source: tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data@ 1ca493a

Candidate_v1.7.0 stable
Last change on this file since 1ca493a was 8d56a6, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

Merge branch 'TremoloParser_IncreasedPrecision' into Candidate_v1.6.1

Conflicts:

tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data
tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data
  • Property mode set to 100644
File size: 9.7 KB
Line 
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
4C 2 7.6 10 10 0 0 0 -0.2645886245 0 0 1 3 0 0
5C 3 8.7 10 10 0 0 0 0.529177249 0 0 2 4 0 0
6C 4 10.8 10 10 0 0 0 -0.2645886245 0 0 3 5 0 0
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
9C 1 6 10 10 0 0 0 -0.01400203001 0 0 2 0 0 0
10C 2 7.573541138 10 10 0 0 0 -0.2085805045 0 0 1 3 0 0
11C 3 8.752917725 10 10 0 0 0 0.4451439019 0 0 2 4 0 0
12C 4 10.77354114 10 10 0 0 0 -0.2085381703 0 0 3 5 0 0
13C 5 12.4 10 10 0 0 0 -0.0140231971 0 0 4 0 0 0
14# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
15C 1 6.027199335 10 10 0 0 0 -0.02696158084 0 0 2 0 0 0
16C 2 7.576250382 10 10 0 0 0 -0.1561813733 0 0 1 3 0 0
17C 3 8.830155508 10 10 0 0 0 0.330539985 0 0 2 4 0 0
18C 4 10.70871232 10 10 0 0 0 -0.1172868455 0 0 3 5 0 0
19C 5 12.36563995 10 10 0 0 0 -0.03011018547 0 0 4 0 0 0
20# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
21C 1 6.041137682 10 10 0 0 0 -0.008069953047 0 0 2 0 0 0
22C 2 7.625889662 10 10 0 0 0 -0.1475875347 0 0 1 3 0 0
23C 3 8.931740124 10 10 0 0 0 0.2258581416 0 0 2 4 0 0
24C 4 10.66435633 10 10 0 0 0 -0.03707415806 0 0 3 5 0 0
25C 5 12.32700764 10 10 0 0 0 -0.03312649579 0 0 4 0 0 0
26# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
27C 1 6.065974524 10 10 0 0 0 -0.03324291478 0 0 2 0 0 0
28C 2 7.603151337 10 10 0 0 0 -0.07649257134 0 0 1 3 0 0
29C 3 8.995775962 10 10 0 0 0 0.1294843811 0 0 2 4 0 0
30C 4 10.63311302 10 10 0 0 0 0.01226632863 0 0 3 5 0 0
31C 5 12.29361323 10 10 0 0 0 -0.03201522356 0 0 4 0 0 0
32# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
33C 1 6.059768712 10 10 0 0 0 -0.02564922126 0 0 2 0 0 0
34C 2 7.611296278 10 10 0 0 0 -0.07062928742 0 0 1 3 0 0
35C 3 9.029355996 10 10 0 0 0 0.0940242136 0 0 2 4 0 0
36C 4 10.62510996 10 10 0 0 0 0.02987734748 0 0 3 5 0 0
37C 5 12.27732239 10 10 0 0 0 -0.0276230524 0 0 4 0 0 0
38# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
39C 1 6.06028848 10 10 0 0 0 -0.03369271544 0 0 2 0 0 0
40C 2 7.596617768 10 10 0 0 0 -0.04247705778 0 0 1 3 0 0
41C 3 9.052682161 10 10 0 0 0 0.05617745675 0 0 2 4 0 0
42C 4 10.6148573 10 10 0 0 0 0.04465197627 0 0 3 5 0 0
43C 5 12.26152982 10 10 0 0 0 -0.0246596598 0 0 4 0 0 0
44# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
45C 1 6.06306675 10 10 0 0 0 -0.0372593701 0 0 2 0 0 0
46C 2 7.592660399 10 10 0 0 0 -0.03228510396 0 0 1 3 0 0
47C 3 9.061240698 10 10 0 0 0 0.04835621701 0 0 2 4 0 0
48C 4 10.62120295 10 10 0 0 0 0.03933903669 0 0 3 5 0 0
49C 5 12.25547189 10 10 0 0 0 -0.01815077964 0 0 4 0 0 0
50# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
51C 1 6.054126748 10 10 0 0 0 -0.03386205216 0 0 2 0 0 0
52C 2 7.590136534 10 10 0 0 0 -0.02625248332 0 0 1 3 0 0
53C 3 9.076542213 10 10 0 0 0 0.03717999351 0 0 2 4 0 0
54C 4 10.63321219 10 10 0 0 0 0.03462935917 0 0 3 5 0 0
55C 5 12.2552969 10 10 0 0 0 -0.0116948172 0 0 4 0 0 0
56# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
57C 1 6.041738937 10 10 0 0 0 -0.02986147216 0 0 2 0 0 0
58C 2 7.585308575 10 10 0 0 0 -0.02157984821 0 0 1 3 0 0
59C 3 9.088102381 10 10 0 0 0 0.02974505317 0 0 2 4 0 0
60C 4 10.64710577 10 10 0 0 0 0.02979267912 0 0 3 5 0 0
61C 5 12.26238456 10 10 0 0 0 -0.00809641191 0 0 4 0 0 0
62# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
63C 1 6.032254225 10 10 0 0 0 -0.02888778602 0 0 2 0 0 0
64C 2 7.577655258 10 10 0 0 0 -0.01197528114 0 0 1 3 0 0
65C 3 9.100444233 10 10 0 0 0 0.01692308842 0 0 2 4 0 0
66C 4 10.65520654 10 10 0 0 0 0.02409873192 0 0 3 5 0 0
67C 5 12.25549882 10 10 0 0 0 -0.0001587531747 0 0 4 0 0 0
68# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
69C 1 6.021282489 10 10 0 0 0 -0.02572330607 0 0 2 0 0 0
70C 2 7.572668891 10 10 0 0 0 -0.00809641191 0 0 1 3 0 0
71C 3 9.108759958 10 10 0 0 0 0.01023957977 0 0 2 4 0 0
72C 4 10.66424669 10 10 0 0 0 0.0180237771 0 0 3 5 0 0
73C 5 12.25365054 10 10 0 0 0 0.005556361115 0 0 4 0 0 0
74# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
75C 1 6.010672841 10 10 0 0 0 -0.02320442237 0 0 2 0 0 0
76C 2 7.566817853 10 10 0 0 0 -0.005196520585 0 0 1 3 0 0
77C 3 9.113152318 10 10 0 0 0 0.005884451009 0 0 2 4 0 0
78C 4 10.67060341 10 10 0 0 0 0.01320297236 0 0 3 5 0 0
79C 5 12.2530296 10 10 0 0 0 0.009313519582 0 0 4 0 0 0
80# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
81C 1 6.000412653 10 10 0 0 0 -0.02069612221 0 0 2 0 0 0
82C 2 7.561303914 10 10 0 0 0 -0.00374128315 0 0 1 3 0 0
83C 3 9.11511999 10 10 0 0 0 0.003206814129 0 0 2 4 0 0
84C 4 10.67504652 10 10 0 0 0 0.009377020852 0 0 3 5 0 0
85C 5 12.25257968 10 10 0 0 0 0.01185357038 0 0 4 0 0 0
86# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
87C 1 5.990762909 10 10 0 0 0 -0.01845241067 0 0 2 0 0 0
88C 2 7.555888395 10 10 0 0 0 -0.003048060954 0 0 1 3 0 0
89C 3 9.115262751 10 10 0 0 0 0.002047915954 0 0 2 4 0 0
90C 4 10.67845474 10 10 0 0 0 0.005746864924 0 0 3 5 0 0
91C 5 12.25262017 10 10 0 0 0 0.01370569075 0 0 4 0 0 0
92# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
93C 1 5.981627307 10 10 0 0 0 -0.01664262448 0 0 2 0 0 0
94C 2 7.550183723 10 10 0 0 0 -0.002772888785 0 0 1 3 0 0
95C 3 9.113490776 10 10 0 0 0 0.001481696297 0 0 2 4 0 0
96C 4 10.67957226 10 10 0 0 0 0.003275607171 0 0 3 5 0 0
97C 5 12.25186135 10 10 0 0 0 0.0146582098 0 0 4 0 0 0
98# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
99C 1 5.973746305 10 10 0 0 0 -0.01483283829 0 0 2 0 0 0
100C 2 7.545717433 10 10 0 0 0 -0.002365422303 0 0 1 3 0 0
101C 3 9.113218548 10 10 0 0 0 0.0006244291538 0 0 2 4 0 0
102C 4 10.68189089 10 10 0 0 0 0.003450235663 0 0 3 5 0 0
103C 5 12.25709319 10 10 0 0 0 0.01312359578 0 0 4 0 0 0
104# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
105C 1 5.966821978 10 10 0 0 0 -0.01314476287 0 0 2 0 0 0
106C 2 7.541983887 10 10 0 0 0 -0.001994998229 0 0 1 3 0 0
107C 3 9.113374729 10 10 0 0 0 0.000550344339 0 0 2 4 0 0
108C 4 10.68580822 10 10 0 0 0 0.002630010928 0 0 3 5 0 0
109C 5 12.26317281 10 10 0 0 0 0.01195940583 0 0 4 0 0 0
110# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
111C 1 5.960719399 10 10 0 0 0 -0.01160485707 0 0 2 0 0 0
112C 2 7.538792742 10 10 0 0 0 -0.001688075424 0 0 1 3 0 0
113C 3 9.113665642 10 10 0 0 0 0.0003439652118 0 0 2 4 0 0
114C 4 10.6891607 10 10 0 0 0 0.002100833679 0 0 3 5 0 0
115C 5 12.26873874 10 10 0 0 0 0.0108481336 0 0 4 0 0 0
116# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
117C 1 5.955306797 10 10 0 0 0 -0.010234288 0 0 2 0 0 0
118C 2 7.535965348 10 10 0 0 0 -0.001471112752 0 0 1 3 0 0
119C 3 9.113849518 10 10 0 0 0 0.0001957955821 0 0 2 4 0 0
120C 4 10.69209395 10 10 0 0 0 0.001825661509 0 0 3 5 0 0
121C 5 12.27380825 10 10 0 0 0 0.009683943657 0 0 4 0 0 0
122# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
123C 1 5.95052086 10 10 0 0 0 -0.009027763868 0 0 2 0 0 0
124C 2 7.533456759 10 10 0 0 0 -0.001285900715 0 0 1 3 0 0
125C 3 9.113969675 10 10 0 0 0 0.0001164189948 0 0 2 4 0 0
126C 4 10.69470069 10 10 0 0 0 0.001518738705 0 0 3 5 0 0
127C 5 12.27834101 10 10 0 0 0 0.008678506884 0 0 4 0 0 0
128# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
129C 1 5.946289756 10 10 0 0 0 -0.00796940937 0 0 2 0 0 0
130C 2 7.531231933 10 10 0 0 0 -0.00112714754 0 0 1 3 0 0
131C 3 9.114043973 10 10 0 0 0 7.937658735e-05 0 0 2 4 0 0
132C 4 10.69699086 10 10 0 0 0 0.001291192488 0 0 3 5 0 0
133C 5 12.28241092 10 10 0 0 0 0.007725987835 0 0 4 0 0 0
134# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
135C 1 5.942550264 10 10 0 0 0 -0.007032765639 0 0 2 0 0 0
136C 2 7.529263575 10 10 0 0 0 -0.0009895614556 0 0 1 3 0 0
137C 3 9.114095316 10 10 0 0 0 3.175063494e-05 0 0 2 4 0 0
138C 4 10.69900544 10 10 0 0 0 0.001111272223 0 0 3 5 0 0
139C 5 12.28603795 10 10 0 0 0 0.006879304237 0 0 4 0 0 0
140# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
141C 1 5.939245192 10 10 0 0 0 -0.006207249131 0 0 2 0 0 0
142C 2 7.527519415 10 10 0 0 0 -0.0008837260058 0 0 1 3 0 0
143C 3 9.114123118 10 10 0 0 0 4.233417992e-05 0 0 2 4 0 0
144C 4 10.70078586 10 10 0 0 0 0.0009631025932 0 0 3 5 0 0
145C 5 12.28927089 10 10 0 0 0 0.006085538363 0 0 4 0 0 0
146# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
147C 1 5.936329305 10 10 0 0 0 -0.005476984527 0 0 2 0 0 0
148C 2 7.525977003 10 10 0 0 0 -0.0007831823285 0 0 1 3 0 0
149C 3 9.114149449 10 10 0 0 0 4.233417992e-05 0 0 2 4 0 0
150C 4 10.70235036 10 10 0 0 0 0.0007673070111 0 0 3 5 0 0
151C 5 12.29213072 10 10 0 0 0 0.005450525665 0 0 4 0 0 0
152# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
153C 1 5.933748904 10 10 0 0 0 -0.004841971828 0 0 2 0 0 0
154C 2 7.524599706 10 10 0 0 0 -0.0006932221962 0 0 1 3 0 0
155C 3 9.114143679 10 10 0 0 0 1.058354498e-05 0 0 2 4 0 0
156C 4 10.7037093 10 10 0 0 0 0.0007620152386 0 0 3 5 0 0
157C 5 12.29469584 10 10 0 0 0 0.004762595241 0 0 4 0 0 0
158# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
159C 1 5.931471384 10 10 0 0 0 -0.004275752172 0 0 2 0 0 0
160C 2 7.523388796 10 10 0 0 0 -0.0006138456088 0 0 1 3 0 0
161C 3 9.114152108 10 10 0 0 0 -5.29177249e-06 0 0 2 4 0 0
162C 4 10.70493891 10 10 0 0 0 0.0006614715612 0 0 3 5 0 0
163C 5 12.29693445 10 10 0 0 0 0.004233417992 0 0 4 0 0 0
164# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
165C 1 5.929460175 10 10 0 0 0 -0.003778325558 0 0 2 0 0 0
166C 2 7.522318571 10 10 0 0 0 -0.000539760794 0 0 1 3 0 0
167C 3 9.114157558 10 10 0 0 0 -8.67361738e-20 0 0 2 4 0 0
168C 4 10.70602528 10 10 0 0 0 0.0005609278839 0 0 3 5 0 0
169C 5 12.29892516 10 10 0 0 0 0.003757158468 0 0 4 0 0 0
170# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
171C 1 5.927681844 10 10 0 0 0 -0.003339108441 0 0 2 0 0 0
172C 2 7.521372121 10 10 0 0 0 -0.0004762595241 0 0 1 3 0 0
173C 3 9.114160299 10 10 0 0 0 2.645886245e-05 0 0 2 4 0 0
174C 4 10.70697844 10 10 0 0 0 0.0004550924341 0 0 3 5 0 0
175C 5 12.30069325 10 10 0 0 0 0.003333816669 0 0 4 0 0 0
176# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
177C 1 5.926108182 10 10 0 0 0 -0.002952809049 0 0 2 0 0 0
178C 2 7.520532121 10 10 0 0 0 -0.0004180500267 0 0 1 3 0 0
179C 3 9.114155286 10 10 0 0 0 5.29177249e-06 0 0 2 4 0 0
180C 4 10.70780343 10 10 0 0 0 0.0004550924341 0 0 3 5 0 0
181C 5 12.30226282 10 10 0 0 0 0.002910474869 0 0 4 0 0 0
182# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
183C 1 5.924689142 10 10 0 0 0 0 0 0 2 0 0 0
184C 2 7.519738034 10 10 0 0 0 0 0 0 1 3 0 0
185C 3 9.114049758 10 10 0 0 0 0 0 0 2 4 0 0
186C 4 10.70833811 10 10 0 0 0 0 0 0 3 5 0 0
187C 5 12.30363149 10 10 0 0 0 0 0 0 4 0 0 0
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