我正在通过python中的解析器读取文件，但它不起作用

Question

这是我的解析器的一部分。问题是，它没有阅读和打印三角形和强度-也许有人可以帮助？你知道吗

    if (line[1:24] == "Mulliken atomic charges" or
        line[1:22] == "Lowdin Atomic Charges"):
        if not hasattr(self, "atomcharges"):
            self.atomcharges = {}
        ones = inputfile.next()
        charges = []
        nline = inputfile.next()
        while not "Sum of" in nline:
            charges.append(float(nline.split()[2]))
            nline = inputfile.next()
        if "Mulliken" in line:
            self.atomcharges["mulliken"] = charges
        else:
            self.atomcharges["lowdin"] = charges

    if line[0:6] == 'DeltaE':
        while not "DeltaE" in nline:
            deltae = []
            intensity = []
            line=line.strip()
            #then we have a line like: DeltaE =    13.5423 | TDMI^2 = 0.6670E-01, Intensity =  6553.
            self.deltae = float(line.split('|')[0].strip().split('=')[1].strip())
            line = inputfile.next()
            self.intensity = float(line.split('|')[1].strip().split(',')[1].strip().split('=')[1].strip())
            line = inputfile.next()
            print deltae, ',', intensity

部分输出.log文件（本）输出.log非常大（如15mb）

   Initial state: <0|
   Final state: |1^1>
   DeltaE =    13.5423 | TDMI^2 = 0.6670E-01, Intensity =  6553.    
   ........................................
   Initial state: <0|
   Final state: |2^1>
   DeltaE =    17.9918 | TDMI^2 = 0.2693    , Intensity = 0.2668E+05
   ........................................
   Initial state: <0|
   Final state: |3^1>
   DeltaE =    22.4523 | TDMI^2 = 0.4740E-01, Intensity =  4644.    
   ........................................

我想在使用parse方法后打印DeltaE和Intensity，但没有任何效果我可以获得其他值，但没有DeltaE和Intensity：

 >>> mylogfile.parse()
[Gaussian BChla.out INFO] Creating attribute charge: 0
[Gaussian BChla.out INFO] Creating attribute mult: 1
[Gaussian BChla.out INFO] Creating attribute natom: 82
[Gaussian BChla.out INFO] Creating attribute atommasses[]
[Gaussian BChla.out INFO] Creating attribute atomnos[]
[Gaussian BChla.out INFO] Creating attribute vibsyms[]
[Gaussian BChla.out INFO] Creating attribute vibfreqs[]
[Gaussian BChla.out INFO] Creating attribute vibirs[]
[Gaussian BChla.out INFO] Creating attribute vibdisps[]
[Gaussian BChla.out INFO] Creating attribute temperature: 298.15
[Gaussian BChla.out INFO] Creating attribute enthaply: -2225.475525
[Gaussian BChla.out INFO] Creating attribute freeenergy: -2225.601048
[Gaussian BChla.out INFO] Creating attribute grads[]
[Gaussian BChla.out INFO] Creating attribute entropy: 0.000421006204931
[Gaussian BChla.out INFO] Creating attribute atomcoords[]
[Gaussian BChla.out INFO] Creating attribute coreelectrons[]
<cclib.parser.data.ccData object at 0x02FA1890>
>>>

Answer 1

如果您想保持相同的方法，我认为您需要做的就是删除从原子电荷解析中错误复制的额外代码，这是可行的：

    if line[0:6] == 'DeltaE':
        line=line.strip()
        #then we have a line like: DeltaE =    13.5423 | TDMI^2 = 0.6670E-01, Intensity =  6553.
        self.deltae = float(line.split('|')[0].strip().split('=')[1].strip())
        self.intensity = float(line.split('|')[1].strip().split(',')[1].strip().split('=')[1].strip())
        print(self.deltae, self.intensity)

下面是一个解析该行的不同方法的示例—指定与该行结构匹配的正则表达式。您需要在文件的顶部添加import re：

        match = re.search(r"DeltaE =\s+(\S+).* Intensity =\s+(\S+)", line)
        if match is not None:
            self.deltae = float(match.group(1))
            self.intensity = float(match.group(2))
            print(self.deltae, self.intensity)

下面是测试代码的完整示例：

import re

class Parser:
    def parseline(self, line):
        match = re.search(r"DeltaE =\s+(\S+).* Intensity =\s+(\S+)", line)
        if match is not None:
            self.deltae = float(match.group(1))
            self.intensity = float(match.group(2))

p = Parser()
p.parseline("DeltaE =    17.9918 | TDMI^2 = 0.2693    , Intensity = 0.2668E+05")
print(p.deltae, p.intensity)

输出：

17.9918 26680.0