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 True
else:
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 None
return 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=0
mW=0.000
while i < cntMatchList:
eleName=MatchList[i][0]
eleCount= int(MatchList[i][1]) if len(MatchList[i][1])>0 else 1
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*eleCount
i=i+1
return 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=0
mW=0.000
r=[]
while i < cntMatchList:
eleName=MatchList[i][0]
eleCount= int(MatchList[i][1]) if len(MatchList[i][1])>0 else 1
r.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*eleCount
i=i+1
total=0
ele_w=1
for one in r:
(eleName,eleCount)=one
wt=Mole.AtomicWeight(eleName)*eleCount
if eleName!="O":
ele_w=wt
total=total+wt
return 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:
pass
else:
r.append(one.upper())
return r
if __name__=="__main__":
#find which letter not use in element
r=Mole.letters()
print(r,len(r))
all=[]
start=ord("A")
stop=ord("Z")
a=start
while a<=stop:
all.append(chr(a))
a+=1
for one in all:
if one in r:
pass
else:
print(one)#answer is Q
原文地址：https://blog.csdn.net/mahongquan/article/details/142763978
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