Asphericity.py

from .Base import Base
 
class Asphericity(Base):
    """
    Class for analysis of asphericities.
    """
 
    def __init__(self, run):
        """
        The constructor.
 
        @param[in] run
                   The run to analyze, as an instance of `Run`.
        """
 
        super(Asphericity, self).__init__(run)
 
 
    def getMPLAxesForValueAsFunctionOfTime(self):
        """
        Returns a `matplotlib.axes.Axes` object that contains a plot of the
        asphericity, with the horizontal axis showing the simulation
        time `t`, and the vertical axis showing the asphericity at that
        point in time.
        """
 
        import matplotlib.figure
 
        figure = matplotlib.figure.Figure()
        axes = figure.add_subplot(1, 1, 1)
        lines = []
        legendLabels = []
 
        data = self.getValueAsFunctionOfTime()
        _line, = axes.plot(data.keys(), data.values())
        lines.append(_line)
        legendLabels.append("Asphericity")
 
        axes.legend(lines, legendLabels)
 
        axes.set_title("Star Polymer Asphericity")
        axes.set_xlabel("Simulation Time t")
        axes.set_ylabel("Asphericity")
 
        return axes
 
 
    def _computeValueAsFunctionOfTime(self):
        """
        Takes the raw simulation output, and computes the asphericity as
        a function of time. The result is returned as an
        `collcections.OrderedDict`.
        """
 
        from collections import OrderedDict
 
        config = self.getRun().getConfiguration()
        snapshots = self._getSnapshots()
        starPolymers = self._getStarPolymers()
 
        ret = OrderedDict()
        timestep = config["mpc.timestep"]
        time = timestep * config["mpc.warmupSteps"]
 
        while True:
            time += timestep
 
            particles = snapshots.readTimestep()
            particles.setUniformMass(starPolymers.getParticleMass())
 
            if particles.isEmpty():
                break
 
            particles.shiftToCenterOfMassFrame()
            starPolymers.setParticles(particles)
 
            ret[time] = particles.getAsphericity()
 
        return ret
 
 
    def _getCacheFilename(self):
        """
        Returns the filename where cached data is (expected to be) saved to.
        """
 
        return "asphericity.txt"