crystal.py 文件源码

def export(self, export_dir, file_format='xyz'):
        """
        Export MOF atom coordinates and names in .xyz format.

        Example usage:
         >>> mof.export(export_dir, file_format='xyz')
        """
        if file_format == 'xyz':
            xyz_path = os.path.join(export_dir, self.name + '.xyz')
            if os.path.exists(xyz_path):
                os.remove(xyz_path)

            with open(xyz_path, 'w') as xyz_file:
                xyz_file.write(str(len(self.atom_coors)) + '\n')
                xyz_file.write(self.name + '\n')
                for atom, coor in zip(self.atom_names, self.atom_coors):
                    xyz_file.write(atom + ' ' + str(coor[0]) + ' ' + str(coor[1]) + ' ' + str(coor[2]) + '\n')

        else:
            file_path = os.path.join(export_dir, self.name + '.' + file_format)
            ase.write(file_path, self.ase_atoms, file_format=file_format)