cord example

cord/main.py

@@ -124,16 +124,16 @@ def on_save():
 @st.cache_resource
 def load_data(file):
     # 读取数据文件
-    if file is not None:
+    try:
-        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"]:
+        if data.columns.tolist() != ["Name", "Energy"]:
-                st.warning("Format should be Name, Energy. Modified automatically.")
+            st.warning("Format should be Name, Energy. Modified automatically.")
-                data.columns = ["Name", "Energy"]
+            data.columns = ["Name", "Energy"]
-        except Exception as e:
+    except Exception as e:
-            st.error(f"Error reading file: {e}")
+        st.error(f"Error reading file: {e}")
-            exit()
-    else:
         exit()
 
     INFLU_FACTORS = [0.5] * data.shape[0] * 2  # 动态创建数组
@@ -147,34 +147,52 @@ def load_data(file):
 
     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"
+    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:
+
-    st.set_page_config(layout="centered")
+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 = pd.DataFrame({"Name":["reactant","TS","result"], "Energy":[-400.310327,-400.210017,-400.341576,]})
+    example,tmp_file = create_example()
     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")
+    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:
-    st.set_page_config(layout="wide")
+    pass
+    # st.set_page_config(layout="wide")
 col1,col2 = st.columns([0.4,0.6],gap="medium")
 
 
 with col2:
     
-    data, INFLU_FACTORS,K_POS = load_data(file)
+    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)
@@ -211,7 +229,6 @@ with col1:
             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
@@ -234,7 +251,9 @@ with col1:
     
     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)