if arguments["list_geometries"]: if arguments["--ele"]: str_ = cond_sql_or("id_tab.name", arguments["--ele"]) str_ = "AND".join(str_) else: str_ = '(1)' print ", ".join(list_geo(str_)) elif arguments["list_elements"]: str_ = cond_sql_or("geo_tab.name", arguments["--geo"]) str_ = "AND".join(str_) l = [x for x in list_ele(str_) if "-" not in x and "+" not in x] print ", ".join(l) elif arguments["get_g09"] or arguments["get_xyz"]: from collections import namedtuple get_general = namedtuple('get_general', ['get', 'ext']) if arguments['get_g09']: g = get_general(get=get_g09, ext='.com') elif arguments['get_xyz']: g = get_general(get=get_xyz, ext='.xyz') l_geo = arguments["--geo"]
where = "AND".join(cond) else: where = '(1)' r = list_geo(where_cond=where) assert r, "No geometries for {0} elements".format(arguments["--ele"]) print ", ".join(r) elif arguments["list_elements"]: if arguments['--geo']: cond = cond_sql_or("geo_tab.name", arguments["--geo"]) where = "AND".join(str_) r = list_ele(where_cond=where) assert r, "No element for {0} geometries".format( arguments["--geo"]) print ", ".join(r) elif arguments['--run']: from src.calc import BigData q = BigData(d_arguments=arguments) print ", ".join(q.l_element) elif arguments["get_multiplicity"]: l_ele = arguments["--ele"] l = [str(get_multiplicity(ele)) for ele in l_ele] print " ".join(l)
where = "AND".join(cond) else: where = '(1)' r = list_geo(where_cond=where) assert r, "No geometries for {0} elements".format(arguments["--ele"]) print ", ".join(r) elif arguments["list_elements"]: if arguments['--geo']: cond = cond_sql_or("geo_tab.name", arguments["--geo"]) where = "AND".join(str_) r = list_ele(where_cond=where) assert r, "No element for {0} geometries".format(arguments["--geo"]) print ", ".join(r) elif arguments['--run']: from src.calc import BigData q = BigData(d_arguments=arguments) print ", ".join(q.l_element) elif arguments["get_multiplicity"]: l_ele = arguments["--ele"] l = [str(get_multiplicity(ele)) for ele in l_ele] print " ".join(l)