source: tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data@ bd19c1

Candidate_v1.6.1 Candidate_v1.7.0 ChemicalSpaceEvaluator Exclude_Hydrogens_annealWithBondGraph ForceAnnealing_with_BondGraph_contraction-expansion stable
Last change on this file since bd19c1 was bd19c1, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

Capping BB update step at 0.2 and general BB stepwidth at maximum of 1.

  • TESTFIX: Python regression tests on ForceAnnealing for five carbon have been modified. With bondgraph results are not as good as before.
  • Property mode set to 100644
File size: 8.5 KB
RevLine 
[075357]1# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
2# Box 20 0 0 0 20 0 0 0 20
3C 1 6 10 10 0 0 0 0 0 0 2 0 0 0
[90ece9]4C 2 7.6 10 10 0 0 0 -0.264589 0 0 1 3 0 0
5C 3 8.7 10 10 0 0 0 0.529177 0 0 2 4 0 0
6C 4 10.8 10 10 0 0 0 -0.264589 0 0 3 5 0 0
[075357]7C 5 12.4 10 10 0 0 0 0 0 0 4 0 0 0
8# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
[90ece9]9C 1 6 10 10 0 0 0 -0.014002 0 0 2 0 0 0
10C 2 7.57354 10 10 0 0 0 -0.208581 0 0 1 3 0 0
11C 3 8.75292 10 10 0 0 0 0.445144 0 0 2 4 0 0
12C 4 10.7735 10 10 0 0 0 -0.208538 0 0 3 5 0 0
13C 5 12.4 10 10 0 0 0 -0.0140232 0 0 4 0 0 0
14# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
[bd19c1]15C 1 6.0272 10 10 0 0 0 -0.0269616 0 0 2 0 0 0
16C 2 7.57625 10 10 0 0 0 -0.156181 0 0 1 3 0 0
17C 3 8.83016 10 10 0 0 0 0.33054 0 0 2 4 0 0
18C 4 10.7087 10 10 0 0 0 -0.117287 0 0 3 5 0 0
19C 5 12.3656 10 10 0 0 0 -0.0301102 0 0 4 0 0 0
20# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
21C 1 6.04114 10 10 0 0 0 -0.00806995 0 0 2 0 0 0
22C 2 7.62589 10 10 0 0 0 -0.147588 0 0 1 3 0 0
23C 3 8.93174 10 10 0 0 0 0.225858 0 0 2 4 0 0
24C 4 10.6644 10 10 0 0 0 -0.0370742 0 0 3 5 0 0
25C 5 12.327 10 10 0 0 0 -0.0331265 0 0 4 0 0 0
26# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
27C 1 6.06597 10 10 0 0 0 -0.0332429 0 0 2 0 0 0
28C 2 7.60315 10 10 0 0 0 -0.0764926 0 0 1 3 0 0
29C 3 8.99578 10 10 0 0 0 0.129484 0 0 2 4 0 0
30C 4 10.6331 10 10 0 0 0 0.0122663 0 0 3 5 0 0
31C 5 12.2936 10 10 0 0 0 -0.0320152 0 0 4 0 0 0
32# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
33C 1 6.05977 10 10 0 0 0 -0.0256492 0 0 2 0 0 0
34C 2 7.6113 10 10 0 0 0 -0.0706293 0 0 1 3 0 0
35C 3 9.02936 10 10 0 0 0 0.0940242 0 0 2 4 0 0
36C 4 10.6251 10 10 0 0 0 0.0298773 0 0 3 5 0 0
37C 5 12.2773 10 10 0 0 0 -0.0276231 0 0 4 0 0 0
38# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
39C 1 6.06029 10 10 0 0 0 -0.0336927 0 0 2 0 0 0
40C 2 7.59662 10 10 0 0 0 -0.0424771 0 0 1 3 0 0
41C 3 9.05268 10 10 0 0 0 0.0561775 0 0 2 4 0 0
42C 4 10.6149 10 10 0 0 0 0.044652 0 0 3 5 0 0
43C 5 12.2615 10 10 0 0 0 -0.0246597 0 0 4 0 0 0
44# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
45C 1 6.06307 10 10 0 0 0 -0.0372594 0 0 2 0 0 0
46C 2 7.59266 10 10 0 0 0 -0.0322851 0 0 1 3 0 0
47C 3 9.06124 10 10 0 0 0 0.0483562 0 0 2 4 0 0
48C 4 10.6212 10 10 0 0 0 0.039339 0 0 3 5 0 0
49C 5 12.2555 10 10 0 0 0 -0.0181508 0 0 4 0 0 0
50# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
51C 1 6.05413 10 10 0 0 0 -0.0338621 0 0 2 0 0 0
52C 2 7.59014 10 10 0 0 0 -0.0262525 0 0 1 3 0 0
53C 3 9.07654 10 10 0 0 0 0.03718 0 0 2 4 0 0
54C 4 10.6332 10 10 0 0 0 0.0346294 0 0 3 5 0 0
55C 5 12.2553 10 10 0 0 0 -0.0116948 0 0 4 0 0 0
56# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
57C 1 6.04174 10 10 0 0 0 -0.0298615 0 0 2 0 0 0
58C 2 7.58531 10 10 0 0 0 -0.0215798 0 0 1 3 0 0
59C 3 9.0881 10 10 0 0 0 0.0297451 0 0 2 4 0 0
60C 4 10.6471 10 10 0 0 0 0.0297927 0 0 3 5 0 0
61C 5 12.2624 10 10 0 0 0 -0.00809641 0 0 4 0 0 0
62# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
63C 1 6.03225 10 10 0 0 0 -0.0288878 0 0 2 0 0 0
64C 2 7.57766 10 10 0 0 0 -0.0119753 0 0 1 3 0 0
65C 3 9.10044 10 10 0 0 0 0.0169231 0 0 2 4 0 0
66C 4 10.6552 10 10 0 0 0 0.0240987 0 0 3 5 0 0
67C 5 12.2555 10 10 0 0 0 -0.000158753 0 0 4 0 0 0
68# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
69C 1 6.02128 10 10 0 0 0 -0.0257233 0 0 2 0 0 0
70C 2 7.57267 10 10 0 0 0 -0.00809641 0 0 1 3 0 0
71C 3 9.10876 10 10 0 0 0 0.0102396 0 0 2 4 0 0
72C 4 10.6642 10 10 0 0 0 0.0180238 0 0 3 5 0 0
73C 5 12.2537 10 10 0 0 0 0.00555636 0 0 4 0 0 0
74# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
75C 1 6.01067 10 10 0 0 0 -0.0232044 0 0 2 0 0 0
76C 2 7.56682 10 10 0 0 0 -0.00519652 0 0 1 3 0 0
77C 3 9.11315 10 10 0 0 0 0.00588445 0 0 2 4 0 0
78C 4 10.6706 10 10 0 0 0 0.013203 0 0 3 5 0 0
79C 5 12.253 10 10 0 0 0 0.00931352 0 0 4 0 0 0
80# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
81C 1 6.00041 10 10 0 0 0 -0.0206961 0 0 2 0 0 0
82C 2 7.5613 10 10 0 0 0 -0.00374128 0 0 1 3 0 0
83C 3 9.11512 10 10 0 0 0 0.00320681 0 0 2 4 0 0
84C 4 10.675 10 10 0 0 0 0.00937702 0 0 3 5 0 0
85C 5 12.2526 10 10 0 0 0 0.0118536 0 0 4 0 0 0
86# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
87C 1 5.99076 10 10 0 0 0 -0.0184524 0 0 2 0 0 0
88C 2 7.55589 10 10 0 0 0 -0.00304806 0 0 1 3 0 0
89C 3 9.11526 10 10 0 0 0 0.00204792 0 0 2 4 0 0
90C 4 10.6785 10 10 0 0 0 0.00574686 0 0 3 5 0 0
91C 5 12.2526 10 10 0 0 0 0.0137057 0 0 4 0 0 0
92# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
93C 1 5.98163 10 10 0 0 0 -0.0166426 0 0 2 0 0 0
94C 2 7.55018 10 10 0 0 0 -0.00277289 0 0 1 3 0 0
95C 3 9.11349 10 10 0 0 0 0.0014817 0 0 2 4 0 0
96C 4 10.6796 10 10 0 0 0 0.00327561 0 0 3 5 0 0
97C 5 12.2519 10 10 0 0 0 0.0146582 0 0 4 0 0 0
98# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
99C 1 5.97375 10 10 0 0 0 -0.0148328 0 0 2 0 0 0
100C 2 7.54572 10 10 0 0 0 -0.00236542 0 0 1 3 0 0
101C 3 9.11322 10 10 0 0 0 0.000624429 0 0 2 4 0 0
102C 4 10.6819 10 10 0 0 0 0.00345024 0 0 3 5 0 0
103C 5 12.2571 10 10 0 0 0 0.0131236 0 0 4 0 0 0
104# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
105C 1 5.96682 10 10 0 0 0 -0.0131448 0 0 2 0 0 0
106C 2 7.54198 10 10 0 0 0 -0.001995 0 0 1 3 0 0
107C 3 9.11337 10 10 0 0 0 0.000550344 0 0 2 4 0 0
108C 4 10.6858 10 10 0 0 0 0.00263001 0 0 3 5 0 0
109C 5 12.2632 10 10 0 0 0 0.0119594 0 0 4 0 0 0
110# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
111C 1 5.96072 10 10 0 0 0 -0.0116049 0 0 2 0 0 0
112C 2 7.53879 10 10 0 0 0 -0.00168808 0 0 1 3 0 0
113C 3 9.11367 10 10 0 0 0 0.000343965 0 0 2 4 0 0
114C 4 10.6892 10 10 0 0 0 0.00210083 0 0 3 5 0 0
115C 5 12.2687 10 10 0 0 0 0.0108481 0 0 4 0 0 0
116# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
117C 1 5.95531 10 10 0 0 0 -0.0102343 0 0 2 0 0 0
118C 2 7.53597 10 10 0 0 0 -0.00147111 0 0 1 3 0 0
119C 3 9.11385 10 10 0 0 0 0.000195796 0 0 2 4 0 0
120C 4 10.6921 10 10 0 0 0 0.00182566 0 0 3 5 0 0
121C 5 12.2738 10 10 0 0 0 0.00968394 0 0 4 0 0 0
122# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
123C 1 5.95052 10 10 0 0 0 -0.00902776 0 0 2 0 0 0
124C 2 7.53346 10 10 0 0 0 -0.0012859 0 0 1 3 0 0
125C 3 9.11397 10 10 0 0 0 0.000116419 0 0 2 4 0 0
126C 4 10.6947 10 10 0 0 0 0.00151874 0 0 3 5 0 0
127C 5 12.2783 10 10 0 0 0 0.00867851 0 0 4 0 0 0
128# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
129C 1 5.94629 10 10 0 0 0 -0.00796941 0 0 2 0 0 0
130C 2 7.53123 10 10 0 0 0 -0.00112715 0 0 1 3 0 0
131C 3 9.11404 10 10 0 0 0 7.93766e-05 0 0 2 4 0 0
132C 4 10.697 10 10 0 0 0 0.00129119 0 0 3 5 0 0
133C 5 12.2824 10 10 0 0 0 0.00772599 0 0 4 0 0 0
134# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
135C 1 5.94255 10 10 0 0 0 -0.00703277 0 0 2 0 0 0
136C 2 7.52926 10 10 0 0 0 -0.000989561 0 0 1 3 0 0
137C 3 9.1141 10 10 0 0 0 3.17506e-05 0 0 2 4 0 0
138C 4 10.699 10 10 0 0 0 0.00111127 0 0 3 5 0 0
139C 5 12.286 10 10 0 0 0 0.0068793 0 0 4 0 0 0
140# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
141C 1 5.93925 10 10 0 0 0 -0.00620725 0 0 2 0 0 0
142C 2 7.52752 10 10 0 0 0 -0.000883726 0 0 1 3 0 0
143C 3 9.11412 10 10 0 0 0 4.23342e-05 0 0 2 4 0 0
144C 4 10.7008 10 10 0 0 0 0.000963103 0 0 3 5 0 0
145C 5 12.2893 10 10 0 0 0 0.00608554 0 0 4 0 0 0
146# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
147C 1 5.93633 10 10 0 0 0 -0.00547698 0 0 2 0 0 0
148C 2 7.52598 10 10 0 0 0 -0.000783182 0 0 1 3 0 0
149C 3 9.11415 10 10 0 0 0 4.23342e-05 0 0 2 4 0 0
150C 4 10.7024 10 10 0 0 0 0.000767307 0 0 3 5 0 0
151C 5 12.2921 10 10 0 0 0 0.00545053 0 0 4 0 0 0
152# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
153C 1 5.93375 10 10 0 0 0 -0.00484197 0 0 2 0 0 0
154C 2 7.5246 10 10 0 0 0 -0.000693222 0 0 1 3 0 0
155C 3 9.11414 10 10 0 0 0 1.05835e-05 0 0 2 4 0 0
156C 4 10.7037 10 10 0 0 0 0.000762015 0 0 3 5 0 0
157C 5 12.2947 10 10 0 0 0 0.0047626 0 0 4 0 0 0
158# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
159C 1 5.93147 10 10 0 0 0 -0.00427575 0 0 2 0 0 0
160C 2 7.52339 10 10 0 0 0 -0.000613846 0 0 1 3 0 0
161C 3 9.11415 10 10 0 0 0 -5.29177e-06 0 0 2 4 0 0
162C 4 10.7049 10 10 0 0 0 0.000661472 0 0 3 5 0 0
163C 5 12.2969 10 10 0 0 0 0.00423342 0 0 4 0 0 0
164# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
165C 1 5.92946 10 10 0 0 0 -0.00377833 0 0 2 0 0 0
166C 2 7.52232 10 10 0 0 0 -0.000539761 0 0 1 3 0 0
167C 3 9.11416 10 10 0 0 0 -8.67362e-20 0 0 2 4 0 0
168C 4 10.706 10 10 0 0 0 0.000560928 0 0 3 5 0 0
169C 5 12.2989 10 10 0 0 0 0.00375716 0 0 4 0 0 0
170# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
171C 1 5.92768 10 10 0 0 0 -0.00333911 0 0 2 0 0 0
172C 2 7.52137 10 10 0 0 0 -0.00047626 0 0 1 3 0 0
173C 3 9.11416 10 10 0 0 0 2.64589e-05 0 0 2 4 0 0
174C 4 10.707 10 10 0 0 0 0.000455092 0 0 3 5 0 0
175C 5 12.3007 10 10 0 0 0 0.00333382 0 0 4 0 0 0
176# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
177C 1 5.92611 10 10 0 0 0 -0.00295281 0 0 2 0 0 0
178C 2 7.52053 10 10 0 0 0 -0.00041805 0 0 1 3 0 0
179C 3 9.11416 10 10 0 0 0 5.29177e-06 0 0 2 4 0 0
180C 4 10.7078 10 10 0 0 0 0.000455092 0 0 3 5 0 0
181C 5 12.3023 10 10 0 0 0 0.00291047 0 0 4 0 0 0
182# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
183C 1 5.92469 10 10 0 0 0 0 0 0 2 0 0 0
184C 2 7.51974 10 10 0 0 0 0 0 0 1 3 0 0
185C 3 9.11405 10 10 0 0 0 0 0 0 2 4 0 0
186C 4 10.7083 10 10 0 0 0 0 0 0 3 5 0 0
187C 5 12.3036 10 10 0 0 0 0 0 0 4 0 0 0
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