Source code for simbad.parsers.refmac_parser

"""Returns scores from a refmac log file"""

__author__ = "Adam Simpkin"
__date__ = "03 May 2017"
__version__ = "0.1"

import simbad.parsers


[docs]class RefmacParser(simbad.parsers._Parser): """Class to mine information from a refmac log file""" def __init__(self, logfile): super(RefmacParser, self).__init__(logfile) self.init_r_free = 1.0 self.init_r_fact = 1.0 self.final_r_free = 1.0 self.final_r_fact = 1.0 self.version = None self.parse()
[docs] def parse(self): with open(self.fname) as f: for line in f: if line.startswith(" ### CCP4") and "version" in line: self.version = line.split()[5] elif line.startswith(" R factor"): fields = line.strip().split() self.init_r_fact = float(fields[-2]) self.final_r_fact = float(fields[-1]) elif line.startswith(" R free"): fields = line.strip().split() self.init_r_free = float(fields[-2]) self.final_r_free = float(fields[-1])