DumbbellAlignment.py

from .EmpiricalDistribution import EmpiricalDistribution
 
import errno
 
class DumbbellAlignment:
    def __init__(self, rundir):
        try:
            self.xx = EmpiricalDistribution(rundir + "/dumbbellBondXXHistogram.data")
            self.yy = EmpiricalDistribution(rundir + "/dumbbellBondYYHistogram.data")
            self.xy = EmpiricalDistribution(rundir + "/dumbbellBondXYHistogram.data")
        except (IOError, OSError) as e:
            if e.errno != errno.ENOENT:
                raise
            self.xx = EmpiricalDistribution(rundir + "/dumbbellBondXXHistogram.gnuplot")
            self.yy = EmpiricalDistribution(rundir + "/dumbbellBondYYHistogram.gnuplot")
            self.xy = EmpiricalDistribution(rundir + "/dumbbellBondXYHistogram.gnuplot")
 
    def getTan2Chi(self):
        #See Kowalik and Winkler, J. Chem. Phys. 138, 104903 (2013), section V.2
        return 2.0 * self.xy.getSampleMean() / (self.xx.getSampleMean() - self.yy.getSampleMean())