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flt6
2025-08-20 09:39:00 +08:00
parent 547f36a074
commit 397084995e
1 changed files with 116 additions and 15 deletions
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131
mw_tool/pubchem_tool.py
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@ -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):