1616 # 2. No wavelength provided, expected empty array of tth and wavelength UserWarning
1717 (None , np .empty ((0 )), np .empty ((0 ))),
1818 # C2: Use non-empty q values to compute tth with or without wavelength
19- # 1. No wavelength provided, expect valid tth values in degrees with wavelength UserWarning
20- (
19+ ( # 1. No wavelength provided, expect valid tth values in degrees with wavelength UserWarning
2120 None ,
2221 np .array ([0 , 0.2 , 0.4 , 0.6 , 0.8 , 1 ]),
2322 np .array ([0 , 1 , 2 , 3 , 4 , 5 ]),
2423 ),
25- # 2. Wavelength provided, expect tth values of 2*arcsin(q) in degrees
26- (4 * np .pi , np .array ([0 , 1 / np .sqrt (2 ), 1.0 ]), np .array ([0 , 90.0 , 180.0 ])),
24+ ( # 2. Wavelength provided, expect tth values of 2*arcsin(q) in degrees
25+ 4 * np .pi ,
26+ np .array ([0 , 1 / np .sqrt (2 ), 1.0 ]),
27+ np .array ([0 , 90.0 , 180.0 ]),
28+ ),
2729 ],
2830)
2931def test_q_to_tth (wavelength , q , expected_tth , wavelength_warning_msg ):
@@ -39,14 +41,12 @@ def test_q_to_tth(wavelength, q, expected_tth, wavelength_warning_msg):
3941 "wavelength, q, expected_error_type" ,
4042 [
4143 # Test ValeuError in q to tth conversion with invalid two-theta values.
42- # C1: Invalid q values that result in tth > 180 degrees, expect ValueError
43- (
44+ ( # C1: Invalid q values that result in tth > 180 degrees, expect ValueError
4445 4 * np .pi ,
4546 np .array ([0.2 , 0.4 , 0.6 , 0.8 , 1 , 1.2 ]),
4647 ValueError ,
4748 ),
48- # C2: Wrong wavelength that results in tth > 180 degrees, expect ValueError
49- (
49+ ( # C2: Wrong wavelength that results in tth > 180 degrees, expect ValueError
5050 100 ,
5151 np .array ([0 , 0.2 , 0.4 , 0.6 , 0.8 , 1 ]),
5252 ValueError ,
@@ -69,14 +69,12 @@ def test_q_to_tth_bad(wavelength, q, expected_error_type, invalid_q_or_d_or_wave
6969 # 2. No wavelength provided, expected empty array of q and wavelength UserWarning
7070 (4 * np .pi , np .array ([]), np .array ([])),
7171 # C2: Use non-empty tth values between 0-180 degrees to compute q, with or without wavelength
72- # 1. No wavelength provided, expect valid q values between 0-1
73- (
72+ ( # 1. No wavelength provided, expect valid q values between 0-1
7473 None ,
7574 np .array ([0 , 30 , 60 , 90 , 120 , 180 ]),
7675 np .array ([0 , 1 , 2 , 3 , 4 , 5 ]),
7776 ),
78- # 2. Wavelength provided, expect expected q values are sin15, sin30, sin45, sin60, sin90
79- (
77+ ( # 2. Wavelength provided, expect expected q values are sin15, sin30, sin45, sin60, sin90
8078 4 * np .pi ,
8179 np .array ([0 , 30.0 , 60.0 , 90.0 , 120.0 , 180.0 ]),
8280 np .array ([0 , 0.258819 , 0.5 , 0.707107 , 0.866025 , 1 ]),
@@ -97,15 +95,13 @@ def test_tth_to_q(wavelength, tth, expected_q, wavelength_warning_msg):
9795 "wavelength, tth, expected_error_type, expected_error_msg" ,
9896 [
9997 # C1: Invalid tth value of > 180 degrees provided, with or without wavelength
100- # 1. No wavelength provided, expect two theta ValueError
101- (
98+ ( # 1. No wavelength provided, expect two theta ValueError
10299 None ,
103100 np .array ([0 , 30 , 60 , 90 , 120 , 181 ]),
104101 ValueError ,
105102 "Two theta exceeds 180 degrees. Please check the input values for errors." ,
106103 ),
107- # 2. Wavelength provided, expect two theta ValueError
108- (
104+ ( # 2. Wavelength provided, expect two theta ValueError
109105 4 * np .pi ,
110106 np .array ([0 , 30 , 60 , 90 , 120 , 181 ]),
111107 ValueError ,
@@ -125,14 +121,12 @@ def test_tth_to_q_bad(wavelength, tth, expected_error_type, expected_error_msg):
125121 # C1: Empty q values, expect empty d values
126122 (np .array ([]), np .array ([]), False ),
127123 # C2:
128- # 1. Valid q values, expect d values without warning
129- (
124+ ( # 1. Valid q values, expect d values without warning
130125 np .array ([0.1 , 1 * np .pi , 2 * np .pi , 3 * np .pi , 4 * np .pi , 5 * np .pi ]),
131126 np .array ([62.83185307 , 2 , 1 , 0.66667 , 0.5 , 0.4 ]),
132127 False ,
133128 ),
134- # 2. Valid q values containing 0, expect d values with divide by zero warning
135- (
129+ ( # 2. Valid q values containing 0, expect d values with divide by zero warning
136130 np .array ([0 , 1 * np .pi , 2 * np .pi , 3 * np .pi , 4 * np .pi , 5 * np .pi ]),
137131 np .array ([np .inf , 2 , 1 , 0.66667 , 0.5 , 0.4 ]),
138132 True ,
@@ -180,8 +174,7 @@ def test_d_to_q(d, expected_q, zero_divide_error_expected):
180174 (4 * np .pi , np .array ([]), np .array ([]), False ),
181175 # C3: User specified valid tth values between 0-180 degrees (without wavelength)
182176 (None , np .array ([0 , 30 , 60 , 90 , 120 , 180 ]), np .array ([0 , 1 , 2 , 3 , 4 , 5 ]), False ),
183- # C4: User specified valid tth values between 0-180 degrees (with wavelength)
184- (
177+ ( # C4: User specified valid tth values between 0-180 degrees (with wavelength)
185178 4 * np .pi ,
186179 np .array ([0 , 30.0 , 60.0 , 90.0 , 120.0 , 180.0 ]),
187180 np .array ([np .inf , 24.27636 , 12.56637 , 8.88577 , 7.25520 , 6.28319 ]),
@@ -204,15 +197,13 @@ def test_tth_to_d(wavelength, tth, expected_d, divide_by_zero_warning_expected,
204197@pytest .mark .parametrize (
205198 "wavelength, tth, expected_error_type, expected_error_msg" ,
206199 [
207- # C1: Invalid tth value of > 180 degrees, no wavelength, expect two theta ValueError
208- (
200+ ( # C1: Invalid tth value of > 180 degrees, no wavelength, expect two theta ValueError
209201 None ,
210202 np .array ([0 , 30 , 60 , 90 , 120 , 181 ]),
211203 ValueError ,
212204 "Two theta exceeds 180 degrees. Please check the input values for errors." ,
213205 ),
214- # C2: Invalid tth value of > 180 degrees with wavelength, expect two theta ValueError
215- (
206+ ( # C2: Invalid tth value of > 180 degrees with wavelength, expect two theta ValueError
216207 4 * np .pi ,
217208 np .array ([0 , 30 , 60 , 90 , 120 , 181 ]),
218209 ValueError ,
@@ -234,8 +225,7 @@ def test_tth_to_d_invalid(wavelength, tth, expected_error_type, expected_error_m
234225 (4 * np .pi , np .empty ((0 )), np .empty (0 ), False ),
235226 # C3: Valid d values, no wavelength, expect valid and non-empty tth values
236227 (None , np .array ([1 , 0.8 , 0.6 , 0.4 , 0.2 , 0 ]), np .array ([0 , 1 , 2 , 3 , 4 , 5 ]), True ),
237- # C4: Valid d values with wavelength, expect valid and non-empty thh values
238- (
228+ ( # C4: Valid d values with wavelength, expect valid and non-empty thh values
239229 4 * np .pi ,
240230 np .array ([4 * np .pi , 4 / np .sqrt (2 ) * np .pi , 4 / np .sqrt (3 ) * np .pi ]),
241231 np .array ([60.0 , 90.0 , 120.0 ]),
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