Esempio n. 1
0
 def parse(self, line):
     if line[:11] == " Leave Link" and line[13 : 13 + len(self.link)] == self.link:
         self.in_link = False
     if self.in_link:
         MultiLineParser.parse(self, line)
     if line[:8] == " (Enter " and line[-6 - len(self.link) : -6] == self.link:
         self.in_link = True
Esempio n. 2
0
 def parse(self, line):
     if line[:11] == " Leave Link" and line[13:13 +
                                            len(self.link)] == self.link:
         self.in_link = False
     if self.in_link:
         MultiLineParser.parse(self, line)
     if line[:8] == " (Enter " and line[-6 -
                                        len(self.link):-6] == self.link:
         self.in_link = True
Esempio n. 3
0
 def __init__(self,
              link,
              label,
              activator=None,
              deactivator=None,
              condition=None,
              depends_on=[]):
     MultiLineParser.__init__(self, label, activator, deactivator,
                              condition, depends_on)
     self.link = str(link)
Esempio n. 4
0
 def __init__(self, label="npa_charges", condition=None):
     activator = re.compile(r"Natural Population Analysis:")
     deactivator = re.compile(r"^$")
     MultiLineParser.__init__(self, label, activator, deactivator, condition)
     self.re = re.compile(r"^\s+\d+\s+\S+\s+(?P<npa_charge>\S+)")
Esempio n. 5
0
 def reset(self):
     MultiLineParser.reset(self)
     self.gradients = []
Esempio n. 6
0
 def __init__(self, label="gradients", condition=None):
     activator = re.compile(r"Total Gradient")
     deactivator = re.compile(r"^$")
     MultiLineParser.__init__(self, label, activator, deactivator, condition)
     self.re = re.compile(r"\d+\s+\S+\s+(?P<gradient_x>\S+)\s+(?P<gradient_y>\S+)\s+(?P<gradient_z>\S+)")
Esempio n. 7
0
 def reset(self):
     MultiLineParser.reset(self)
     self.molecules = []
Esempio n. 8
0
 def __init__(self, label="output_molecules", condition=None):
     activator = re.compile(r"n\s+atoms\s+geometry")
     deactivator = re.compile(r"}$")
     MultiLineParser.__init__(self, label, activator, deactivator, condition)
     self.re = re.compile(r"(?P<symbol>\S+)\s*\[\s*(?P<x>\S+)\s*(?P<y>\S+)\s*(?P<z>\S+)\s*\]")
Esempio n. 9
0
 def reset(self):
     MultiLineParser.reset(self)
     self.in_link = False
Esempio n. 10
0
 def __init__(self, link, label, activator=None, deactivator=None, condition=None, depends_on=[]):
     MultiLineParser.__init__(self, label, activator, deactivator, condition, depends_on)
     self.link = str(link)
Esempio n. 11
0
 def reset(self):
     MultiLineParser.reset(self)
     self.in_link = False
Esempio n. 12
0
 def __init__(self, label='npa_charges', condition=None):
     activator = re.compile(r"Natural Population Analysis:")
     deactivator = re.compile(r"^$")
     MultiLineParser.__init__(self, label, activator, deactivator, condition)
     self.re = re.compile(r"^\s+\d+\s+\S+\s+(?P<npa_charge>\S+)")
Esempio n. 13
0
 def reset(self):
     MultiLineParser.reset(self)
     self.gradients = []
Esempio n. 14
0
 def __init__(self, label='gradients', condition=None):
     activator = re.compile(r"Total Gradient")
     deactivator = re.compile(r"^$")
     MultiLineParser.__init__(self, label, activator, deactivator, condition)
     self.re = re.compile(r"\d+\s+\S+\s+(?P<gradient_x>\S+)\s+(?P<gradient_y>\S+)\s+(?P<gradient_z>\S+)")
Esempio n. 15
0
 def reset(self):
     MultiLineParser.reset(self)
     self.molecules = []
Esempio n. 16
0
 def __init__(self, label='output_molecules', condition=None):
     activator = re.compile(r"n\s+atoms\s+geometry")
     deactivator = re.compile(r"}$")
     MultiLineParser.__init__(self, label, activator, deactivator, condition)
     self.re = re.compile(r"(?P<symbol>\S+)\s*\[\s*(?P<x>\S+)\s*(?P<y>\S+)\s*(?P<z>\S+)\s*\]")