合金のat%とwt%を換算するPythonプログラム

import os
import re
import pandas as pd
import numpy as np

class Alloy_Composition():
    # 変数の定義、原子量の読込
    def __init__(self,flag_per=True):
        self.alloy_wt=""
        self.alloy_at=""
        self.element=[]
        self.comp_wt=np.array([])
        self.comp_at=np.array([])
        self.atm_weight=np.array([])

        self.flag_per=flag_per
        self._load_atomic_weight()

    # 原子量のデータベースを読み込み
    def _load_atomic_weight(self):
        p=os.path.abspath(os.path.dirname(__file__))
        p=os.path.join(p,"Atomic_Weight.dat")
        df=pd.read_csv(p,delimiter="\t")
        ele = df["element"].values
        atm_weight = df["weight"].values

        # データベース内の原子量をdict型の変数に格納
        self.atm_weight_DB = { e:v for e,v in zip(ele,atm_weight)}

    # 元素種の設定
    def set_element(self,element:list):
        self.element=element
        self.atm_weight=np.ones(len(self.element))
        self.comp_at=np.zeros_like(self.atm_weight)
        self.comp_wt=np.zeros_like(self.atm_weight)

        # 原子量データの設定
        for i,e in enumerate(self.element):
            if e in self.atm_weight_DB.keys():
                self.atm_weight[i]=self.atm_weight_DB[e]
            else:
                print(f"[Error] The element [{e}] is not included in atomic weight database")

    # wt.%で組成を入力
    def set_comp_wt(self,comp:dict):
        self._set_comp(comp,True)
        self._calc_comp_at()
        self.get_alloy_str()

    # at.%で組成を入力
    def set_comp_at(self,comp:dict):
        self._set_comp(comp,False)
        self._calc_comp_wt()
        self.get_alloy_str()

    # 組成入力のメソッド
    def _set_comp(self, comp: dict, flag_wt):
        comp_temp = self.comp_wt
        for i, e in enumerate(self.element):
            if e in comp.keys():
                comp_temp[i] = comp[e]

        # 合金組成の合計を100 or 1に調整
        if self.flag_per:
            comp_temp[0] = 100 - np.sum(comp_temp[1:])
        else:
            comp_temp[0] = 1 - np.sum(comp_temp[1:])

        if self.element[0] in comp.keys():
            print(f"The composition of [{self.element[0]}] was overwritten")

        # 負の値が組成に含まれるときに警告
        if np.any(comp_temp < 0):
            print(f"[Attention] The alloy composition has negative value: {comp_temp}")

        if flag_wt:
            self.comp_wt = comp_temp
        else:
            self.comp_at = comp_temp

    # wt.%を計算
    def _calc_comp_wt(self):
        comp_temp=self.comp_at*self.atm_weight
        self.comp_wt=comp_temp/np.sum(comp_temp)
        if self.flag_per:
            self.comp_wt=self.comp_wt*100

    # at.%を計算
    def _calc_comp_at(self):
        comp_temp=self.comp_wt/self.atm_weight
        self.comp_at=comp_temp/np.sum(comp_temp)
        if self.flag_per:
            self.comp_at=self.comp_at*100

    # Ti-6Al-4Vのような合金表現を得る
    def get_alloy_str(self,l=10):
        self.alloy_at=self.element[0]
        self.alloy_wt=self.element[0]

        for i in range(1,len(self.element)):
            c=self.comp_at[i]
            w=self.comp_wt[i]
            e=self.element[i]

            if not(self.flag_per):
                c=c*100
                w=w*100

            c=round(c,l)
            w=round(w,l)

            if c!=0.0 or w!=0.0:
                self.alloy_at=self.alloy_at+f"-{c}{e}"
                self.alloy_wt=self.alloy_wt+f"-{w}{e}"

    # Ti-6Al-4Vなどの合金表現から合金組成を読み取る
    def set_alloy_by_str(self,alloy_str:str,flag_wt=True):
        alloy_str=alloy_str.replace(" ","")
        txt=alloy_str.replace(".","")
        txt = re.sub(r"[0-9]{0,}", "", txt)
        ele=txt.split("-")
        txts=alloy_str.split("-")

        comp={}
        for e, c in zip(ele[1:],txts[1:]):
            c=c.replace(e,"")
            if c=="":
                if self.flag_per:
                    c=1.0
                else:
                    c=0.01
            c=float(c)
            if not(self.flag_per):
                c=c*0.01
            comp[e]=c

        self.set_element(ele)
        if flag_wt:
            self.set_comp_wt(comp)
        else:
            self.set_comp_at(comp)

    # 組成を表示する
    def show_alloy_comp(self):
        print(f"Alloy (at.%): {self.alloy_at}")
        print(f"Alloy (wt.%): {self.alloy_wt}")
        print(f"Element: {self.element}")
        print(f"c: {self.comp_at}")
        print(f"w: {self.comp_wt}")
        print()

if __name__=="__main__":
    a=Alloy_Composition()
    a.set_element(["Ti","Al","V"])
    a.set_comp_wt({"Al":6,"V":4})
    a.get_alloy_str(1)
    a.show_alloy_comp()

    b=Alloy_Composition()
    b.set_alloy_by_str("Ti-6Al-4V")
    b.show_alloy_comp()

    a=Alloy_Composition()
    a.set_element(["Ti","Mo"])
    a.set_comp_at({"Mo":10})
    a.get_alloy_str(1)
    a.show_alloy_comp()

    b=Alloy_Composition()
    b.set_alloy_by_str("Ti-3.5Al-2V",flag_wt=False)
    b.show_alloy_comp()

element	no	weight
Mg	12	24.31
Al	13	26.98
Ca	20	40.08
Ti	22	47.88
V	23	50.94
Cr	24	52.00
Mn	25	54.94
Fe	26	55.85
Ni	28	58.69
Zn	30	65.39
Y	39	88.91
Nb	41	92.91
Mo	42	95.94
Ce	58	140.1
Nd	60	144.2
Gd	64	157.3
Bi	83	209.0
O	8	16.00
N	7	14.01