def dlsall(threshold=0.01, refine_cell=False): import pykriber import pydls keys = pykriber.extract_all_keys_from_strudat() print "Threshold = {}".format(threshold) print print "framework Rval" for key in keys: pykriber.strudat2dls(args=["addo"], keys=key) if refine_cell: enable_cdls() pydls.dls76(args=["dlsinp"]) rval = get_R_from_dls76_out() marker = "**" if rval < threshold else " \n" print "{:10s} {:.4f} {}".format(key, rval, marker), if rval < threshold: pykriber.strudat2cif(args=["addo"], keys=key, verbose=False) nfilea2cif(cif=key + ".cif", out=key + "_dls.cif") print " >> Wrote file {}".format(key + "_dls.cif")
def dlsall(threshold=0.01, refine_cell=False): import pykriber import pydls keys = pykriber.extract_all_keys_from_strudat() print "Threshold = {}".format(threshold) print print "framework Rval" for key in keys: pykriber.strudat2dls(args=["addo"], keys=key) if refine_cell: enable_cdls() pydls.dls76(args=["dlsinp"]) rval = get_R_from_dls76_out() marker = "**" if rval < threshold else " \n" print "{:10s} {:.4f} {}".format(key, rval, marker), if rval < threshold: pykriber.strudat2cif(args=["addo"], keys=key, verbose=False) nfilea2cif(cif=key+".cif", out=key+"_dls.cif") print " >> Wrote file {}".format(key+"_dls.cif")
def fo2cif_entry(): fns = sys.argv[1:] if not fns: print "No files given. \n \n >> Usage: fo2cif foc.out [...]" sys.exit() strudat = open("strudat", "w") for fn in fns: fo2strudat(fn, fout=strudat) strudat.close() import pykriber pykriber.strudat2cif()
def fo2cif_entry(): fns = sys.argv[1:] if not fns: print "No files given. \n \n >> Usage: fo2cif foc.out [...]" exit() strudat = open("strudat", "w") for fn in fns: fo2strudat(fn, fout=strudat) strudat.close() import pykriber pykriber.strudat2cif()