1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23 """The module for the reduced spectral density mapping parameter list object."""
24
25
26 from lib.physical_constants import N15_CSA
27 from specific_analyses.parameter_object import Param_list
28
29
31 """The reduced spectral density mapping parameter list singleton."""
32
33
34 _instance = None
35
37 """Define all the parameters of the analysis."""
38
39
40 if self._initialised: return
41
42
43 Param_list.__init__(self)
44
45
46 self._add_csa(default=N15_CSA)
47
48
49 self._add(
50 'j0',
51 scope = 'spin',
52 string = 'J(0)',
53 desc = 'Spectral density value at 0 MHz - J(0)',
54 py_type = float,
55 set = 'params',
56 grace_string = '\\qJ(0)\\Q',
57 err = True,
58 sim = True
59 )
60 self._add(
61 'jwx',
62 scope = 'spin',
63 string = 'J(wX)',
64 desc = 'Spectral density value at the frequency of the heteronucleus - J(wX)',
65 py_type = float,
66 set = 'params',
67 grace_string = '\\qJ(\\xw\\f{}\\sX\\N)\\Q',
68 err = True,
69 sim = True
70 )
71 self._add(
72 'jwh',
73 scope = 'spin',
74 string = 'J(wH)',
75 desc = 'Spectral density value at the frequency of the proton - J(wH)',
76 py_type = float,
77 set = 'params',
78 grace_string = '\\qJ(\\xw\\f{}\\sH\\N)\\Q',
79 err = True,
80 sim = True
81 )
82
83
84 self._set_uf_title("Reduced spectral density mapping parameters")
85 self._uf_param_table(label="table: J(w) parameters", caption="Reduced spectral density mapping parameters.")
86 self._uf_param_table(label="table: J(w) parameter value setting", caption="Reduced spectral density mapping parameters.")
87 self._uf_param_table(label="table: J(w) parameter value setting with defaults", caption="Reduced spectral density mapping parameter value setting.", default=True)
88
89
90 for doc in self._uf_doc_loop(["table: J(w) parameter value setting", "table: J(w) parameter value setting with defaults"]):
91 doc.add_paragraph("In reduced spectral density mapping, the CSA value must be set prior to the calculation of spectral density values.")
92