=callback_gen(i*2) + ) + if i!= data.shape[0] - 1: + st.slider( + f'{data.loc[i,"Name"]} 右', + 0.0, 1.0, value=INFLU_FACTORS[i*2], + key=f'slider_{i*2+1}', + on_change=callback_gen(i*2+1) + ) + +st.write("---") +st.dataframe(data) diff --git a/cord/pyproject.toml b/cord/pyproject.toml new file mode 100644 index 0000000..a63ea70 --- /dev/null +++ b/cord/pyproject.toml @@ -0,0 +1,12 @@ +[project] +name = "tmp2" +version = "0.1.0" +description = "Add your description here" +readme = "README.md" +requires-python = ">=3.10" +dependencies = [ + "matplotlib>=3.10.5", + "openpyxl>=3.1.5", + "pandas>=2.3.1", + "streamlit>=1.47.1", +]