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 """ 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*K_POS[i]), 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*K_POS[i] ax1.annotate(str(line["Name"]), p, ha='center') last = p1 ax1.set_xlabel("Reaction Coordinate") ax1.xaxis.set_ticks([]) ax1.set_ylabel("Energy (kcal/mol)") ax1.set_ylim(miny-varyy*0.1, maxy+varyy*0.1) if st.session_state.get("xylim", None) is not None: ax1.set_xlim(st.session_state["xmin"], st.session_state["xmax"]) ax1.set_ylim(st.session_state["ymin"], st.session_state["ymax"]) return fig,lines # 创建图形和坐标轴 def callback_gen(x,typ=0): if typ: def callback(): global K_POS K_POS[x] = st.session_state.get(f'text_slider_{x}', 0.05) plot_reaction_coordinate(changed=x, _lines=lines) else: 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 try: if st.session_state.get("use_example", False): data = create_example()[0] else: data = pd.read_excel(file) if file.name.endswith((".xlsx", ".xls")) else pd.read_csv(file) if data.columns.tolist() != ["Name", "Energy"]: st.warning("Format should be Name, Energy. Modified automatically.") data.columns = ["Name", "Energy"] except Exception as e: st.error(f"Error reading file: {e}") exit() INFLU_FACTORS = [0.5] * data.shape[0] * 2 # 动态创建数组 ene = data["Energy"].to_numpy() K_POS = np.where(ene[1:]>ene[:1],0.03,-0.05) K_POS = [-0.05] + K_POS.tolist() data["Energy"] -= data["Energy"][0] data["Energy"]*=627.509 return data, INFLU_FACTORS,K_POS @st.cache_data def create_example(): tmp_file = io.BytesIO() example = pd.DataFrame({"Name":["reactant","TS","result"], "Energy":[-400.310327,-400.210017,-400.341576,]}) example.to_excel(tmp_file, index=False) return example,tmp_file out_file = io.BytesIO() st.set_page_config( page_title="反应坐标绘制", page_icon=":chart_with_upwards_trend:", initial_sidebar_state="expanded",layout="wide" ) st.title("反应坐标绘制") st.write("---") file = st.file_uploader("上传能量文件", type=["xlsx", "xls", "csv"],key="file") if not file and not st.session_state.get("use_example", False) and "datas" not in st.session_state: # st.set_page_config(layout="centered") st.write("按照下列格式上传表格。请保证列名和范例一致，或直接下载。") st.warning("注意，Energy单位为Hatree，程序将自动转换为kcal/mol的相对能量") example,tmp_file = create_example() st.dataframe(example,hide_index=True) st.download_button("下载模板",data=tmp_file,file_name="reaction_coordinate_example.xlsx") def use_tmp(): global file st.session_state["use_example"] = True file = tmp_file st.button("使用样例使用",on_click=use_tmp) st.stop() else: pass # st.set_page_config(layout="wide") col1,col2 = st.columns([0.4,0.6],gap="medium") with col2: if "datas" not in st.session_state: data, INFLU_FACTORS,K_POS = load_data(file) st.session_state["datas"] = (data, INFLU_FACTORS,K_POS) else: data, INFLU_FACTORS, K_POS = st.session_state["datas"] fig,lines = plot_reaction_coordinate() stfig = st.pyplot(fig,False) with col1: st.title("作图参数设置") with st.expander("调整曲线形状（贝塞尔参数）"): 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) ) with st.expander("调整文字位置"): for i in range(data.shape[0]): st.slider( f'{data.loc[i,"Name"]}', -0.1, 0.1, value=K_POS[i], key=f'text_slider_{i}', on_change=callback_gen(i,1) ) with st.expander("调整坐标系极限"): if st.session_state.get("xylim", None) is None: xmin,xmax = plt.xlim() ymin,ymax = plt.ylim() st.session_state["xylim"] = (xmin,xmax,ymin,ymax) xmin,xmax,ymin,ymax = st.session_state["xylim"] dxmin,dxmax,dymin,dymax = abs(xmin)*0.5,abs(xmax)*0.5,abs(ymin)*0.5,abs(ymax)*0.5 st.slider("x min", xmin-dxmin, xmin+dxmin,value=xmin, key="xmin") st.slider("x max", xmax-dxmax, xmax+dxmax,value=xmax, key="xmax") st.slider("y min", ymin-dymin, ymin+dymin,value=ymin, key="ymin") st.slider("y max", ymax-dymax, ymax+dymax,value=ymax, key="ymax") with st.expander("导出"): st.selectbox("导出文件拓展名",[".tiff",".pdf",".png",".pgf"],key="export_format") btn = st.button("生成文件") if btn: st.download_button( label="下载", data=on_save(), file_name="reaction_coordinate"+st.session_state.get("export_format", ".tiff"), # mime="image/tiff" ) st.slider("字体大小",8,20, value=12, key="font_size", on_change=lambda: plt.rcParams.update({'font.size': st.session_state.get("font_size", 12)})) if st.button("重置",type="primary"): st.session_state.clear() st.rerun() st.write("---") st.dataframe(data)