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()
