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tensid-undo.data@ 1ca493a

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Candidate_v1.7.0 stable

Last change on this file since 1ca493a was 4fc0ea, checked in by Frederik Heber <frederik.heber@…>, 8 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: 4.0 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 8.57748821 6.18184707 23.64838754 NA 0 0 0 0 1
4	2 S SLES 1 6.829953592 9.134263743 22.39148649 SL 3 4 5 6 1.33
5	3 OS1 SLES 1 7.595474141 8.002804447 21.42134811 OSL 2 7 0 0 -0.28
6	4 OS2 SLES 1 5.843165705 8.408677397 23.16431742 O2L 2 0 0 0 -0.65
7	5 OS3 SLES 1 7.849665932 9.666635216 23.27088856 O2L 2 0 0 0 -0.65
8	6 OS4 SLES 1 6.189744793 10.21790371 21.66327553 O2L 2 0 0 0 -0.65
9	7 C2 SLES 1 7.28012552 8.254900094 19.98701558 CC32A 3 8 9 10 -0.11
10	8 H2A SLES 1 6.166710321 8.270337989 19.82199226 HCA2 7 0 0 0 0.09
11	9 H2B SLES 1 7.705119875 9.256093451 19.69849385 HCA2 7 0 0 0 0.09
12	10 C1 SLES 1 7.943510564 7.106436745 19.08881652 CC32A 7 11 12 13 -0.01
13	11 H1B SLES 1 7.591063289 6.106291828 19.43127064 HCA2 10 0 0 0 0.09
14	12 H1A SLES 1 9.053970465 7.146789875 19.18046822 HCA2 10 0 0 0 0.09
15	13 O1 SLES 1 7.697519917 7.067746379 17.63420366 OC30A 10 14 0 0 -0.34
16	14 C2 SLES 1 7.205898191 8.282683479 17.03018561 CC32A 13 15 16 17 -0.01
17	15 H2A SLES 1 6.247200148 8.428568071 17.56541839 HCA2 14 0 0 0 0.09
18	16 H2B SLES 1 7.936539416 9.041806173 17.38970409 HCA2 14 0 0 0 0.09
19	17 C1 SLES 1 6.977233357 8.460405649 15.49610405 CC32A 14 18 19 20 -0.01
20	18 H1B SLES 1 5.934754117 8.174175304 15.23657537 HCA2 17 0 0 0 0.09
21	19 H1A SLES 1 7.131742038 9.523715853 15.22388065 HCA2 17 0 0 0 0.09
22	20 O1 SLES 1 7.70832038 7.699535273 14.48151022 OC30A 17 21 0 0 -0.34
23	21 C1 SLES 1 7.904666684 8.399405783 13.19868533 CTL2 20 22 23 24 -0.18
24	22 H11 SLES 1 7.274794038 9.307068089 13.22284214 HAL2 21 0 0 0 0.09
25	23 H12 SLES 1 8.969082264 8.702822857 13.27765658 HAL2 21 0 0 0 0.09
26	24 C2 SLES 1 7.667683822 7.625654495 11.84171606 CTL2 21 25 26 27 -0.18
27	25 H21 SLES 1 7.323485769 6.591471368 12.06710153 HAL2 24 0 0 0 0.09
28	26 H22 SLES 1 8.632503773 7.55355309 11.29353187 HAL2 24 0 0 0 0.09
29	27 C3 SLES 1 6.581785478 8.346713387 10.90398335 CTL2 24 28 29 30 -0.18
30	28 H31 SLES 1 5.623834795 7.783406718 10.96146817 HAL2 27 0 0 0 0.09
31	29 H32 SLES 1 6.39745589 9.370579395 11.28600474 HAL2 27 0 0 0 0.09
32	30 C4 SLES 1 7.03468053 8.437230996 9.387760739 CTL2 27 31 32 33 -0.18
33	31 H41 SLES 1 6.507038408 7.651854949 8.807323684 HAL2 30 0 0 0 0.09
34	32 H42 SLES 1 8.125875436 8.23780281 9.320293117 HAL2 30 0 0 0 0.09
35	33 C5 SLES 1 6.727175875 9.861650159 8.738727736 CTL2 30 34 35 36 -0.18
36	34 H51 SLES 1 5.973411369 10.3901303 9.363221268 HAL2 33 0 0 0 0.09
37	35 H52 SLES 1 7.660295188 10.47011282 8.740600253 HAL2 33 0 0 0 0.09
38	36 C6 SLES 1 6.18521269 9.759660365 7.263171512 CTL2 33 37 38 39 -0.18
39	37 H61 SLES 1 5.142802046 9.369857565 7.285648901 HAL2 36 0 0 0 0.09
40	38 H62 SLES 1 6.16009543 10.78056242 6.815302388 HAL2 36 0 0 0 0.09
41	39 C7 SLES 1 7.057151704 8.830205627 6.360884777 CTL2 36 40 41 42 -0.18
42	40 H71 SLES 1 6.771995071 7.771285886 6.548317533 HAL2 39 0 0 0 0.09
43	41 H72 SLES 1 8.127528663 8.952244003 6.639695285 HAL2 39 0 0 0 0.09
44	42 C8 SLES 1 6.890567597 9.136529301 4.851590869 CTL2 39 43 44 45 -0.18
45	43 H81 SLES 1 5.805859723 9.238057971 4.618134674 HAL2 42 0 0 0 0.09
46	44 H82 SLES 1 7.384633133 10.10772147 4.62071317 HAL2 42 0 0 0 0.09
47	45 C9 SLES 1 7.50051502 8.031847547 3.952723567 CTL2 42 46 47 48 -0.18
48	46 H91 SLES 1 7.026934558 7.055905282 4.204912309 HAL2 45 0 0 0 0.09
49	47 H92 SLES 1 8.590023291 7.950347963 4.166800414 HAL2 45 0 0 0 0.09
50	48 C10 SLES 1 7.302248121 8.31363047 2.444516745 CTL2 45 49 50 51 -0.18
51	49 H10 SLES 1 6.211595894 8.372019639 2.225777915 HAL2 48 0 0 0 0.09
52	50 H10 SLES 1 7.75618644 9.299649798 2.196044733 HAL2 48 0 0 0 0.09
53	51 C11 SLES 1 7.941156456 7.220957342 1.546841656 CTL2 48 52 53 54 -0.18
54	52 H11 SLES 1 7.479020121 6.237954882 1.794333484 HAL2 51 0 0 0 0.09
55	53 H11 SLES 1 9.027971697 7.153913061 1.781936327 HAL2 51 0 0 0 0.09
56	54 C12 SLES 1 7.773766224 7.483500723 0.02776038502 CTL3 51 55 56 57 -0.27
57	55 H12 SLES 1 7.223324682 6.643898898 -0.4512227338 HAL3 54 0 0 0 0.09
58	56 H12 SLES 1 8.768944759 7.57887315 -0.4599582559 HAL3 54 0 0 0 0.09
59	57 H12 SLES 1 7.204362552 8.423181296 -0.1422604179 HAL3 54 0 0 0 0.09

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