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Candidate_v1.6.1 ChemicalSpaceEvaluator TremoloParser_IncreasedPrecision

Last change on this file since 4fc0ea was 4fc0ea, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

TESTFIX: Changes to various regression and Python tests because of modified output precision.

basically needed to change all .data files diff'ed against in tests.
TESTS: Removed XFAIL from all tests marked earlier as such.
TESTS: for the MolecularDynamics integration tests the ekin files have slightly changed but only in the last digits (typical relative error of 1e-5 at most).

Property mode set to 100644

File size: 7.2 KB

Line
1	# ATOMDATA Id name resName chainID x=3 type neighbors=4 charge
2	# Box 20 0 0 0 20 0 0 0 20
3	1 NA SLES 1 32.397 35.231 26.737 NA 0 0 0 0 1
4	2 S SLES 1 31.282 33.88 29.208 SL 3 4 5 6 1.33
5	3 OS1 SLES 1 30.788 33.072 28.08 OSL 2 7 0 0 -0.28
6	4 OS2 SLES 1 30.674 35.071 28.658 O2L 2 0 0 0 -0.65
7	5 OS3 SLES 1 32.652 33.652 28.81 O2L 2 0 0 0 -0.65
8	6 OS4 SLES 1 30.761 33.284 30.406 O2L 2 0 0 0 -0.65
9	7 C2 SLES 1 30.018 31.938 28.128 CC32A 3 8 9 10 -0.11
10	8 H2A SLES 1 29.033 32.147 28.623 HCA2 7 0 0 0 0.09
11	9 H2B SLES 1 30.55 31.115 28.675 HCA2 7 0 0 0 0.09
12	10 C1 SLES 1 29.84 31.605 26.631 CC32A 7 11 12 13 -0.01
13	11 H1B SLES 1 29.337 32.448 26.09 HCA2 10 0 0 0 0.09
14	12 H1A SLES 1 30.828 31.408 26.147 HCA2 10 0 0 0 0.09
15	13 O1 SLES 1 29.087 30.49 26.279 OC30A 10 14 0 0 -0.34
16	14 C2 SLES 1 28.503 29.727 27.319 CC32A 13 15 16 17 -0.01
17	15 H2A SLES 1 27.804 30.366 27.931 HCA2 14 0 0 0 0.09
18	16 H2B SLES 1 29.281 29.306 27.998 HCA2 14 0 0 0 0.09
19	17 C1 SLES 1 27.786 28.897 26.193 CC32A 14 18 19 20 -0.01
20	18 H1B SLES 1 26.806 29.197 26.587 HCA2 17 0 0 0 0.09
21	19 H1A SLES 1 28.461 28.076 26.632 HCA2 17 0 0 0 0.09
22	20 O1 SLES 1 27.309 27.793 25.468 OC30A 17 21 0 0 -0.34
23	21 C1 SLES 1 26.479 26.857 26.141 CTL2 20 22 23 24 -0.18
24	22 H11 SLES 1 25.639 27.291 26.752 HAL2 21 0 0 0 0.09
25	23 H12 SLES 1 27.089 26.219 26.829 HAL2 21 0 0 0 0.09
26	24 C2 SLES 1 25.959 26.079 24.933 CTL2 21 25 26 27 -0.18
27	25 H21 SLES 1 25.299 26.683 24.265 HAL2 24 0 0 0 0.09
28	26 H22 SLES 1 26.775 25.623 24.321 HAL2 24 0 0 0 0.09
29	27 C3 SLES 1 25.166 25 25.552 CTL2 24 28 29 30 -0.18
30	28 H31 SLES 1 24.374 25.53 26.148 HAL2 27 0 0 0 0.09
31	29 H32 SLES 1 25.893 24.446 26.208 HAL2 27 0 0 0 0.09
32	30 C4 SLES 1 24.47 23.973 24.719 CTL2 27 31 32 33 -0.18
33	31 H41 SLES 1 23.721 24.443 24.035 HAL2 30 0 0 0 0.09
34	32 H42 SLES 1 25.193 23.397 24.095 HAL2 30 0 0 0 0.09
35	33 C5 SLES 1 23.845 23.159 25.86 CTL2 30 34 35 36 -0.18
36	34 H51 SLES 1 23.187 23.811 26.494 HAL2 33 0 0 0 0.09
37	35 H52 SLES 1 24.641 22.777 26.552 HAL2 33 0 0 0 0.09
38	36 C6 SLES 1 23.033 21.996 25.484 CTL2 33 37 38 39 -0.18
39	37 H61 SLES 1 22.025 22.151 25.956 HAL2 36 0 0 0 0.09
40	38 H62 SLES 1 23.483 21.114 26.014 HAL2 36 0 0 0 0.09
41	39 C7 SLES 1 22.888 21.707 23.985 CTL2 36 40 41 42 -0.18
42	40 H71 SLES 1 22.373 22.516 23.415 HAL2 39 0 0 0 0.09
43	41 H72 SLES 1 23.849 21.466 23.474 HAL2 39 0 0 0 0.09
44	42 C8 SLES 1 22.025 20.5 24.062 CTL2 39 43 44 45 -0.18
45	43 H81 SLES 1 21.09 20.813 24.606 HAL2 42 0 0 0 0.09
46	44 H82 SLES 1 22.598 19.741 24.667 HAL2 42 0 0 0 0.09
47	45 C9 SLES 1 21.583 19.808 22.82 CTL2 42 46 47 48 -0.18
48	46 H91 SLES 1 20.987 20.501 22.185 HAL2 45 0 0 0 0.09
49	47 H92 SLES 1 22.466 19.449 22.245 HAL2 45 0 0 0 0.09
50	48 C10 SLES 1 20.753 18.675 23.42 CTL2 45 49 50 51 -0.18
51	49 H10 SLES 1 19.924 19.1 24.048 HAL2 48 0 0 0 0.09
52	50 H10 SLES 1 21.392 18.056 24.107 HAL2 48 0 0 0 0.09
53	51 C11 SLES 1 20.134 17.748 22.425 CTL2 48 52 53 54 -0.18
54	52 H11 SLES 1 19.484 18.362 21.759 HAL2 51 0 0 0 0.09
55	53 H11 SLES 1 20.961 17.312 21.818 HAL2 51 0 0 0 0.09
56	54 C12 SLES 1 19.337 16.67 23.165 CTL3 51 55 56 57 -0.27
57	55 H12 SLES 1 18.268 16.727 22.882 HAL3 54 0 0 0 0.09
58	56 H12 SLES 1 19.755 15.669 22.942 HAL3 54 0 0 0 0.09
59	57 H12 SLES 1 19.381 16.794 24.275 HAL3 54 0 0 0 0.09
60	58 NA SLES 1 7.156368421 10.12808772 11.24124561 NA 0 0 0 0 1
61	59 S SLES 1 6.041368421 8.777087719 13.71224561 SL 60 61 62 63 1.33
62	60 OS1 SLES 1 5.547368421 7.969087719 12.58424561 OSL 59 64 0 0 -0.28
63	61 OS2 SLES 1 5.433368421 9.968087719 13.16224561 O2L 59 0 0 0 -0.65
64	62 OS3 SLES 1 7.411368421 8.549087719 13.31424561 O2L 59 0 0 0 -0.65
65	63 OS4 SLES 1 5.520368421 8.181087719 14.91024561 O2L 59 0 0 0 -0.65
66	64 C2 SLES 1 4.777368421 6.835087719 12.63224561 CC32A 60 65 66 67 -0.11
67	65 H2A SLES 1 3.792368421 7.044087719 13.12724561 HCA2 64 0 0 0 0.09
68	66 H2B SLES 1 5.309368421 6.012087719 13.17924561 HCA2 64 0 0 0 0.09
69	67 C1 SLES 1 4.599368421 6.502087719 11.13524561 CC32A 64 68 69 70 -0.01
70	68 H1B SLES 1 4.096368421 7.345087719 10.59424561 HCA2 67 0 0 0 0.09
71	69 H1A SLES 1 5.587368421 6.305087719 10.65124561 HCA2 67 0 0 0 0.09
72	70 O1 SLES 1 3.846368421 5.387087719 10.78324561 OC30A 67 71 0 0 -0.34
73	71 C2 SLES 1 3.262368421 4.624087719 11.82324561 CC32A 70 72 73 74 -0.01
74	72 H2A SLES 1 2.563368421 5.263087719 12.43524561 HCA2 71 0 0 0 0.09
75	73 H2B SLES 1 4.040368421 4.203087719 12.50224561 HCA2 71 0 0 0 0.09
76	74 C1 SLES 1 2.545368421 3.794087719 10.69724561 CC32A 71 75 76 77 -0.01
77	75 H1B SLES 1 1.565368421 4.094087719 11.09124561 HCA2 74 0 0 0 0.09
78	76 H1A SLES 1 3.220368421 2.973087719 11.13624561 HCA2 74 0 0 0 0.09
79	77 O1 SLES 1 2.068368421 2.690087719 9.972245614 OC30A 74 78 0 0 -0.34
80	78 C1 SLES 1 1.238368421 1.754087719 10.64524561 CTL2 77 79 80 81 -0.18
81	79 H11 SLES 1 0.3983684211 2.188087719 11.25624561 HAL2 78 0 0 0 0.09
82	80 H12 SLES 1 1.848368421 1.116087719 11.33324561 HAL2 78 0 0 0 0.09
83	81 C2 SLES 1 0.7183684211 0.9760877193 9.437245614 CTL2 78 82 83 84 -0.18
84	82 H21 SLES 1 0.05836842105 1.580087719 8.769245614 HAL2 81 0 0 0 0.09
85	83 H22 SLES 1 1.534368421 0.5200877193 8.825245614 HAL2 81 0 0 0 0.09
86	84 C3 SLES 1 -0.07463157895 -0.1029122807 10.05624561 CTL2 81 85 86 87 -0.18
87	85 H31 SLES 1 -0.8666315789 0.4270877193 10.65224561 HAL2 84 0 0 0 0.09
88	86 H32 SLES 1 0.6523684211 -0.6569122807 10.71224561 HAL2 84 0 0 0 0.09
89	87 C4 SLES 1 -0.7706315789 -1.129912281 9.223245614 CTL2 84 88 89 90 -0.18
90	88 H41 SLES 1 -1.519631579 -0.6599122807 8.539245614 HAL2 87 0 0 0 0.09
91	89 H42 SLES 1 -0.04763157895 -1.705912281 8.599245614 HAL2 87 0 0 0 0.09
92	90 C5 SLES 1 -1.395631579 -1.943912281 10.36424561 CTL2 87 91 92 93 -0.18
93	91 H51 SLES 1 -2.053631579 -1.291912281 10.99824561 HAL2 90 0 0 0 0.09
94	92 H52 SLES 1 -0.5996315789 -2.325912281 11.05624561 HAL2 90 0 0 0 0.09
95	93 C6 SLES 1 -2.207631579 -3.106912281 9.988245614 CTL2 90 94 95 96 -0.18
96	94 H61 SLES 1 -3.215631579 -2.951912281 10.46024561 HAL2 93 0 0 0 0.09
97	95 H62 SLES 1 -1.757631579 -3.988912281 10.51824561 HAL2 93 0 0 0 0.09
98	96 C7 SLES 1 -2.352631579 -3.395912281 8.489245614 CTL2 93 97 98 99 -0.18
99	97 H71 SLES 1 -2.867631579 -2.586912281 7.919245614 HAL2 96 0 0 0 0.09
100	98 H72 SLES 1 -1.391631579 -3.636912281 7.978245614 HAL2 96 0 0 0 0.09
101	99 C8 SLES 1 -3.215631579 -4.602912281 8.566245614 CTL2 96 100 101 102 -0.18
102	100 H81 SLES 1 -4.150631579 -4.289912281 9.110245614 HAL2 99 0 0 0 0.09
103	101 H82 SLES 1 -2.642631579 -5.361912281 9.171245614 HAL2 99 0 0 0 0.09
104	102 C9 SLES 1 -3.657631579 -5.294912281 7.324245614 CTL2 99 103 104 105 -0.18
105	103 H91 SLES 1 -4.253631579 -4.601912281 6.689245614 HAL2 102 0 0 0 0.09
106	104 H92 SLES 1 -2.774631579 -5.653912281 6.749245614 HAL2 102 0 0 0 0.09
107	105 C10 SLES 1 -4.487631579 -6.427912281 7.924245614 CTL2 102 106 107 108 -0.18
108	106 H10 SLES 1 -5.316631579 -6.002912281 8.552245614 HAL2 105 0 0 0 0.09
109	107 H10 SLES 1 -3.848631579 -7.046912281 8.611245614 HAL2 105 0 0 0 0.09
110	108 C11 SLES 1 -5.106631579 -7.354912281 6.929245614 CTL2 105 109 110 111 -0.18
111	109 H11 SLES 1 -5.756631579 -6.740912281 6.263245614 HAL2 108 0 0 0 0.09
112	110 H11 SLES 1 -4.279631579 -7.790912281 6.322245614 HAL2 108 0 0 0 0.09
113	111 C12 SLES 1 -5.903631579 -8.432912281 7.669245614 CTL3 108 112 113 114 -0.27
114	112 H12 SLES 1 -6.972631579 -8.375912281 7.386245614 HAL3 111 0 0 0 0.09
115	113 H12 SLES 1 -5.485631579 -9.433912281 7.446245614 HAL3 111 0 0 0 0.09
116	114 H12 SLES 1 -5.859631579 -8.308912281 8.779245614 HAL3 111 0 0 0 0.09

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