crystal.py 文件源码

def unit_cell_volume(self):
        """
        Calculates unit cell volume of a given MOF object.
        """
        a = self.uc_size[0]
        b = self.uc_size[1]
        c = self.uc_size[2]
        alp = math.radians(self.uc_angle[0])
        bet = math.radians(self.uc_angle[1])
        gam = math.radians(self.uc_angle[2])

        volume = 1 - math.cos(alp)**2 - math.cos(bet)**2 - math.cos(gam)**2
        volume += 2 * math.cos(alp) * math.cos(bet) * math.cos(gam)
        volume = a * b * c * math.sqrt(volume)
        frac_volume = volume / (a * b * c)

        self.ucv = volume
        self.frac_ucv = frac_volume