wham.py 文件源码

def _init_read_free(self):
        # subverted... interpret self.filename as a numpy array
        try:
            FEC = self.filename  # FreeEnergyContainer?
            F = FEC.F
        except AttributeError:
            super(DerivedFreeEnergy,self)._init_read_free()
            return
        self._midpoints = (FEC.X, FEC.Y)
        self._X = FEC.X
        self._Y = FEC.Y
        self._free_energy = numpy.ma.array(F, mask=numpy.logical_not(numpy.isfinite(F)),
                                           fill_value=1000);
        # reconstruct what input histogram2d would need
        self._edges = (self._mid2edges(self._X),    # NMP bin edges
                       self._mid2edges(self._Y))    # LID bin edges