化学元素分子量、氧化物系数计算python类
在网上找到的分子量计算类，做了少量修改,有原子量、分子量、氧化物系数的计算。
import re
wt_dict={ #该原子量数据从CRC手册第95版提取。"H": 1.008,"He": 4.002602,"Li": 6.94,"Be": 9.0121831,"B": 10.81,"C": 12.011,"N": 14.007,"O": 15.999,"F": 18.998403163,"Ne": 20.1797,"Na": 22.98976928,"Mg": 24.305,"Al": 26.9815385,"Si": 28.085,"P": 30.973761998,"S": 32.06,"Cl": 35.45,"Ar": 39.948,"K": 39.0983,"Ca": 40.078,"Sc": 44.955908,"Ti": 47.867,"V": 50.9415,"Cr": 51.9961,"Mn": 54.938044,"Fe": 55.845,"Co": 58.933194,"Ni": 58.6934,"Cu": 63.546,"Zn": 65.38,"Ga": 69.723,"Ge": 72.63,"As": 74.921595,"Se": 78.971,"Br": 79.904,"Kr": 83.798,"Rb": 85.4678,"Sr": 87.62,"Y": 88.90584,"Zr": 91.224,"Nb": 92.90637,"Mo": 95.95,"Ru": 101.07,"Rh": 102.9055,"Pd": 106.42,"Ag": 107.8682,"Cd": 112.414,"In": 114.818,"Sn": 118.71,"Sb": 121.76,"Te": 127.6,"I": 126.90447,"Xe": 131.293,"Cs": 132.90545196,"Ba": 137.327,"La": 138.90547,"Ce": 140.116,"Pr": 140.90766,"Nd": 144.242,"Sm": 150.36,"Eu": 151.964,"Gd": 157.25,"Tb": 158.92535,"Dy": 162.5,"Ho": 164.93033,"Er": 167.259,"Tm": 168.93422,"Yb": 173.054,"Lu": 174.9668,"Hf": 178.49,"Ta": 180.94788,"W": 183.84,"Re": 186.207,"Os": 190.23,"Ir": 192.217,"Pt": 195.084,"Au": 196.966569,"Hg": 200.592,"Tl": 204.38,"Pb": 207.2,"Bi": 208.9804,"Th": 232.0377,"Pa": 231.03588,"U": 238.02891,"Tc": 0, #有些放射性元素的原子量没有提供，以0表示。"Pm": 0,"Po": 0,"At": 0,"Rn": 0,"Fr": 0,"Ra": 0,"Ac": 0, "Np": 0,"Pu": 0,"Am": 0,"Cm": 0,"Bk": 0,"Cf": 0,"Es": 0,"Fm": 0,"Md": 0,"No": 0,"Lr": 0,"Rf": 0,"Db": 0,"Sg": 0,"Bh": 0,"Hs": 0,"Mt": 0,"Ds": 0,"Rg": 0,"Cn": 0,"Fl": 0,"Lv": 0}
class Mole():@staticmethod#是否是化学元素def isElement( ele: str) -> bool:if ele in wt_dict.keys():return Trueelse:return False@staticmethod#原子量def AtomicWeight( element: str) -> float:"""根据元素名称返回其原子量，区分大小写的"""if len(element)>2: # 元素名称长度不应超过2个字符.return Nonereturn wt_dict.get(element, 0.000) @staticmethod#分子量def MolWt(formula:str) -> float:regStr="([A-Z]{1}[a-z]{0,1})([0-9]{0,3})" #解析化学式的正则表达式 MatchList=re.findall(regStr, formula)cntMatchList=len(MatchList)i=0mW=0.000while i < cntMatchList:eleName=MatchList[i][0]eleCount= int(MatchList[i][1]) if len(MatchList[i][1])>0 else 1aw=Mole.AtomicWeight(eleName)if (aw==0): #防止错误表示不能及时识别出来。return 0mW += aw*eleCounti=i+1return mW@staticmethod #氧化物到单质的换算系数def Xishu(formula:str) -> float:regStr="([A-Z]{1}[a-z]{0,1})([0-9]{0,3})" #解析化学式的正则表达式 MatchList=re.findall(regStr, formula)cntMatchList=len(MatchList)i=0mW=0.000r=[]while i < cntMatchList:eleName=MatchList[i][0]eleCount= int(MatchList[i][1]) if len(MatchList[i][1])>0 else 1r.append((eleName,eleCount))aw=Mole.AtomicWeight(eleName)if aw==0: #防止错误表示不能及时识别出来。return 0# mW += aw*eleCounti=i+1total=0ele_w=1for one in r:(eleName,eleCount)=onewt=Mole.AtomicWeight(eleName)*eleCountif eleName!="O":ele_w=wttotal=total+wtreturn total/ele_w@staticmethod def letters():#用于元素符号的字母r=[]for k in wt_dict.keys():print(k)for one in k:if one.upper() in r:passelse:r.append(one.upper())return r
if __name__=="__main__":#find which letter not use in elementr=Mole.letters()print(r,len(r))all=[]start=ord("A")stop=ord("Z")a=startwhile a<=stop:all.append(chr(a))a+=1for one in all:if one in r:passelse:print(one)#answer is Q