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24 from os import sep
25
26
27 from data_store import Relax_data_store; ds = Relax_data_store()
28 from math import atan, pi
29 from pipe_control import state
30 from pipe_control.mol_res_spin import get_spin_ids, return_spin
31 from specific_analyses.relax_disp.data import calc_rotating_frame_params, count_relax_times, find_intensity_keys, get_curve_type, has_exponential_exp_type, loop_exp_frq, loop_exp_frq_offset, loop_exp_frq_offset_point, loop_exp_frq_offset_point_time, loop_time, return_offset_data, return_spin_lock_nu1
32 from status import Status; status = Status()
33 from test_suite.unit_tests.base_classes import UnitTestCase
34
35
37 """Unit tests for the functions of the specific_analyses.relax_disp.data module."""
38
40 """Setup some structures for the unit tests."""
41
42
43 ds.add(pipe_name='orig', pipe_type='relax_disp')
44
45
47 """Unit test of the calc_rotating_frame_params() function for R1rho setup.
48
49 This uses the data of the saved state attached to U{bug #21344<https://web.archive.org/web/https://gna.org/bugs/?21344>}.
50 """
51
52
53 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21344_trunc.bz2'
54 state.load_state(statefile, force=True)
55
56 curspin_id = ':5@N'
57 curspin = return_spin(spin_id=curspin_id)
58
59
60 theta_spin_dic, Domega_spin_dic, w_eff_spin_dic, dic_key_list = calc_rotating_frame_params(spin = curspin, spin_id = curspin_id)
61
62 for dic_key in dic_key_list:
63 print(dic_key, theta_spin_dic[dic_key], Domega_spin_dic[dic_key], w_eff_spin_dic[dic_key])
64
65
67 """Unit test of the count_relax_times() function.
68
69 This uses the data of the saved state attached to U{bug #21665<https://web.archive.org/web/https://gna.org/bugs/?21665>}.
70 """
71
72
73 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21665.bz2'
74 state.load_state(statefile, force=True)
75
76
77 data = [
78 ['SQ CPMG', 499862140.0],
79 ['SQ CPMG', 599890858.69999993]
80 ]
81
82
83 indices = [
84 [0, 0],
85 [0, 1]
86 ]
87
88
89 print("Checking the number of time counts.")
90 for id in cdp.exp_type:
91 exp_type = cdp.exp_type[id]
92 frq = cdp.spectrometer_frq[id]
93 point = cdp.cpmg_frqs[id]
94 count = count_relax_times(exp_type = exp_type, frq = frq, point = point, ei = cdp.exp_type_list.index(cdp.exp_type[id]))
95 print(id, exp_type, frq, point, count)
96
97
98 if id.split('A')[0] == 'Z_':
99 self.assertEqual(exp_type, data[0][0])
100 self.assertEqual(frq, data[0][1])
101 elif id.split('B')[0] == 'Z_':
102 self.assertEqual(exp_type, data[1][0])
103 self.assertEqual(frq, data[1][1])
104
105 self.assertEqual(count, 1)
106
107
109 """Unit test of the count_relax_times() function.
110
111 This uses the data of the saved state attached to U{bug #21344<https://web.archive.org/web/https://gna.org/bugs/?21344>}.
112 """
113
114
115 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21344_trunc.bz2'
116 state.load_state(statefile, force=True)
117
118
119 data = dict()
120 data['46_0_35_0'] = ['R1rho', 799777399.1, 118.078, 431.0, 0.0]
121 data['48_0_35_4'] = ['R1rho', 799777399.1, 118.078, 431.0, 0.04]
122 data['47_0_35_10'] = ['R1rho', 799777399.1, 118.078, 431.0, 0.1]
123 data['49_0_35_20'] = ['R1rho', 799777399.1, 118.078, 431.0, 0.2]
124 data['36_0_39_0'] = ['R1rho', 799777399.1, 118.078, 651.2, 0.0]
125 data['39_0_39_4'] = ['R1rho', 799777399.1, 118.078, 651.2, 0.04]
126 data['37_0_39_10'] = ['R1rho', 799777399.1, 118.078, 651.2, 0.1]
127 data['40_0_39_20'] = ['R1rho', 799777399.1, 118.078, 651.2, 0.2]
128 data['38_0_39_40'] = ['R1rho', 799777399.1, 118.078, 651.2, 0.4]
129 data['41_0_41_0'] = ['R1rho', 799777399.1, 118.078, 800.5, 0.0]
130 data['44_0_41_4'] = ['R1rho', 799777399.1, 118.078, 800.5, 0.04]
131 data['42_0_41_10'] = ['R1rho', 799777399.1, 118.078, 800.5, 0.1]
132 data['45_0_41_20'] = ['R1rho', 799777399.1, 118.078, 800.5, 0.2]
133 data['43_0_41_40'] = ['R1rho', 799777399.1, 118.078, 800.5, 0.4]
134 data['31_0_43_0'] = ['R1rho', 799777399.1, 118.078, 984.0, 0.0]
135 data['34_0_43_4'] = ['R1rho', 799777399.1, 118.078, 984.0, 0.04]
136 data['32_0_43_10'] = ['R1rho', 799777399.1, 118.078, 984.0, 0.1]
137 data['35_0_43_20'] = ['R1rho', 799777399.1, 118.078, 984.0, 0.2]
138 data['33_0_43_40'] = ['R1rho', 799777399.1, 118.078, 984.0, 0.4]
139 data['1_0_46_0'] = ['R1rho', 799777399.1, 118.078, 1341.11, 0.0]
140 data['4_0_46_4'] = ['R1rho', 799777399.1, 118.078, 1341.11, 0.04]
141 data['2_0_46_10'] = ['R1rho', 799777399.1, 118.078, 1341.11, 0.1]
142 data['5_0_46_20'] = ['R1rho', 799777399.1, 118.078, 1341.11, 0.2]
143 data['3_0_46_40'] = ['R1rho', 799777399.1, 118.078, 1341.11, 0.4]
144 data['60_0_48_0'] = ['R1rho', 799777399.1, 118.078, 1648.5, 0.0]
145 data['63_0_48_4'] = ['R1rho', 799777399.1, 118.078, 1648.5, 0.04]
146 data['61_0_48_10'] = ['R1rho', 799777399.1, 118.078, 1648.5, 0.1]
147 data['62_0_48_14'] = ['R1rho', 799777399.1, 118.078, 1648.5, 0.14]
148 data['64_0_48_20'] = ['R1rho', 799777399.1, 118.078, 1648.5, 0.2]
149 data['11_500_46_0'] = ['R1rho', 799777399.1, 124.24703146206046, 1341.11, 0.0]
150 data['14_500_46_4'] = ['R1rho', 799777399.1, 124.24703146206046, 1341.11, 0.04]
151 data['12_500_46_10'] = ['R1rho', 799777399.1, 124.24703146206046, 1341.11, 0.1]
152 data['15_500_46_20'] = ['R1rho', 799777399.1, 124.24703146206046, 1341.11, 0.2]
153 data['13_500_46_40'] = ['R1rho', 799777399.1, 124.24703146206046, 1341.11, 0.4]
154 data['50_1000_41_0'] = ['R1rho', 799777399.1, 130.41606292412092, 800.5, 0.0]
155 data['53_1000_41_4'] = ['R1rho', 799777399.1, 130.41606292412092, 800.5, 0.04]
156 data['51_1000_41_10'] = ['R1rho', 799777399.1, 130.41606292412092, 800.5, 0.1]
157 data['54_1000_41_20'] = ['R1rho', 799777399.1, 130.41606292412092, 800.5, 0.2]
158 data['52_1000_41_40'] = ['R1rho', 799777399.1, 130.41606292412092, 800.5, 0.4]
159 data['21_1000_46_0'] = ['R1rho', 799777399.1, 130.41606292412092, 1341.11, 0.0]
160 data['24_1000_46_4'] = ['R1rho', 799777399.1, 130.41606292412092, 1341.11, 0.04]
161 data['22_1000_46_10'] = ['R1rho', 799777399.1, 130.41606292412092, 1341.11, 0.1]
162 data['25_1000_46_20'] = ['R1rho', 799777399.1, 130.41606292412092, 1341.11, 0.2]
163 data['23_1000_46_40'] = ['R1rho', 799777399.1, 130.41606292412092, 1341.11, 0.4]
164 data['65_1000_48_0'] = ['R1rho', 799777399.1, 130.41606292412092, 1648.5, 0.0]
165 data['68_1000_48_4'] = ['R1rho', 799777399.1, 130.41606292412092, 1648.5, 0.04]
166 data['66_1000_48_10'] = ['R1rho', 799777399.1, 130.41606292412092, 1648.5, 0.1]
167 data['67_1000_48_14'] = ['R1rho', 799777399.1, 130.41606292412092, 1648.5, 0.14]
168 data['69_1000_48_20'] = ['R1rho', 799777399.1, 130.41606292412092, 1648.5, 0.2]
169 data['55_2000_41_0'] = ['R1rho', 799777399.1, 142.75412584824184, 800.5, 0.0]
170 data['58_2000_41_4'] = ['R1rho', 799777399.1, 142.75412584824184, 800.5, 0.04]
171 data['56_2000_41_10'] = ['R1rho', 799777399.1, 142.75412584824184, 800.5, 0.1]
172 data['59_2000_41_20'] = ['R1rho', 799777399.1, 142.75412584824184, 800.5, 0.2]
173 data['57_2000_41_40'] = ['R1rho', 799777399.1, 142.75412584824184, 800.5, 0.4]
174 data['6_2000_46_0'] = ['R1rho', 799777399.1, 142.75412584824184, 1341.11, 0.0]
175 data['9_2000_46_4'] = ['R1rho', 799777399.1, 142.75412584824184, 1341.11, 0.04]
176 data['7_2000_46_10'] = ['R1rho', 799777399.1, 142.75412584824184, 1341.11, 0.1]
177 data['10_2000_46_20'] = ['R1rho', 799777399.1, 142.75412584824184, 1341.11, 0.2]
178 data['8_2000_46_40'] = ['R1rho', 799777399.1, 142.75412584824184, 1341.11, 0.4]
179 data['16_5000_46_0'] = ['R1rho', 799777399.1, 179.76831462060457, 1341.11, 0.0]
180 data['19_5000_46_4'] = ['R1rho', 799777399.1, 179.76831462060457, 1341.11, 0.04]
181 data['17_5000_46_10'] = ['R1rho', 799777399.1, 179.76831462060457, 1341.11, 0.1]
182 data['20_5000_46_20'] = ['R1rho', 799777399.1, 179.76831462060457, 1341.11, 0.2]
183 data['18_5000_46_40'] = ['R1rho', 799777399.1, 179.76831462060457, 1341.11, 0.4]
184 data['26_10000_46_0'] = ['R1rho', 799777399.1, 241.45862924120914, 1341.11, 0.0]
185 data['29_10000_46_4'] = ['R1rho', 799777399.1, 241.45862924120914, 1341.11, 0.04]
186 data['27_10000_46_10'] = ['R1rho', 799777399.1, 241.45862924120914, 1341.11, 0.1]
187 data['30_10000_46_20'] = ['R1rho', 799777399.1, 241.45862924120914, 1341.11, 0.2]
188 data['28_10000_46_40'] = ['R1rho', 799777399.1, 241.45862924120914, 1341.11, 0.4]
189
190 time_comp = {
191 '118.078_431.00':4,
192 '118.078_651.20':5,
193 '118.078_800.50':5,
194 '118.078_984.00':5,
195 '118.078_1341.11':5,
196 '118.078_1648.50':5,
197 '124.247_1341.11':5,
198 '130.416_800.50':5,
199 '130.416_1341.11':5,
200 '130.416_1648.50':5,
201 '142.754_800.50':5,
202 '142.754_1341.11':5,
203 '179.768_1341.11':5,
204 '241.459_1341.11':5}
205
206
207 print("Checking the number of time counts.")
208 for id in cdp.exp_type:
209 exp_type = cdp.exp_type[id]
210 frq = cdp.spectrometer_frq[id]
211 offset = cdp.spin_lock_offset[id]
212 point = cdp.spin_lock_nu1[id]
213 count = count_relax_times(exp_type = exp_type, frq = frq, offset=offset, point = point, ei = cdp.exp_type_list.index(cdp.exp_type[id]))
214 print(id, exp_type, frq, offset, point, count)
215
216
217 print(time_comp)
218 self.assertEqual(count, time_comp['%.3f_%.2f'%(offset, point)])
219
220
222 """Unit test of the find_intensity_keys() function.
223
224 This uses the data of the saved state attached to U{bug #21344<https://web.archive.org/web/https://gna.org/bugs/?21344>}.
225 """
226
227
228 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21344_trunc.bz2'
229 state.load_state(statefile, force=True)
230
231
232 data = dict()
233 data['118_431.00_0.00'] = ['46_0_35_0', 'R1rho', 799777399.1, 118.078, 431.0, 0.0]
234 data['118_431.00_0.04'] = ['48_0_35_4', 'R1rho', 799777399.1, 118.078, 431.0, 0.04]
235 data['118_431.00_0.10'] = ['47_0_35_10', 'R1rho', 799777399.1, 118.078, 431.0, 0.1]
236 data['118_431.00_0.20'] = ['49_0_35_20', 'R1rho', 799777399.1, 118.078, 431.0, 0.2]
237 data['118_651.20_0.00'] = ['36_0_39_0', 'R1rho', 799777399.1, 118.078, 651.2, 0.0]
238 data['118_651.20_0.04'] = ['39_0_39_4', 'R1rho', 799777399.1, 118.078, 651.2, 0.04]
239 data['118_651.20_0.10'] = ['37_0_39_10', 'R1rho', 799777399.1, 118.078, 651.2, 0.1]
240 data['118_651.20_0.20'] = ['40_0_39_20', 'R1rho', 799777399.1, 118.078, 651.2, 0.2]
241 data['118_651.20_0.40'] = ['38_0_39_40', 'R1rho', 799777399.1, 118.078, 651.2, 0.4]
242 data['118_800.50_0.00'] = ['41_0_41_0', 'R1rho', 799777399.1, 118.078, 800.5, 0.0]
243 data['118_800.50_0.04'] = ['44_0_41_4', 'R1rho', 799777399.1, 118.078, 800.5, 0.04]
244 data['118_800.50_0.10'] = ['42_0_41_10', 'R1rho', 799777399.1, 118.078, 800.5, 0.1]
245 data['118_800.50_0.20'] = ['45_0_41_20', 'R1rho', 799777399.1, 118.078, 800.5, 0.2]
246 data['118_800.50_0.40'] = ['43_0_41_40', 'R1rho', 799777399.1, 118.078, 800.5, 0.4]
247 data['118_984.00_0.00'] = ['31_0_43_0', 'R1rho', 799777399.1, 118.078, 984.0, 0.0]
248 data['118_984.00_0.04'] = ['34_0_43_4', 'R1rho', 799777399.1, 118.078, 984.0, 0.04]
249 data['118_984.00_0.10'] = ['32_0_43_10', 'R1rho', 799777399.1, 118.078, 984.0, 0.1]
250 data['118_984.00_0.20'] = ['35_0_43_20', 'R1rho', 799777399.1, 118.078, 984.0, 0.2]
251 data['118_984.00_0.40'] = ['33_0_43_40', 'R1rho', 799777399.1, 118.078, 984.0, 0.4]
252 data['118_1341.11_0.00'] = ['1_0_46_0', 'R1rho', 799777399.1, 118.078, 1341.11, 0.0]
253 data['118_1341.11_0.04'] = ['4_0_46_4', 'R1rho', 799777399.1, 118.078, 1341.11, 0.04]
254 data['118_1341.11_0.10'] = ['2_0_46_10', 'R1rho', 799777399.1, 118.078, 1341.11, 0.1]
255 data['118_1341.11_0.20'] = ['5_0_46_20', 'R1rho', 799777399.1, 118.078, 1341.11, 0.2]
256 data['118_1341.11_0.40'] = ['3_0_46_40', 'R1rho', 799777399.1, 118.078, 1341.11, 0.4]
257 data['118_1648.50_0.00'] = ['60_0_48_0', 'R1rho', 799777399.1, 118.078, 1648.5, 0.0]
258 data['118_1648.50_0.04'] = ['63_0_48_4', 'R1rho', 799777399.1, 118.078, 1648.5, 0.04]
259 data['118_1648.50_0.10'] = ['61_0_48_10', 'R1rho', 799777399.1, 118.078, 1648.5, 0.1]
260 data['118_1648.50_0.14'] = ['62_0_48_14', 'R1rho', 799777399.1, 118.078, 1648.5, 0.14]
261 data['118_1648.50_0.20'] = ['64_0_48_20', 'R1rho', 799777399.1, 118.078, 1648.5, 0.2]
262 data['124_1341.11_0.00'] = ['11_500_46_0', 'R1rho', 799777399.1, 124.247031462, 1341.11, 0.0]
263 data['124_1341.11_0.04'] = ['14_500_46_4', 'R1rho', 799777399.1, 124.247031462, 1341.11, 0.04]
264 data['124_1341.11_0.10'] = ['12_500_46_10', 'R1rho', 799777399.1, 124.247031462, 1341.11, 0.1]
265 data['124_1341.11_0.20'] = ['15_500_46_20', 'R1rho', 799777399.1, 124.247031462, 1341.11, 0.2]
266 data['124_1341.11_0.40'] = ['13_500_46_40', 'R1rho', 799777399.1, 124.247031462, 1341.11, 0.4]
267 data['130_800.50_0.00'] = ['50_1000_41_0', 'R1rho', 799777399.1, 130.416062924, 800.5, 0.0]
268 data['130_800.50_0.04'] = ['53_1000_41_4', 'R1rho', 799777399.1, 130.416062924, 800.5, 0.04]
269 data['130_800.50_0.10'] = ['51_1000_41_10', 'R1rho', 799777399.1, 130.416062924, 800.5, 0.1]
270 data['130_800.50_0.20'] = ['54_1000_41_20', 'R1rho', 799777399.1, 130.416062924, 800.5, 0.2]
271 data['130_800.50_0.40'] = ['52_1000_41_40', 'R1rho', 799777399.1, 130.416062924, 800.5, 0.4]
272 data['130_1341.11_0.00'] = ['21_1000_46_0', 'R1rho', 799777399.1, 130.416062924, 1341.11, 0.0]
273 data['130_1341.11_0.04'] = ['24_1000_46_4', 'R1rho', 799777399.1, 130.416062924, 1341.11, 0.04]
274 data['130_1341.11_0.10'] = ['22_1000_46_10', 'R1rho', 799777399.1, 130.416062924, 1341.11, 0.1]
275 data['130_1341.11_0.20'] = ['25_1000_46_20', 'R1rho', 799777399.1, 130.416062924, 1341.11, 0.2]
276 data['130_1341.11_0.40'] = ['23_1000_46_40', 'R1rho', 799777399.1, 130.416062924, 1341.11, 0.4]
277 data['130_1648.50_0.00'] = ['65_1000_48_0', 'R1rho', 799777399.1, 130.416062924, 1648.5, 0.0]
278 data['130_1648.50_0.04'] = ['68_1000_48_4', 'R1rho', 799777399.1, 130.416062924, 1648.5, 0.04]
279 data['130_1648.50_0.10'] = ['66_1000_48_10', 'R1rho', 799777399.1, 130.416062924, 1648.5, 0.1]
280 data['130_1648.50_0.14'] = ['67_1000_48_14', 'R1rho', 799777399.1, 130.416062924, 1648.5, 0.14]
281 data['130_1648.50_0.20'] = ['69_1000_48_20', 'R1rho', 799777399.1, 130.416062924, 1648.5, 0.2]
282 data['143_800.50_0.00'] = ['55_2000_41_0', 'R1rho', 799777399.1, 142.754125848, 800.5, 0.0]
283 data['143_800.50_0.04'] = ['58_2000_41_4', 'R1rho', 799777399.1, 142.754125848, 800.5, 0.04]
284 data['143_800.50_0.10'] = ['56_2000_41_10', 'R1rho', 799777399.1, 142.754125848, 800.5, 0.1]
285 data['143_800.50_0.20'] = ['59_2000_41_20', 'R1rho', 799777399.1, 142.754125848, 800.5, 0.2]
286 data['143_800.50_0.40'] = ['57_2000_41_40', 'R1rho', 799777399.1, 142.754125848, 800.5, 0.4]
287 data['143_1341.11_0.00'] = ['6_2000_46_0', 'R1rho', 799777399.1, 142.754125848, 1341.11, 0.0]
288 data['143_1341.11_0.04'] = ['9_2000_46_4', 'R1rho', 799777399.1, 142.754125848, 1341.11, 0.04]
289 data['143_1341.11_0.10'] = ['7_2000_46_10', 'R1rho', 799777399.1, 142.754125848, 1341.11, 0.1]
290 data['143_1341.11_0.20'] = ['10_2000_46_20', 'R1rho', 799777399.1, 142.754125848, 1341.11, 0.2]
291 data['143_1341.11_0.40'] = ['8_2000_46_40', 'R1rho', 799777399.1, 142.754125848, 1341.11, 0.4]
292 data['180_1341.11_0.00'] = ['16_5000_46_0', 'R1rho', 799777399.1, 179.768314621, 1341.11, 0.0]
293 data['180_1341.11_0.04'] = ['19_5000_46_4', 'R1rho', 799777399.1, 179.768314621, 1341.11, 0.04]
294 data['180_1341.11_0.10'] = ['17_5000_46_10', 'R1rho', 799777399.1, 179.768314621, 1341.11, 0.1]
295 data['180_1341.11_0.20'] = ['20_5000_46_20', 'R1rho', 799777399.1, 179.768314621, 1341.11, 0.2]
296 data['180_1341.11_0.40'] = ['18_5000_46_40', 'R1rho', 799777399.1, 179.768314621, 1341.11, 0.4]
297 data['241_1341.11_0.00'] = ['26_10000_46_0', 'R1rho', 799777399.1, 241.458629241, 1341.11, 0.0]
298 data['241_1341.11_0.04'] = ['29_10000_46_4', 'R1rho', 799777399.1, 241.458629241, 1341.11, 0.04]
299 data['241_1341.11_0.10'] = ['27_10000_46_10', 'R1rho', 799777399.1, 241.458629241, 1341.11, 0.1]
300 data['241_1341.11_0.20'] = ['30_10000_46_20', 'R1rho', 799777399.1, 241.458629241, 1341.11, 0.2]
301 data['241_1341.11_0.40'] = ['28_10000_46_40', 'R1rho', 799777399.1, 241.458629241, 1341.11, 0.4]
302
303
304 print("Checking the id return experiment.")
305 for id in cdp.exp_type:
306 exp_type = cdp.exp_type[id]
307 frq = cdp.spectrometer_frq[id]
308 offset = cdp.spin_lock_offset[id]
309 point = cdp.spin_lock_nu1[id]
310
311
312 for time in loop_time(exp_type=exp_type, frq=frq, offset=offset, point=point):
313 ids = find_intensity_keys(exp_type=exp_type, frq=frq, offset=offset, point=point, time=time)
314
315 print(exp_type, frq, offset, point, time, data["%3.0f_%3.2f_%1.2f"%(offset, point, time)][5], id, ids)
316
317
318 self.assertEqual(len(ids), 1)
319
320 self.assertEqual(time, data["%3.0f_%3.2f_%1.2f"%(offset, point, time)][5])
321 self.assertEqual(ids[0], data["%3.0f_%3.2f_%1.2f"%(offset, point, time)][0])
322
323
325 """Unit test of the get_curve_type() function.
326
327 This uses the data of the saved state attached to U{bug #21665<https://web.archive.org/web/https://gna.org/bugs/?21665>}.
328 """
329
330
331 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21665.bz2'
332 state.load_state(statefile, force=True)
333
334
335 curve_type = get_curve_type()
336 print(curve_type)
337 self.assertEqual(curve_type, 'fixed time')
338
339
341 """Unit test of the has_exponential_exp_type() function.
342
343 This uses the data of the saved state attached to U{bug #21665<https://web.archive.org/web/https://gna.org/bugs/?21665>}.
344 """
345
346
347 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21665.bz2'
348 state.load_state(statefile, force=True)
349
350
351 exponential_exp_type = has_exponential_exp_type()
352 print(exponential_exp_type)
353 self.assertEqual(exponential_exp_type, False)
354
355
357 """Unit test of the loop_exp_frq() function.
358
359 This uses the data of the saved state attached to U{bug #21665<https://web.archive.org/web/https://gna.org/bugs/?21665>}.
360 """
361
362
363 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21665.bz2'
364 state.load_state(statefile, force=True)
365
366
367 data = [
368 ['SQ CPMG', 499862140.0],
369 ['SQ CPMG', 599890858.69999993]
370 ]
371
372
373 indices = [
374 [0, 0],
375 [0, 1]
376 ]
377
378
379 print("Checking the number of iterations of the loop.")
380 count = 0
381 for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True):
382 print(exp_type, frq, ei, mi)
383 count += 1
384 self.assertEqual(count, 2)
385
386
387 print("Checking the values returned by the loop.")
388 index = 0
389 for exp_type, frq, ei, mi in loop_exp_frq(return_indices=True):
390
391 self.assertEqual(exp_type, data[index][0])
392 self.assertEqual(ei, indices[index][0])
393
394
395 self.assertEqual(frq, data[index][1])
396 self.assertEqual(mi, indices[index][1])
397
398
399 index += 1
400
401
403 """Unit test of the loop_exp_frq_offset() function.
404
405 This uses the data of the saved state attached to U{bug #21665<https://web.archive.org/web/https://gna.org/bugs/?21665>}.
406 """
407
408
409 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21665.bz2'
410 state.load_state(statefile, force=True)
411
412
413 data = [
414 ['SQ CPMG', 499862140.0, 0],
415 ['SQ CPMG', 599890858.69999993, 0]
416 ]
417
418
419 indices = [
420 [0, 0, 0],
421 [0, 1, 0]
422 ]
423
424
425 print("Checking the number of iterations of the loop.")
426 count = 0
427 for exp_type, frq, offset, ei, mi, oi in loop_exp_frq_offset(return_indices=True):
428 print(exp_type, frq, offset, ei, mi, oi)
429 count += 1
430 self.assertEqual(count, 2)
431
432
433 print("Checking the values returned by the loop.")
434 index = 0
435 for exp_type, frq, offset, ei, mi, oi in loop_exp_frq_offset(return_indices=True):
436
437 self.assertEqual(exp_type, data[index][0])
438 self.assertEqual(ei, indices[index][0])
439
440
441 self.assertEqual(frq, data[index][1])
442 self.assertEqual(mi, indices[index][1])
443
444
445 self.assertEqual(offset, data[index][2])
446 self.assertEqual(oi, indices[index][2])
447
448
449 index += 1
450
451
453 """Unit test of the loop_exp_frq_offset_point() function.
454
455 This uses the data of the saved state attached to U{bug #21665<https://web.archive.org/web/https://gna.org/bugs/?21665>}.
456 """
457
458
459 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21665.bz2'
460 state.load_state(statefile, force=True)
461
462
463 data = [
464 ['SQ CPMG', 499862140.0, 0, [50.0, 100.0, 150.0, 200.0, 250.0, 300.0, 350.0, 400.0, 450.0, 500.0, 550.0, 600.0, 650.0, 700.0, 800.0, 900.0, 1000.0]],
465 ['SQ CPMG', 599890858.69999993, 0, [33.3333, 66.666, 100.0, 133.333, 166.666, 200.0, 233.333, 266.666, 300.0, 333.333, 366.666, 400.0, 466.666, 533.333, 666.666, 866.666, 1000.0]]
466 ]
467
468
469 indices = [
470 [0, 0, 0, [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]],
471 [0, 1, 0, [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16]]
472 ]
473
474
475 print("Checking the number of iterations of the loop.")
476 count = 0
477 for exp_type, frq, offset, point, ei, mi, oi, di in loop_exp_frq_offset_point(return_indices=True):
478 print(exp_type, frq, offset, point, ei, mi, oi, di)
479 count += 1
480 self.assertEqual(count, 34)
481
482
483 print("Checking the values returned by the loop.")
484 frq_index = 0
485 disp_index = 0
486 for exp_type, frq, offset, point, ei, mi, oi, di in loop_exp_frq_offset_point(return_indices=True):
487
488 self.assertEqual(exp_type, data[frq_index][0])
489 self.assertEqual(ei, indices[frq_index][0])
490
491
492 self.assertEqual(frq, data[frq_index][1])
493 self.assertEqual(mi, indices[frq_index][1])
494
495
496 self.assertEqual(offset, data[frq_index][2])
497 self.assertEqual(oi, indices[frq_index][2])
498
499
500 self.assertAlmostEqual(point, data[frq_index][3][disp_index], 2)
501 self.assertEqual(di, indices[frq_index][3][disp_index])
502
503
504 if disp_index == 16:
505 frq_index += 1
506 disp_index = 0
507 else:
508 disp_index += 1
509
510
512 """Unit test of the loop_exp_frq_offset_point_time() function.
513
514 This uses the data of the saved state attached to U{bug #21665<https://web.archive.org/web/https://gna.org/bugs/?21665>}.
515 """
516
517
518 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21665.bz2'
519 state.load_state(statefile, force=True)
520
521
522 data = [
523 ['SQ CPMG', 499862140.0, 0, [50.0, 100.0, 150.0, 200.0, 250.0, 300.0, 350.0, 400.0, 450.0, 500.0, 550.0, 600.0, 650.0, 700.0, 800.0, 900.0, 1000.0], 0.04],
524 ['SQ CPMG', 599890858.69999993, 0, [33.3333, 66.666, 100.0, 133.333, 166.666, 200.0, 233.333, 266.666, 300.0, 333.333, 366.666, 400.0, 466.666, 533.333, 666.666, 866.666, 1000.0], 0.06]
525 ]
526
527
528 indices = [
529 [0, 0, 0, [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16], 0],
530 [0, 1, 0, [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16], 0]
531 ]
532
533
534 print("Checking the number of iterations of the loop.")
535 count = 0
536 for exp_type, frq, offset, point, time, ei, mi, oi, di, ti in loop_exp_frq_offset_point_time(return_indices=True):
537 print(exp_type, frq, offset, point, time, ei, mi, oi, di, ti)
538 count += 1
539 self.assertEqual(count, 34)
540
541
542 print("Checking the values returned by the loop.")
543 frq_index = 0
544 disp_index = 0
545 for exp_type, frq, offset, point, time, ei, mi, oi, di, ti in loop_exp_frq_offset_point_time(return_indices=True):
546
547 self.assertEqual(exp_type, data[frq_index][0])
548 self.assertEqual(ei, indices[frq_index][0])
549
550
551 self.assertEqual(frq, data[frq_index][1])
552 self.assertEqual(mi, indices[frq_index][1])
553
554
555 self.assertEqual(offset, data[frq_index][2])
556 self.assertEqual(oi, indices[frq_index][2])
557
558
559 self.assertAlmostEqual(point, data[frq_index][3][disp_index], 2)
560 self.assertEqual(di, indices[frq_index][3][disp_index])
561
562
563 self.assertEqual(time, data[frq_index][4])
564 self.assertEqual(ti, indices[frq_index][4])
565
566
567 if disp_index == 16:
568 frq_index += 1
569 disp_index = 0
570 else:
571 disp_index += 1
572
573
575 """U{Bug #21665<https://web.archive.org/web/https://gna.org/bugs/?21665>} catch, the failure due to a a CPMG analysis recorded at two fields at two delay times, using minimise.calculate()."""
576
577
578 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21665.bz2'
579 state.load_state(statefile, force=True)
580
581
582 ncyc_1 = [20, 16, 10, 36, 2, 12, 4, 22, 18, 40, 14, 26, 8, 32, 24, 6, 28]
583 sfrq_1 = 499.86214*1E6
584 time_T2_1 = 0.04
585 cpmg_1 = sorted([ncyc/time_T2_1 for ncyc in ncyc_1])
586
587 ncyc_2 = [28, 4, 32, 60, 2, 10, 16, 8, 20, 52, 18, 40, 6, 12, 24, 14, 22]
588 sfrq_2 = 599.8908587*1E6
589 time_T2_2 = 0.06
590 cpmg_2 = sorted([ncyc/time_T2_2 for ncyc in ncyc_2])
591
592
593
594 i = -1
595 j = -1
596 for exp_type, frq, offset, point, time, ei, mi, oi, di, ti in loop_exp_frq_offset_point_time(return_indices=True):
597 if frq == sfrq_1:
598 i += 1
599 self.assertEqual(time, time_T2_1)
600 self.assertAlmostEqual(point, cpmg_1[i], 3)
601 if frq == sfrq_2:
602 j += 1
603 self.assertEqual(time, time_T2_2)
604 self.assertAlmostEqual(point, cpmg_2[j], 3)
605
606
608 """Unit test of the loop_time() function.
609
610 This uses the data of the saved state attached to U{bug #21665<https://web.archive.org/web/https://gna.org/bugs/?21665>}.
611 """
612
613
614 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21665.bz2'
615 state.load_state(statefile, force=True)
616
617
618 data = [
619 ['SQ CPMG', 499862140.0, 0, [50.0, 100.0, 150.0, 200.0, 250.0, 300.0, 350.0, 400.0, 450.0, 500.0, 550.0, 600.0, 650.0, 700.0, 800.0, 900.0, 1000.0], 0.04],
620 ['SQ CPMG', 599890858.69999993, 0, [33.3333, 66.666, 100.0, 133.333, 166.666, 200.0, 233.333, 266.666, 300.0, 333.333, 366.666, 400.0, 466.666, 533.333, 666.666, 866.666, 1000.0], 0.06]
621 ]
622
623
624 indices = [
625 [0, 0, 0, [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16], 0],
626 [0, 1, 0, [0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16], 0]
627 ]
628
629
630 print("Checking the number of iterations of the loop.")
631 count_frq = 0
632 for dat in data:
633 frq = dat[1]
634 for time, ti in loop_time(frq=frq, return_indices=True):
635 print(time, ti)
636 count_frq += 1
637 self.assertEqual(count_frq, 2)
638
639
641 """Unit test of the loop_time() function for R1rho setup.
642
643 This uses the data of the saved state attached to U{bug #21344<https://web.archive.org/web/https://gna.org/bugs/?21344>}.
644 """
645
646
647 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21344_trunc.bz2'
648 state.load_state(statefile, force=True)
649
650
651 offset_point_time_list = [
652 [118.078, 431.0, [0.0, 0.04, 0.1, 0.2]],
653 [118.078, 651.2, [0.0, 0.04, 0.1, 0.2, 0.4]],
654 [118.078, 800.5, [0.0, 0.04, 0.1, 0.2, 0.4]],
655 [118.078, 984.0, [0.0, 0.04, 0.1, 0.2, 0.4]],
656 [118.078, 1341.11, [0.0, 0.04, 0.1, 0.2, 0.4]],
657 [118.078, 1648.5, [0.0, 0.04, 0.1, 0.14, 0.2]],
658 [124.247031462, 1341.11, [0.0, 0.04, 0.1, 0.2, 0.4]],
659 [130.416062924, 800.5, [0.0, 0.04, 0.1, 0.2, 0.4]],
660 [130.416062924, 1341.11, [0.0, 0.04, 0.1, 0.2, 0.4]],
661 [130.416062924, 1648.5, [0.0, 0.04, 0.1, 0.14, 0.2]],
662 [142.754125848, 800.5, [0.0, 0.04, 0.1, 0.2, 0.4]],
663 [142.754125848, 1341.11, [0.0, 0.04, 0.1, 0.2, 0.4]],
664 [179.768314621, 1341.11, [0.0, 0.04, 0.1, 0.2, 0.4]],
665 [241.458629241, 1341.11, [0.0, 0.04, 0.1, 0.2, 0.4]]]
666
667
668
669 print("Checking the number of iterations of the loop.")
670 frq = 799777399.1
671
672 for offset, point, time_list in offset_point_time_list:
673
674 count = 0
675 for time, ti in loop_time(frq=frq, offset=offset, point=point, return_indices=True):
676 print(frq, offset, point, time, ti, count)
677 self.assertEqual(time, time_list[count])
678 self.assertEqual(ti, count)
679 count += 1
680
681
683 """Unit test of the return_offset_data() function for R1rho setup.
684
685 This uses the data of the saved state attached to U{bug #21344<https://web.archive.org/web/https://gna.org/bugs/?21344>}.
686 """
687
688
689 statefile = status.install_path + sep+'test_suite'+sep+'shared_data'+sep+'dispersion'+sep+'bug_21344_trunc.bz2'
690 state.load_state(statefile, force=True)
691
692
693 field_count = cdp.spectrometer_frq_count
694
695
696 spin_lock_nu1 = return_spin_lock_nu1(ref_flag=False)
697
698
699 all_spin_ids = get_spin_ids()
700
701
702 cur_spin_ids = []
703 cur_spins = []
704 for curspin_id in all_spin_ids:
705
706 curspin = return_spin(spin_id=curspin_id)
707
708
709 if curspin.select == True:
710 cur_spin_ids.append(curspin_id)
711 cur_spins.append(curspin)
712
713
714 sfrq = cdp.spectrometer_frq_list[0]
715
716
717 g1H = 26.7522212 * 1e7
718 g15N = -2.7126 * 1e7
719
720
721 offsets, spin_lock_fields_inter, chemical_shifts, tilt_angles, Delta_omega, w_eff = return_offset_data(spins=cur_spins, spin_ids=cur_spin_ids, field_count=field_count, fields=spin_lock_nu1)
722
723
724 print("Printing the following")
725 print("exp_type curspin_id frq offset{ppm} offsets[ei][si][mi][oi]{rad/s} ei mi oi si di cur_spin.chemical_shift{ppm} chemical_shifts[ei][si][mi]{rad/s} spin_lock_nu1{Hz} tilt_angles[ei][si][mi][oi]{rad}")
726 for si in range(len(cur_spin_ids)):
727 curspin_id = cur_spin_ids[si]
728 cur_spin = cur_spins[si]
729 for exp_type, frq, offset, ei, mi, oi in loop_exp_frq_offset(return_indices=True):
730
731 spin_lock_fields = spin_lock_nu1[ei][mi][oi]
732 for di in range(len(spin_lock_fields)):
733 print("%-8s %-10s %11.1f %8.4f %12.5f %i %i %i %i %i %7.3f %12.5f %12.5f %12.5f"%(exp_type, curspin_id, frq, offset, offsets[ei][si][mi][oi], ei, mi, oi, si, di, cur_spin.chemical_shift, chemical_shifts[ei][si][mi], spin_lock_fields[di], tilt_angles[ei][si][mi][oi][di]))
734
735 self.assertEqual(chemical_shifts[ei][si][mi], cur_spin.chemical_shift * 2.0 * pi * sfrq / g1H * g15N * 1e-6)
736
737 self.assertEqual(offsets[ei][si][mi][oi], offset * 2.0 * pi * sfrq / g1H * g15N * 1e-6)
738
739 c_omega1 = spin_lock_fields[di] * 2.0 * pi
740 c_Delta_omega = chemical_shifts[ei][si][mi] - offsets[ei][si][mi][oi]
741 if c_omega1 / c_Delta_omega > 0:
742 c_theta = atan(c_omega1 / c_Delta_omega)
743 else:
744 c_theta = pi + atan(c_omega1 / c_Delta_omega)
745 self.assertAlmostEqual(tilt_angles[ei][si][mi][oi][di], c_theta, 15)
746