source: tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data@ e96f35

ForceAnnealing_with_BondGraph_continued_betteresults
Last change on this file since e96f35 was 59634f, checked in by Frederik Heber <frederik.heber@…>, 7 years ago

ForceAnnealing now uses BondVectors to optimize the structure from the perspective of the bond.

  • we calculate the atomic force projected onto each bond (including weights because the bond vectors form a generating system not a basis).
  • then we go through each bond and shift its leftatom and rightatom including its BFS neighbors by a PositionUpdate.
  • Gradient is printed with magnitude.
  • Property mode set to 100644
File size: 6.7 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 -0.264589 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
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 -0.014002 0 0 2 0 0 0
10C 2 7.57354 10 10 -0.0264589 0 0 -0.208581 0 0 1 3 0 0
11C 3 8.75292 10 10 0.0529177 0 0 0.445144 0 0 2 4 0 0
12C 4 10.7735 10 10 -0.0264589 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
15C 1 5.9986 10 10 -0.0014002 0 0 -0.065401 0 0 2 0 0 0
16C 2 7.47501 10 10 -0.0985358 0 0 0.0432973 0 0 1 3 0 0
17C 3 9.03324 10 10 0.280317 0 0 0.0442551 0 0 2 4 0 0
18C 4 10.6751 10 10 -0.0984414 0 0 0.043202 0 0 3 5 0 0
19C 5 12.3986 10 10 -0.00140232 0 0 -0.0653534 0 0 4 0 0 0
20# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
21C 1 5.99682 10 10 -0.00178164 0 0 -0.0555001 0 0 2 0 0 0
22C 2 7.49194 10 10 0.0169381 0 0 0.0408101 0 0 1 3 0 0
23C 3 9.06418 10 10 0.0309449 0 0 0.0294117 0 0 2 4 0 0
24C 4 10.692 10 10 0.0168939 0 0 0.0407361 0 0 3 5 0 0
25C 5 12.3968 10 10 -0.00178543 0 0 -0.0554578 0 0 4 0 0 0
26# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
27C 1 5.98683 10 10 -0.00998711 0 0 0.0968606 0 0 2 0 0 0
28C 2 7.76987 10 10 0.277929 0 0 -0.226176 0 0 1 3 0 0
29C 3 9.1255 10 10 0.0613162 0 0 0.259281 0 0 2 4 0 0
30C 4 10.9711 10 10 0.279075 0 0 -0.227493 0 0 3 5 0 0
31C 5 12.3868 10 10 -0.010006 0 0 0.0975274 0 0 4 0 0 0
32# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
33C 1 5.99318 10 10 0.00634913 0 0 -0.0310892 0 0 2 0 0 0
34C 2 7.53443 10 10 -0.235446 0 0 0.0629615 0 0 1 3 0 0
35C 3 9.19466 10 10 0.0691615 0 0 -0.0637606 0 0 2 4 0 0
36C 4 10.7344 10 10 -0.236692 0 0 0.0630038 0 0 3 5 0 0
37C 5 12.3932 10 10 0.0063788 0 0 -0.0311156 0 0 4 0 0 0
38# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
39C 1 5.99164 10 10 -0.00154271 0 0 -0.00314331 0 0 2 0 0 0
40C 2 7.5857 10 10 0.0512699 0 0 0.000661472 0 0 1 3 0 0
41C 3 9.18101 10 10 -0.0136508 0 0 0.00496368 0 0 2 4 0 0
42C 4 10.7857 10 10 0.0513344 0 0 0.000640304 0 0 3 5 0 0
43C 5 12.3916 10 10 -0.00154288 0 0 -0.00312215 0 0 4 0 0 0
44# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
45C 1 5.99146 10 10 -0.000173522 0 0 -0.00276231 0 0 2 0 0 0
46C 2 7.58624 10 10 0.000544359 0 0 0.000513302 0 0 1 3 0 0
47C 3 9.18199 10 10 0.000985944 0 0 0.00447684 0 0 2 4 0 0
48C 4 10.7862 10 10 0.000527065 0 0 0.000576803 0 0 3 5 0 0
49C 5 12.3915 10 10 -0.000172079 0 0 -0.00280464 0 0 4 0 0 0
50# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
51C 1 5.99021 10 10 -0.00125803 0 0 -0.00110069 0 0 2 0 0 0
52C 2 7.58813 10 10 0.00188582 0 0 0.00265118 0 0 1 3 0 0
53C 3 9.19106 10 10 0.0090664 0 0 -0.00158224 0 0 2 4 0 0
54C 4 10.791 10 10 0.00478751 0 0 -0.000497427 0 0 3 5 0 0
55C 5 12.39 10 10 -0.00152003 0 0 0.000529177 0 0 4 0 0 0
56# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
57C 1 5.98937 10 10 -0.000833346 0 0 0.000582095 0 0 2 0 0 0
58C 2 7.59047 10 10 0.0023386 0 0 -0.00152403 0 0 1 3 0 0
59C 3 9.18869 10 10 -0.00236756 0 0 0.00100015 0 0 2 4 0 0
60C 4 10.7888 10 10 -0.00221688 0 0 0.000682639 0 0 3 5 0 0
61C 5 12.3902 10 10 0.000241275 0 0 -0.000740848 0 0 4 0 0 0
62# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
63C 1 5.98966 10 10 0.000288264 0 0 -2.64589e-05 0 0 2 0 0 0
64C 2 7.58961 10 10 -0.000853633 0 0 2.64589e-05 0 0 1 3 0 0
65C 3 9.18961 10 10 0.000916944 0 0 0.000259297 0 0 2 4 0 0
66C 4 10.7901 10 10 0.00128241 0 0 -0.000259297 0 0 3 5 0 0
67C 5 12.3901 10 10 -0.000140744 0 0 0 0 0 4 0 0 0
68# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
69C 1 5.98965 10 10 -1.25332e-05 0 0 -1.05835e-05 0 0 2 0 0 0
70C 2 7.58963 10 10 1.45671e-05 0 0 0.000169337 0 0 1 3 0 0
71C 3 9.18993 10 10 0.00032093 0 0 -0.000280464 0 0 2 4 0 0
72C 4 10.7897 10 10 -0.000353023 0 0 0.000333382 0 0 3 5 0 0
73C 5 12.3901 10 10 0 0 0 -0.000211671 0 0 4 0 0 0
74# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
75C 1 5.98964 10 10 -8.35549e-06 0 0 1.35525e-21 0 0 2 0 0 0
76C 2 7.58964 10 10 1.72647e-05 0 0 6.35013e-05 0 0 1 3 0 0
77C 3 9.18976 10 10 -0.000166758 0 0 1.05835e-05 0 0 2 4 0 0
78C 4 10.7899 10 10 0.000198575 0 0 -2.11671e-05 0 0 3 5 0 0
79C 5 12.39 10 10 -2.11671e-05 0 0 -5.29177e-05 0 0 4 0 0 0
80# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
81C 1 5.98964 10 10 0 0 0 5.29177e-06 0 0 2 0 0 0
82C 2 7.58965 10 10 1.03588e-05 0 0 5.82095e-05 0 0 1 3 0 0
83C 3 9.18977 10 10 6.06392e-06 0 0 5.29177e-06 0 0 2 4 0 0
84C 4 10.7899 10 10 -1.18552e-05 0 0 -1.58753e-05 0 0 3 5 0 0
85C 5 12.39 10 10 -7.0557e-06 0 0 -5.29177e-05 0 0 4 0 0 0
86# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
87C 1 5.98964 10 10 5.29177e-07 0 0 6.8793e-05 0 0 2 0 0 0
88C 2 7.58977 10 10 0.000113947 0 0 -6.8793e-05 0 0 1 3 0 0
89C 3 9.18977 10 10 6.06392e-06 0 0 6.8793e-05 0 0 2 4 0 0
90C 4 10.7899 10 10 -3.55657e-05 0 0 -1.58753e-05 0 0 3 5 0 0
91C 5 12.39 10 10 -5.29177e-06 0 0 -5.29177e-05 0 0 4 0 0 0
92# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
93C 1 5.98964 10 10 5.73275e-07 0 0 3.70424e-05 0 0 2 0 0 0
94C 2 7.58971 10 10 -6.17214e-05 0 0 1.35525e-21 0 0 1 3 0 0
95C 3 9.18978 10 10 6.56925e-06 0 0 2.64589e-05 0 0 2 4 0 0
96C 4 10.7899 10 10 -1.58753e-06 0 0 -1.05835e-05 0 0 3 5 0 0
97C 5 12.39 10 10 -5.29177e-06 0 0 -5.29177e-05 0 0 4 0 0 0
98# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
99C 1 5.98964 10 10 6.68821e-07 0 0 3.70424e-05 0 0 2 0 0 0
100C 2 7.58971 10 10 0 0 0 5.29177e-06 0 0 1 3 0 0
101C 3 9.18979 10 10 4.10578e-06 0 0 1.58753e-05 0 0 2 4 0 0
102C 4 10.7899 10 10 -3.17506e-06 0 0 -5.29177e-06 0 0 3 5 0 0
103C 5 12.39 10 10 -5.29177e-06 0 0 -5.29177e-05 0 0 4 0 0 0
104# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
105C 1 5.98965 10 10 3.70424e-06 0 0 3.17506e-05 0 0 2 0 0 0
106C 2 7.58971 10 10 5.29177e-07 0 0 1.05835e-05 0 0 1 3 0 0
107C 3 9.18979 10 10 6.15867e-06 0 0 1.58753e-05 0 0 2 4 0 0
108C 4 10.7899 10 10 -3.17506e-06 0 0 -5.29177e-06 0 0 3 5 0 0
109C 5 12.39 10 10 -5.29177e-06 0 0 -5.29177e-05 0 0 4 0 0 0
110# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
111C 1 5.98967 10 10 2.22254e-05 0 0 2.11671e-05 0 0 2 0 0 0
112C 2 7.58971 10 10 1.05835e-06 0 0 2.11671e-05 0 0 1 3 0 0
113C 3 9.18979 10 10 1.58753e-06 0 0 1.58753e-05 0 0 2 4 0 0
114C 4 10.7899 10 10 -5.29177e-07 0 0 -5.29177e-06 0 0 3 5 0 0
115C 5 12.39 10 10 -5.29177e-06 0 0 -5.29177e-05 0 0 4 0 0 0
116# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
117C 1 5.98971 10 10 4.44509e-05 0 0 0 0 0 2 0 0 0
118C 2 7.58971 10 10 2.11671e-06 0 0 4.23342e-05 0 0 1 3 0 0
119C 3 9.18979 10 10 1.58753e-06 0 0 1.58753e-05 0 0 2 4 0 0
120C 4 10.7899 10 10 -5.29177e-07 0 0 -5.29177e-06 0 0 3 5 0 0
121C 5 12.39 10 10 -5.29177e-06 0 0 -5.29177e-05 0 0 4 0 0 0
122# ATOMDATA type Id x=3 u=3 F=3 neighbors=4
123C 1 5.98971 10 10 0 0 0 0 0 0 2 0 0 0
124C 2 7.58971 10 10 4.23342e-06 0 0 0 0 0 1 3 0 0
125C 3 9.1898 10 10 1.58753e-06 0 0 0 0 0 2 4 0 0
126C 4 10.7899 10 10 -5.29177e-07 0 0 0 0 0 3 5 0 0
127C 5 12.39 10 10 -5.29177e-06 0 0 0 0 0 4 0 0 0
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