occupyexch.py 文件源码

def run(self):
        # Create directory contain POSCARs
        import random
        import string

        rd_suffix = ''.join(random.choices(string.ascii_uppercase
                                           + string.digits, k=5))
        working_path = os.getcwd()
        out_dir = os.path.join(working_path,
                               'STRUCTURES_{0:}_{1:}'.format(self.comment,
                                                              rd_suffix))
        if not os.path.exists(out_dir):
            os.makedirs(out_dir)
        else:
            shutil.rmtree(out_dir)
            os.makedirs(out_dir)

        ogg = OccupyGenerator(self.cell)
        g = ogg.gen_nodup_exch(Specie(self.exch1), Specie(self.exch2), self.n)

        if self.tr is not None:
            tr = (Specie(self.tr[0]), self.tr[1])
            applied_restriction = MinDistanceRestriction(tr)

        for n_count, c in enumerate(g):
            if self.mpr:
                if self.tr is not None:
                    condition = c.is_primitive() and applied_restriction.is_satisfied(c)
                else:
                    condition = c.is_primitive()
            else:
                if self.tr is not None:
                    condition = applied_restriction.is_satisfied(c)
                else:
                    condition = True

            if condition:
                if self.refined:
                    c = c.get_refined_pcell()
                out = GeneralIO(c)
                f_suffix = ''.join(random.choices(string.ascii_uppercase
                                                 + string.digits, k=4))
                ofname = "STRUCTURE_{:}_{:}.{:}".format(c.comment, f_suffix, self.outmode)
                lastpath = os.path.join(out_dir, ofname)
                out.write_file(lastpath)