update cord

cord/main.py

@@ -60,7 +60,6 @@ def plot_reaction_coordinate(changed=None, _lines=None):
 
     last=(-1,-1)
     
-    
     maxy = data["Energy"].max()
     miny = data["Energy"].min()
     varyy = maxy - miny
@@ -87,6 +86,11 @@ def plot_reaction_coordinate(changed=None, _lines=None):
     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
@@ -105,6 +109,7 @@ def callback_gen(x,typ=0):
 
     return callback
 
+
 def on_save():
     global out_file
     # for slider in slides:
@@ -122,6 +127,9 @@ def load_data(file):
     if file is not None:
         try:
             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()
@@ -133,7 +141,6 @@ def load_data(file):
     ene = data["Energy"].to_numpy()
     K_POS = np.where(ene[1:]>ene[:1],0.03,-0.05)
     K_POS = [-0.05] + K_POS.tolist()
-    st.info(K_POS)
 
     data["Energy"] -= data["Energy"][0]
     data["Energy"]*=627.509
@@ -145,30 +152,36 @@ out_file = io.BytesIO()
 st.set_page_config(
     page_title="反应坐标绘制",
     page_icon=":chart_with_upwards_trend:",
-    layout="wide",
     initial_sidebar_state="expanded"
 )
 st.title("反应坐标绘制")
 st.write("---")
-col1,col2,col3 = st.columns([0.4,0.25,0.25],gap="medium")
+file = st.file_uploader("上传能量文件", type=["xlsx", "xls", "csv"],key="file")
+if not file:
+    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 = pd.DataFrame({"Name":["reactant","TS","result"], "Energy":[-400.310327,-400.210017,-400.341576,]})
+    st.dataframe(example,hide_index=True)
+    tmp_file = io.BytesIO()
+    example.to_excel(tmp_file, index=False)
+    st.download_button("下载模板",data=tmp_file,file_name="reaction_coordinate_example.xlsx")
+    st.stop()
+else:
+    st.set_page_config(layout="wide")
+col1,col2 = st.columns([0.4,0.6],gap="medium")
+
+
+with col2:
     
-with col1:
-    file = st.file_uploader("上传能量文件", type=["xlsx", "xls", "csv"])
     data, INFLU_FACTORS,K_POS = load_data(file)
 
     fig,lines = plot_reaction_coordinate()
     stfig = st.pyplot(fig,False)
-    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)}))
+with col1:
-    st.selectbox("导出文件拓展名",[".tiff",".pdf",".png",".pgf"],key="export_format")
+    st.title("作图参数设置")
-    st.download_button(
+    with st.expander("调整曲线形状（贝塞尔参数）"):
-            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(
@@ -184,9 +197,7 @@ with col2:
                     key=f'slider_{i*2+1}',
                     on_change=callback_gen(i*2+1)
                 )
-
+    with st.expander("调整文字位置"):
-with col3:
-    st.write("调整参数以改变文字位置。")
         for i in range(data.shape[0]):
             st.slider(
                 f'{data.loc[i,"Name"]}',
@@ -195,5 +206,35 @@ with col3:
                 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)
+            st.info(st.session_state["xylim"])
+            
+        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)}))
+
+
 st.write("---")
 st.dataframe(data)