#print CAcoord
for entry in res:
diff_list = entry[2]
if len(diff_list) != 0 and diff_list != 'no assignment':
min_value = min(x[1] for x in diff_list)
# closest = [x for x in diff_list if x[1] == min_value]
# if entry[1] != closest[0][0]:
# print entry[1], closest[0][0]
# print entry[1], [[x[0], x[1]] for x in diff_list]
#print CAcoord
#print CAm1coord
### Get the NMR spectrum
header, data = papua.readnmrPipe(args['data_file'])
dic = papua.fdata2dic(header)
xn = dic['FDSIZE']
yn = dic['FDSPECNUM']
zn = dic['FDF3SIZE']
data3D = np.reshape(data, (zn, yn, xn)) # data is in 1HN, 13Ca, 15NH order
xsw_hz = dic['FDF2SW'] #H
ysw_hz = dic['FDF3SW'] #C
zsw_hz = dic['FDF1SW'] #N
xobs_mhz = dic['FDF2OBS']
yobs_mhz = dic['FDF3OBS']
zobs_mhz = dic['FDF1OBS']
parser.add_argument('-lev',
'--number_of_levels',
help='Number of levels',
default=10)
parser.add_argument('-fac', '--factor', help='Contour factor', default=1.4)
parser.add_argument('-base', '--base', help='Base contour', default=0)
args = vars(parser.parse_args())
# input_file = args['input_file']
# output_file = args['output_file']
return args
args = getArgs()
header, data = papua.readnmrPipe(args['input_file'])
if args['base']:
base = args['base']
else:
base = np.amax(data) / 15
dic = papua.fdata2dic(header)
dim = dic['FDDIMCOUNT']
#Number of points in F2 (x dimension)
xn = dic['FDSIZE']
yn = dic['FDSPECNUM']
#fdquad = dic['FDQUADFLAG']
#fdtrans = dic['FDTRANSPOSED']