From 397084995e0bfa143030835c4119b281989f6b03 Mon Sep 17 00:00:00 2001 From: flt6 <1404262047@qq.com> Date: Wed, 20 Aug 2025 09:39:00 +0800 Subject: [PATCH] update --- mw_tool/pubchem_tool.py | 131 +++++++++++++++++++++++++++++++++++----- 1 file changed, 116 insertions(+), 15 deletions(-) diff --git a/mw_tool/pubchem_tool.py b/mw_tool/pubchem_tool.py index dc005bd..ed647fa 100644 --- a/mw_tool/pubchem_tool.py +++ b/mw_tool/pubchem_tool.py @@ -209,7 +209,7 @@ def reaction_table_page(): # 初始化数据 if 'reaction_data' not in st.session_state: - st.session_state.reaction_data = pd.DataFrame([[None,None,None,None,None,None,None,None]],columns=[ + df = pd.DataFrame([[None,None,None,None,None,None,None,None]],columns=[ "物质", "分子量", "当量", @@ -218,15 +218,19 @@ def reaction_table_page(): "密度(g/mL)", "体积(mL)", "备注" - ]) + ],dtype="float") + df["物质"] = df["物质"].astype("string") + df["备注"] = df["备注"].astype("string") + st.session_state.reaction_data = df + st.write("### 反应物质表格") - st.info("💡 当量为0时，该物质不参与当量计算。修改任意数值时会自动重新计算相关参数。") - use_on_change = st.selectbox("是否立即刷新", options=["是", "否"], index=0) + use_on_change = st.checkbox("是否立即计算", value=True) + st.info(f"💡 当量为0时，该物质不参与当量计算。"+("如果保证表格已有内容自洽，可选中不使用检查。" if not use_on_change else "")) + if not use_on_change: + st.button("计算",on_click=calc_reaction_data) + st.checkbox("不使用检查", value=False,key="no_check",) - def raise_NotImplementedError(info=None): - """占位函数，避免未实现的回调错误""" - raise NotImplementedError("暂未实现延迟计算") # 使用data_editor创建可编辑表格 edited_data = st.data_editor( st.session_state.reaction_data, @@ -274,9 +278,12 @@ def reaction_table_page(): "备注": st.column_config.TextColumn("备注", width="medium") }, key="reaction_table", - on_change=recalculate_reaction_data if use_on_change == "是" else raise_NotImplementedError + on_change=recalculate_reaction_data if use_on_change else None ) - + + if not use_on_change and isinstance(edited_data, pd.DataFrame): + st.session_state.static_reaction_data = edited_data + if st.session_state.get("reaction_table_refresh",0) == 2: st.warning("发生多个编辑，无法计算。") st.warning("由于计算失败，当前表格内容可能存在错误。") @@ -286,12 +293,88 @@ def reaction_table_page(): st.session_state.reaction_data = edited_data st.session_state.reaction_table_refresh = 2 st.rerun() + # print(st.session_state.reaction_data) # 仅当返回的是 DataFrame 时再回写；如果是变更字典则由回调处理 # if isinstance(edited_data, pd.DataFrame): # print("Edited DataFrame:", edited_data) # st.session_state.reaction_data = edited_data +def calc_reaction_data(): + try: + df: pd.DataFrame = st.session_state.get("static_reaction_data",None) + if not isinstance(df, pd.DataFrame): + st.error("反应数据格式不正确") + raise ValueError("reaction_data must be a DataFrame") + df.columns = ["name","mw","eq","mol","mass","rho","vol","note"] + + # validate + if not st.session_state.get("no_check",False): + if any(df["mw"].notna() & df["mol"].notna() & df["mass"].notna()): + st.error("分子量、物质的量和质量不能同时存在") + raise ValueError + if any((df["mass"].notna() | (df["mw"].notna() & df["mol"].notna())) & df["vol"].notna() & df["rho"].notna()): + st.error("质量、体积和密度不能同时存在或可求") + raise ValueError + + # mol -> mass + fil = df["mw"].notna() & df["mol"].notna() + df.loc[fil, "mass"] = df[fil]["mol"] * df[f"{'mw'}"] / 1000.0 # mmol -> mol，再乘以 g/mol + + # mass -> mol + fil = df["mw"].notna() & df["mass"].notna() + df.loc[fil, "mol"] = df[fil]["mass"] * 1000.0 / df[f"{'mw'}"] # g -> mol，再除以 g/mol + + # mass -> vol + fil = df["mass"].notna() & df["rho"].notna() + df.loc[fil, "vol"] = df[fil]["mass"] / df[fil]["rho"] # g -> mL，再除以 g/mL + + # vol -> mass + fil = df["vol"].notna() & df["rho"].notna() + df.loc[fil, "mass"] = df[fil]["vol"] * df[fil]["rho"] # mL -> g，再乘以 g/mL + + # mass -> mol + fil = df["mw"].notna() & df["mass"].notna() + df.loc[fil, "mol"] = df[fil]["mass"] * 1000.0 / df[f"{'mw'}"] # g -> mol，再除以 g/mol + + eql = df[(df["eq"] > 0) & (df["mol"] > 0)] + if not st.session_state.get("no_check",False): + if eql.size > 1: + st.error("对于当量存在物质，只允许一个物质设置用量、质量或体积") + raise ValueError + if eql.size == 0 and not df[(df["eq"] > 0)].empty: + st.error("设置了当量，但是均没有设置用量、质量或体积") + raise ValueError + if not eql.empty: + ref = eql.iloc[0] + base = ref["mol"]/ref["eq"] + eqfil = df["eq"] > 0 + df.loc[eqfil, "mol"] = df[eqfil]["eq"] * base + + fil = df["mw"].notna() & eqfil + df.loc[fil, "mass"] = df[fil]["mol"] * df[f"{'mw'}"] / 1000.0 # mmol -> mol，再乘以 g/mol + + fil = df["rho"].notna() & df["mass"].notna() & eqfil + df.loc[fil, "vol"] = df[fil]["mass"] / df[fil]["rho"] # g -> mL，再除以 g/mL + + df.columns = [ + "物质", + "分子量", + "当量", + "用量(mmol)", + "质量(g)", + "密度(g/mL)", + "体积(mL)", + "备注" + ] + st.session_state.reaction_data = df + + except Exception as e: + st.error("计算过程中出错，表格可能有误") + raise e + print("calc_reaction_data error:", e) + return + def recalculate_reaction_data(): """根据最近一次编辑的行及当量，推算其他未编辑行的用量，并更新质量/体积。""" try: @@ -382,17 +465,35 @@ def recalculate_reaction_data(): # 基准行的自洽计算（用量/质量/体积） brow = df.loc[basis_idx] + + if "物质" in edited.keys() and pd.isna(brow["分子量"]) and "分子量" not in edited.keys(): + try: + mass = molmass.Formula(edited["物质"]).mass + edited["分子量"] = mass + df.loc[basis_idx, "分子量"] = mass + except Exception as e: + pass + if "密度(g/mL)" in edited.keys(): - df.loc[basis_idx, "密度(g/mL)"] = edited["密度(g/mL)"] - if brow.get("体积(mL)") is None and "质量(g)" in brow.keys(): + if _to_float(brow.get("体积(mL)")) is None and "质量(g)" in brow.keys(): edited["质量(g)"] = _to_float(brow.get("质量(g)")) - elif brow.get("质量(g)") is None and "体积(mL)" in brow.keys(): + elif _to_float(brow.get("质量(g)")) is None and "体积(mL)" in brow.keys(): edited["体积(mL)"] = _to_float(brow.get("体积(mL)")) else: + print(brow) st.error("当质量和体积同时存在时，修改密度为未定义行为。") - st.warning("由于计算失败，当前表格内容可能存在错误。") - return + raise ValueError + + if "分子量" in edited.keys(): + if all(pd.notna(brow[["质量(g)","用量(mmol)"]])): + st.error("当质量和用量同时存在时，修改分子量为未定义行为。") + raise ValueError + if pd.notna(brow.get("质量(g)")): + edited["质量(g)"] = _to_float(brow.get("质量(g)")) + if pd.notna(brow.get("用量(mmol)")): + edited["用量(mmol)"] = _to_float(brow.get("用量(mmol)")) + b_mw = _to_float(brow.get("分子量")) b_density = edited.get("密度(g/mL)", _to_float(brow.get("密度(g/mL)"))) b_amount = edited.get("用量(mmol)", None) @@ -459,7 +560,7 @@ def recalculate_reaction_data(): st.session_state.reaction_data = df except Exception as e: # raise e - st.error("重新计算反应数据时出错，表格可能有误") + st.warning("重新计算反应数据时出错，表格可能有误") print("recalculate_reaction_data error:", e) def add_compound_to_reaction(compound:PubChemCompound):