@@ -29,7 +29,7 @@ def pystog_cli(kwargs=None):
2929 args = parser .parse_args ()
3030 if args .json :
3131 print ("loading config from '%s'" % args .json )
32- with open (args .json , 'r' ) as f :
32+ with open (args .json , "r" ) as f :
3333 kwargs = json .load (f )
3434
3535 else :
@@ -41,34 +41,37 @@ def pystog_cli(kwargs=None):
4141
4242 # Merge S(Q) files
4343 stog = StoG (** kwargs )
44- stog .read_all_data (skiprows = 3 )
45- stog .merge_data ()
46- stog .write_out_merged_sq ()
47-
48- # Initial S(Q) -> g(r) transform
49- stog .transform_merged ()
50- stog .write_out_merged_gr ()
51-
52- # TODO: Add the lowR minimizer here
53- # print stog.get_lowR_mean_square()
54-
55- # Set the S(Q) and g(r) if no Fourier Filter
56- r = stog .r_master [stog .gr_title ]
57- q = stog .q_master [stog .sq_title ]
58- sq = stog .sq_master [stog .sq_title ]
59- gr_out = stog .gr_master [stog .gr_title ]
60-
61- # Apply Fourier Filter
62- if "FourierFilter" in kwargs :
63- q , sq , r , gr_out = stog .fourier_filter ()
64-
65- # Apply Lorch Modification
66- if kwargs ["LorchFlag" ]:
67- r , gr_out = stog .apply_lorch (q , sq , r )
68-
69- # Apply final scale number
70- stog ._add_keen_fq (q , sq )
71- stog ._add_keen_gr (r , gr_out )
44+ if "NexusFile" in kwargs :
45+ stog .read_all_nexus_file_banks ()
46+ else :
47+ stog .read_all_data (skiprows = 3 )
48+ stog .merge_data ()
49+ stog .write_out_merged_sq ()
50+
51+ # Initial S(Q) -> g(r) transform
52+ stog .transform_merged ()
53+ stog .write_out_merged_gr ()
54+
55+ # TODO: Add the lowR minimizer here
56+ # print stog.get_lowR_mean_square()
57+
58+ # Set the S(Q) and g(r) if no Fourier Filter
59+ r = stog .r_master [stog .gr_title ]
60+ q = stog .q_master [stog .sq_title ]
61+ sq = stog .sq_master [stog .sq_title ]
62+ gr_out = stog .gr_master [stog .gr_title ]
63+
64+ # Apply Fourier Filter
65+ if "FourierFilter" in kwargs :
66+ q , sq , r , gr_out = stog .fourier_filter ()
67+
68+ # Apply Lorch Modification
69+ if kwargs ["LorchFlag" ]:
70+ r , gr_out = stog .apply_lorch (q , sq , r )
71+
72+ # Apply final scale number
73+ stog ._add_keen_fq (q , sq )
74+ stog ._add_keen_gr (r , gr_out )
7275
7376
7477if __name__ == "__main__" :
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