Changeset 93fd2a6
- Timestamp:
- Aug 2, 2017, 9:56:13 PM (8 years ago)
- Branches:
- ForceAnnealing_with_BondGraph_continued
- Children:
- fcc860
- Parents:
- bef5b3
- Location:
- tests/Python/ForceAnnealing
- Files:
-
- 6 edited
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post/five_carbon_test_bondgraph.data (modified) (1 diff)
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post/five_carbon_test_no-bondgraph.data (modified) (1 diff)
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post/two_carbon_test_bondgraph.data (modified) (1 diff)
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post/two_carbon_test_no-bondgraph.data (modified) (1 diff)
-
pre/ising_model_chain.py (modified) (1 diff)
-
testsuite-python-forceannealing-ising.at (modified) (2 diffs)
Legend:
- Unmodified
- Added
- Removed
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tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data
rbef5b3 r93fd2a6 2 2 # Box 20 0 0 0 20 0 0 0 20 3 3 C 1 6 10 10 0 0 0 0 0 0 2 0 0 0 4 C 2 7.6 10 10 0 0 0 00 0 1 3 0 05 C 3 8.7 10 10 0 0 0 0 0 0 2 4 0 06 C 4 10.8 10 10 0 0 0 00 0 3 5 0 04 C 2 7.6 10 10 0 0 0 -0.264589 0 0 1 3 0 0 5 C 3 8.7 10 10 0 0 0 0.529177 0 0 2 4 0 0 6 C 4 10.8 10 10 0 0 0 -0.264589 0 0 3 5 0 0 7 7 C 5 12.4 10 10 0 0 0 0 0 0 4 0 0 0 8 8 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 9 C 1 6 10 10 0 0 0 00 0 2 0 0 010 C 2 7.57354 10 10 0 0 0 -0.2 645890 0 1 3 0 011 C 3 8.75292 10 10 0 0 0 0. 5291770 0 2 4 0 012 C 4 10.7735 10 10 0 0 0 -0.2 645890 0 3 5 0 013 C 5 12.4 10 10 0 0 0 00 0 4 0 0 09 C 1 6 10 10 0 0 0 -0.014002 0 0 2 0 0 0 10 C 2 7.57354 10 10 0 0 0 -0.208581 0 0 1 3 0 0 11 C 3 8.75292 10 10 0 0 0 0.445144 0 0 2 4 0 0 12 C 4 10.7735 10 10 0 0 0 -0.208538 0 0 3 5 0 0 13 C 5 12.4 10 10 0 0 0 -0.0140232 0 0 4 0 0 0 14 14 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 15 C 1 5.97149 10 10 0 0 0 -0.0 140020 0 2 0 0 016 C 2 7.49973 10 10 0 0 0 -0. 2085810 0 1 3 0 017 C 3 8.95748 10 10 0 0 0 0. 4451440 0 2 4 0 018 C 4 10.6998 10 10 0 0 0 -0. 2085380 0 3 5 0 019 C 5 12.3715 10 10 0 0 0 -0.0 140232 0 0 4 0 0 015 C 1 5.97149 10 10 0 0 0 -0.0379738 0 0 2 0 0 0 16 C 2 7.49973 10 10 0 0 0 -0.0373017 0 0 1 3 0 0 17 C 3 8.95748 10 10 0 0 0 0.150588 0 0 2 4 0 0 18 C 4 10.6998 10 10 0 0 0 -0.0373705 0 0 3 5 0 0 19 C 5 12.3715 10 10 0 0 0 -0.037942 0 0 4 0 0 0 20 20 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 21 C 1 5.93924 10 10 0 0 0 -0.0 3797380 0 2 0 0 022 C 2 7.49102 10 10 0 0 0 -0.0 3730170 0 1 3 0 023 C 3 9.03941 10 10 0 0 0 0. 1505880 0 2 4 0 024 C 4 10.6911 10 10 0 0 0 -0.0 373705 0 0 3 5 0 025 C 5 12.3392 10 10 0 0 0 -0.0 379420 0 4 0 0 021 C 1 5.93924 10 10 0 0 0 -0.0255169 0 0 2 0 0 0 22 C 2 7.49102 10 10 0 0 0 -0.00179391 0 0 1 3 0 0 23 C 3 9.03941 10 10 0 0 0 0.054664 0 0 2 4 0 0 24 C 4 10.6911 10 10 0 0 0 -0.00189975 0 0 3 5 0 0 25 C 5 12.3392 10 10 0 0 0 -0.0254534 0 0 4 0 0 0 26 26 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 27 C 1 5.90802 10 10 0 0 0 -0.0 2551690 0 2 0 0 028 C 2 7.49975 10 10 0 0 0 -0.00 1793910 0 1 3 0 029 C 3 9.08428 10 10 0 0 0 0.0 546640 0 2 4 0 030 C 4 10.6998 10 10 0 0 0 -0.00 1899750 0 3 5 0 031 C 5 12.3082 10 10 0 0 0 -0.0 2545340 0 4 0 0 027 C 1 5.90802 10 10 0 0 0 -0.0043763 0 0 2 0 0 0 28 C 2 7.49975 10 10 0 0 0 -0.00381008 0 0 1 3 0 0 29 C 3 9.08428 10 10 0 0 0 0.0163992 0 0 2 4 0 0 30 C 4 10.6998 10 10 0 0 0 -0.00376774 0 0 3 5 0 0 31 C 5 12.3082 10 10 0 0 0 -0.00444509 0 0 4 0 0 0 32 32 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 5.90803 10 10 0 0 0 -0.00 437630 0 2 0 0 034 C 2 7.49176 10 10 0 0 0 -0.00381008 0 0 1 3 0 035 C 3 9.10147 10 10 0 0 0 0.01639920 0 2 4 0 036 C 4 10.6908 10 10 0 0 0 -0.003767740 0 3 5 0 037 C 5 12.3079 10 10 0 0 0 -0.00 4445090 0 4 0 0 033 C 1 5.90803 10 10 0 0 0 -0.00860971 0 0 2 0 0 0 34 C 2 7.49176 10 10 0 0 0 0.013748 0 0 1 3 0 0 35 C 3 9.10147 10 10 0 0 0 -0.0107846 0 0 2 4 0 0 36 C 4 10.6908 10 10 0 0 0 0.0146953 0 0 3 5 0 0 37 C 5 12.3079 10 10 0 0 0 -0.00904893 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 5.90707 10 10 0 0 0 -0.00 8609710 0 2 0 0 040 C 2 7.49521 10 10 0 0 0 0.0 137480 0 1 3 0 041 C 3 9.09579 10 10 0 0 0 -0.0 1078460 0 2 4 0 042 C 4 10.6951 10 10 0 0 0 0.0 1469530 0 3 5 0 043 C 5 12.3069 10 10 0 0 0 -0.00 9048930 0 4 0 0 039 C 1 5.90707 10 10 0 0 0 -0.00627604 0 0 2 0 0 0 40 C 2 7.49521 10 10 0 0 0 0.00658296 0 0 1 3 0 0 41 C 3 9.09579 10 10 0 0 0 -0.000672055 0 0 2 4 0 0 42 C 4 10.6951 10 10 0 0 0 0.00660942 0 0 3 5 0 0 43 C 5 12.3069 10 10 0 0 0 -0.00624429 0 0 4 0 0 0 44 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.90506 10 10 0 0 0 -0.00 6276040 0 2 0 0 046 C 2 7.49716 10 10 0 0 0 0.00 6582960 0 1 3 0 047 C 3 9.09547 10 10 0 0 0 -0.0006720550 0 2 4 0 048 C 4 10.6973 10 10 0 0 0 0.00 6609420 0 3 5 0 049 C 5 12.305 10 10 0 0 0 -0.00 6244290 0 4 0 0 045 C 1 5.90506 10 10 0 0 0 -0.0041805 0 0 2 0 0 0 46 C 2 7.49716 10 10 0 0 0 0.00328619 0 0 1 3 0 0 47 C 3 9.09547 10 10 0 0 0 0.0018627 0 0 2 4 0 0 48 C 4 10.6973 10 10 0 0 0 0.00310627 0 0 3 5 0 0 49 C 5 12.305 10 10 0 0 0 -0.00407466 0 0 4 0 0 0 50 50 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 51 C 1 5.90296 10 10 0 0 0 -0.00 418050 0 2 0 0 052 C 2 7.4988 10 10 0 0 0 0.00 3286190 0 1 3 0 053 C 3 9.09605 10 10 0 0 0 0.00 186270 0 2 4 0 054 C 4 10.6989 10 10 0 0 0 0.00 3106270 0 3 5 0 055 C 5 12.3033 10 10 0 0 0 -0.00 4074660 0 4 0 0 051 C 1 5.90296 10 10 0 0 0 -0.00220138 0 0 2 0 0 0 52 C 2 7.4988 10 10 0 0 0 0.00074614 0 0 1 3 0 0 53 C 3 9.09605 10 10 0 0 0 0.00296339 0 0 2 4 0 0 54 C 4 10.6989 10 10 0 0 0 0.000820225 0 0 3 5 0 0 55 C 5 12.3033 10 10 0 0 0 -0.00232838 0 0 4 0 0 0 56 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 5.90167 10 10 0 0 0 -0.00 2201380 0 2 0 0 058 C 2 7.49933 10 10 0 0 0 0.000 746140 0 1 3 0 059 C 3 9.0975 10 10 0 0 0 0.002 963390 0 2 4 0 060 C 4 10.6996 10 10 0 0 0 0.000 8202250 0 3 5 0 061 C 5 12.302 10 10 0 0 0 -0.00 2328380 0 4 0 0 057 C 1 5.90167 10 10 0 0 0 -0.00123827 0 0 2 0 0 0 58 C 2 7.49933 10 10 0 0 0 0.00026988 0 0 1 3 0 0 59 C 3 9.0975 10 10 0 0 0 0.00207967 0 0 2 4 0 0 60 C 4 10.6996 10 10 0 0 0 0.000158753 0 0 3 5 0 0 61 C 5 12.302 10 10 0 0 0 -0.00127003 0 0 4 0 0 0 62 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 5.90028 10 10 0 0 0 -0.00 1238270 0 2 0 0 064 C 2 7.49949 10 10 0 0 0 0.000 269880 0 1 3 0 065 C 3 9.10006 10 10 0 0 0 0.002079670 0 2 4 0 066 C 4 10.6996 10 10 0 0 0 0.000 1587530 0 3 5 0 067 C 5 12.3006 10 10 0 0 0 -0.00 1270030 0 4 0 0 063 C 1 5.90028 10 10 0 0 0 -0.00041805 0 0 2 0 0 0 64 C 2 7.49949 10 10 0 0 0 0.000719681 0 0 1 3 0 0 65 C 3 9.10006 10 10 0 0 0 -0.000545053 0 0 2 4 0 0 66 C 4 10.6996 10 10 0 0 0 0.000772599 0 0 3 5 0 0 67 C 5 12.3006 10 10 0 0 0 -0.000529177 0 0 4 0 0 0 68 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 5.90018 10 10 0 0 0 -0.000 418050 0 2 0 0 070 C 2 7.49988 10 10 0 0 0 0.000 7196810 0 1 3 0 071 C 3 9.09986 10 10 0 0 0 - 0.0005450530 0 2 4 0 072 C 4 10.6998 10 10 0 0 0 0.000 772599 0 0 3 5 0 073 C 5 12.3003 10 10 0 0 0 -0.000 5291770 0 4 0 0 069 C 1 5.90018 10 10 0 0 0 -0.000158753 0 0 2 0 0 0 70 C 2 7.49988 10 10 0 0 0 0.00014817 0 0 1 3 0 0 71 C 3 9.09986 10 10 0 0 0 -2.11671e-05 0 0 2 4 0 0 72 C 4 10.6998 10 10 0 0 0 0.000296339 0 0 3 5 0 0 73 C 5 12.3003 10 10 0 0 0 -0.000264589 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 5.90014 10 10 0 0 0 - 0.0001587530 0 2 0 0 076 C 2 7.49996 10 10 0 0 0 0.000148170 0 1 3 0 077 C 3 9.09987 10 10 0 0 0 -2.11671e-05 0 0 2 4 0 078 C 4 10.6999 10 10 0 0 0 0.000 2963390 0 3 5 0 079 C 5 12.3002 10 10 0 0 0 -0.000 2645890 0 4 0 0 075 C 1 5.90014 10 10 0 0 0 -9.52519e-05 0 0 2 0 0 0 76 C 2 7.49996 10 10 0 0 0 4.7626e-05 0 0 1 3 0 0 77 C 3 9.09987 10 10 0 0 0 6.35013e-05 0 0 2 4 0 0 78 C 4 10.6999 10 10 0 0 0 0.000142878 0 0 3 5 0 0 79 C 5 12.3002 10 10 0 0 0 -0.000158753 0 0 4 0 0 0 80 80 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 81 C 1 5.90011 10 10 0 0 0 - 9.52519e-05 0 0 2 0 0 082 C 2 7.5 10 10 0 0 0 4.7626e-050 0 1 3 0 083 C 3 9.09989 10 10 0 0 0 6.35013e-050 0 2 4 0 084 C 4 10.7 10 10 0 0 0 0.0001428780 0 3 5 0 085 C 5 12.3001 10 10 0 0 0 - 0.0001587530 0 4 0 0 081 C 1 5.90011 10 10 0 0 0 -5.82095e-05 0 0 2 0 0 0 82 C 2 7.5 10 10 0 0 0 0 0 0 1 3 0 0 83 C 3 9.09989 10 10 0 0 0 0.000116419 0 0 2 4 0 0 84 C 4 10.7 10 10 0 0 0 -5.29177e-06 0 0 3 5 0 0 85 C 5 12.3001 10 10 0 0 0 -5.29177e-05 0 0 4 0 0 0 86 86 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 87 C 1 5.90008 10 10 0 0 0 - 5.82095e-05 0 0 2 0 0 088 C 2 7.5 10 10 0 0 0 00 0 1 3 0 089 C 3 9.09993 10 10 0 0 0 0.0001164190 0 2 4 0 090 C 4 10.7 10 10 0 0 0 - 5.29177e-060 0 3 5 0 091 C 5 12.3 10 10 0 0 0 -5.29177e-050 0 4 0 0 087 C 1 5.90008 10 10 0 0 0 -4.23342e-05 0 0 2 0 0 0 88 C 2 7.5 10 10 0 0 0 5.29177e-06 0 0 1 3 0 0 89 C 3 9.09993 10 10 0 0 0 7.40848e-05 0 0 2 4 0 0 90 C 4 10.7 10 10 0 0 0 -3.70424e-05 0 0 3 5 0 0 91 C 5 12.3 10 10 0 0 0 1.35525e-21 0 0 4 0 0 0 92 92 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.90004 10 10 0 0 0 -4.23342e-050 0 2 0 0 094 C 2 7.50001 10 10 0 0 0 5.29177e-060 0 1 3 0 095 C 3 9.09999 10 10 0 0 0 7.40848e-050 0 2 4 0 096 C 4 10.6999 10 10 0 0 0 -3.70424e-050 0 3 5 0 097 C 5 12.3 10 10 0 0 0 1.35525e-210 0 4 0 0 093 C 1 5.90004 10 10 0 0 0 0 0 0 2 0 0 0 94 C 2 7.50001 10 10 0 0 0 0 0 0 1 3 0 0 95 C 3 9.09999 10 10 0 0 0 0 0 0 2 4 0 0 96 C 4 10.6999 10 10 0 0 0 0 0 0 3 5 0 0 97 C 5 12.3 10 10 0 0 0 0 0 0 4 0 0 0 -
tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data
rbef5b3 r93fd2a6 2 2 # Box 20 0 0 0 20 0 0 0 20 3 3 C 1 6 10 10 0 0 0 0 0 0 2 0 0 0 4 C 2 7.6 10 10 0 0 0 00 0 1 3 0 05 C 3 8.7 10 10 0 0 0 0 0 0 2 4 0 06 C 4 10.8 10 10 0 0 0 00 0 3 5 0 04 C 2 7.6 10 10 0 0 0 -0.264589 0 0 1 3 0 0 5 C 3 8.7 10 10 0 0 0 0.529177 0 0 2 4 0 0 6 C 4 10.8 10 10 0 0 0 -0.264589 0 0 3 5 0 0 7 7 C 5 12.4 10 10 0 0 0 0 0 0 4 0 0 0 8 8 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 9 C 1 6 10 10 0 0 0 00 0 2 0 0 010 C 2 7.57354 10 10 0 0 0 -0.2 645890 0 1 3 0 011 C 3 8.75292 10 10 0 0 0 0. 5291770 0 2 4 0 012 C 4 10.7735 10 10 0 0 0 -0.2 645890 0 3 5 0 013 C 5 12.4 10 10 0 0 0 00 0 4 0 0 09 C 1 6 10 10 0 0 0 -0.014002 0 0 2 0 0 0 10 C 2 7.57354 10 10 0 0 0 -0.208581 0 0 1 3 0 0 11 C 3 8.75292 10 10 0 0 0 0.445144 0 0 2 4 0 0 12 C 4 10.7735 10 10 0 0 0 -0.208538 0 0 3 5 0 0 13 C 5 12.4 10 10 0 0 0 -0.0140232 0 0 4 0 0 0 14 14 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 15 C 1 5.9986 10 10 0 0 0 -0.0 140020 0 2 0 0 016 C 2 7. 54708 10 10 0 0 0 -0.2085810 0 1 3 0 017 C 3 8.80584 10 10 0 0 0 0.4451440 0 2 4 0 018 C 4 10. 7471 10 10 0 0 0 -0.2085380 0 3 5 0 019 C 5 12.3986 10 10 0 0 0 -0.0 1402320 0 4 0 0 015 C 1 5.9986 10 10 0 0 0 -0.065401 0 0 2 0 0 0 16 C 2 7.47501 10 10 0 0 0 0.0432973 0 0 1 3 0 0 17 C 3 9.03324 10 10 0 0 0 0.0442551 0 0 2 4 0 0 18 C 4 10.6751 10 10 0 0 0 0.043202 0 0 3 5 0 0 19 C 5 12.3986 10 10 0 0 0 -0.0653534 0 0 4 0 0 0 20 20 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 21 C 1 5.99 72 10 10 0 0 0 -0.02726320 0 2 0 0 022 C 2 7. 51063 10 10 0 0 0 -0.1533130 0 1 3 0 023 C 3 8.91959 10 10 0 0 0 0.3611630 0 2 4 0 024 C 4 10. 7106 10 10 0 0 0 -0.1533340 0 3 5 0 025 C 5 12.39 72 10 10 0 0 0 -0.02725260 0 4 0 0 021 C 1 5.99682 10 10 0 0 0 -0.0555001 0 0 2 0 0 0 22 C 2 7.49194 10 10 0 0 0 0.0408101 0 0 1 3 0 0 23 C 3 9.06418 10 10 0 0 0 0.0294117 0 0 2 4 0 0 24 C 4 10.692 10 10 0 0 0 0.0407361 0 0 3 5 0 0 25 C 5 12.3968 10 10 0 0 0 -0.0554578 0 0 4 0 0 0 26 26 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 27 C 1 5.9 9518 10 10 0 0 0 -0.04581090 0 2 0 0 028 C 2 7. 49748 10 10 0 0 0 -0.05528310 0 1 3 0 029 C 3 9. 01424 10 10 0 0 0 0.2021720 0 2 4 0 030 C 4 10. 6975 10 10 0 0 0 -0.05525140 0 3 5 0 031 C 5 12.3 952 10 10 0 0 0 -0.04582670 0 4 0 0 027 C 1 5.98683 10 10 0 0 0 0.0968606 0 0 2 0 0 0 28 C 2 7.76987 10 10 0 0 0 -0.226176 0 0 1 3 0 0 29 C 3 9.1255 10 10 0 0 0 0.259281 0 0 2 4 0 0 30 C 4 10.9711 10 10 0 0 0 -0.227493 0 0 3 5 0 0 31 C 5 12.3868 10 10 0 0 0 0.0975274 0 0 4 0 0 0 32 32 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 5.99 092 10 10 0 0 0 -0.05170060 0 2 0 0 034 C 2 7. 49786 10 10 0 0 0 0.00765190 0 1 3 0 035 C 3 9. 04478 10 10 0 0 0 0.0881080 0 2 4 0 036 C 4 10. 6979 10 10 0 0 0 0.007641320 0 3 5 0 037 C 5 12.39 09 10 10 0 0 0 -0.05170060 0 4 0 0 033 C 1 5.99167 10 10 0 0 0 -0.0302901 0 0 2 0 0 0 34 C 2 7.53443 10 10 0 0 0 0.0621625 0 0 1 3 0 0 35 C 3 9.19466 10 10 0 0 0 -0.0637606 0 0 2 4 0 0 36 C 4 10.7344 10 10 0 0 0 0.0622101 0 0 3 5 0 0 37 C 5 12.3917 10 10 0 0 0 -0.0303219 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 5.9 2974 10 10 0 0 0 -0.04924520 0 2 0 0 040 C 2 7. 49797 10 10 0 0 0 0.0211565 0 0 1 3 0 041 C 3 9. 05654 10 10 0 0 0 0.05619860 0 2 4 0 042 C 4 10. 698 10 10 0 0 0 0.02110360 0 3 5 0 043 C 5 12.3 288 10 10 0 0 0 -0.04921350 0 4 0 0 039 C 1 5.99092 10 10 0 0 0 -0.00303219 0 0 2 0 0 0 40 C 2 7.58519 10 10 0 0 0 0.000820225 0 0 1 3 0 0 41 C 3 9.18101 10 10 0 0 0 0.00442921 0 0 2 4 0 0 42 C 4 10.7852 10 10 0 0 0 0.000799058 0 0 3 5 0 0 43 C 5 12.3909 10 10 0 0 0 -0.00301631 0 0 4 0 0 0 44 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.9 0026 10 10 0 0 0 -0.0168120 0 2 0 0 046 C 2 7. 49784 10 10 0 0 0 -0.00511185 0 0 1 3 0 047 C 3 9. 0682 10 10 0 0 0 0.04386350 0 2 4 0 048 C 4 10. 6978 10 10 0 0 0 -0.005641030 0 3 5 0 049 C 5 12.3 002 10 10 0 0 0 -0.0162987 0 0 4 0 0 045 C 1 5.99083 10 10 0 0 0 -0.00263001 0 0 2 0 0 0 46 C 2 7.58586 10 10 0 0 0 8.99601e-05 0 0 1 3 0 0 47 C 3 9.18106 10 10 0 0 0 0.00510127 0 0 2 4 0 0 48 C 4 10.7859 10 10 0 0 0 3.17506e-05 0 0 3 5 0 0 49 C 5 12.3908 10 10 0 0 0 -0.00259297 0 0 4 0 0 0 50 50 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 51 C 1 5. 89948 10 10 0 0 0 -0.001280610 0 2 0 0 052 C 2 7. 49779 10 10 0 0 0 -0.01440420 0 1 3 0 053 C 3 9. 0829 10 10 0 0 0 0.03134850 0 2 4 0 054 C 4 10. 6978 10 10 0 0 0 -0.01439360 0 3 5 0 055 C 5 12. 2995 10 10 0 0 0 -0.001270030 0 4 0 0 051 C 1 5.99028 10 10 0 0 0 -0.00229134 0 0 2 0 0 0 52 C 2 7.58595 10 10 0 0 0 -7.40848e-05 0 0 1 3 0 0 53 C 3 9.18148 10 10 0 0 0 0.00470439 0 0 2 4 0 0 54 C 4 10.7859 10 10 0 0 0 -1.05835e-05 0 0 3 5 0 0 55 C 5 12.3903 10 10 0 0 0 -0.00232838 0 0 4 0 0 0 56 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 5. 89943 10 10 0 0 0 -0.000894310 0 2 0 0 058 C 2 7. 4976 10 10 0 0 0 -0.006985140 0 1 3 0 059 C 3 9. 09115 10 10 0 0 0 0.0157642 0 0 2 4 0 060 C 4 10. 6975 10 10 0 0 0 -0.006985140 0 3 5 0 061 C 5 12. 2994 10 10 0 0 0 -0.0008996010 0 4 0 0 057 C 1 5.98655 10 10 0 0 0 -0.000317506 0 0 2 0 0 0 58 C 2 7.58595 10 10 0 0 0 0.000587387 0 0 1 3 0 0 59 C 3 9.18646 10 10 0 0 0 -0.00056622 0 0 2 4 0 0 60 C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0 61 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 62 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 5. 8993 10 10 0 0 0 -0.0009683940 0 2 0 0 064 C 2 7. 49756 10 10 0 0 0 -0.00244480 0 1 3 0 065 C 3 9. 09342 10 10 0 0 0 0.006773470 0 2 4 0 066 C 4 10. 6974 10 10 0 0 0 -0.002354840 0 3 5 0 067 C 5 12. 2993 10 10 0 0 0 -0.001005440 0 4 0 0 063 C 1 5.98596 10 10 0 0 0 -5.29177e-06 0 0 2 0 0 0 64 C 2 7.58595 10 10 0 0 0 0.000275172 0 0 1 3 0 0 65 C 3 9.18646 10 10 0 0 0 -0.00056622 0 0 2 4 0 0 66 C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0 67 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 68 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 5. 89452 10 10 0 0 0 -0.0009207680 0 2 0 0 070 C 2 7. 49755 10 10 0 0 0 -0.001270030 0 1 3 0 071 C 3 9. 09428 10 10 0 0 0 0.00429692 0 0 2 4 0 072 C 4 10. 6974 10 10 0 0 0 -0.001100690 0 3 5 0 073 C 5 12. 2977 10 10 0 0 0 -0.001005440 0 4 0 0 069 C 1 5.98595 10 10 0 0 0 -9.48677e-21 0 0 2 0 0 0 70 C 2 7.58595 10 10 0 0 0 0.00026988 0 0 1 3 0 0 71 C 3 9.18646 10 10 0 0 0 -0.00056622 0 0 2 4 0 0 72 C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0 73 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 5. 89454 10 10 0 0 0 0.001603410 0 2 0 0 076 C 2 7. 49752 10 10 0 0 0 -0.00333382 0 0 1 3 0 077 C 3 9. 09513 10 10 0 0 0 0.003381440 0 2 4 0 078 C 4 10. 6974 10 10 0 0 0 -0.001492280 0 3 5 0 079 C 5 12. 2974 10 10 0 0 0 -0.0001587530 0 4 0 0 075 C 1 5.98595 10 10 0 0 0 4.23342e-05 0 0 2 0 0 0 76 C 2 7.58603 10 10 0 0 0 0.000185212 0 0 1 3 0 0 77 C 3 9.18646 10 10 0 0 0 -0.000523885 0 0 2 4 0 0 78 C 4 10.7859 10 10 0 0 0 0.000243422 0 0 3 5 0 0 79 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 80 80 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 81 C 1 5. 89456 10 10 0 0 0 0.001576950 0 2 0 0 082 C 2 7. 49746 10 10 0 0 0 -0.002841680 0 1 3 0 083 C 3 9. 09627 10 10 0 0 0 0.002465970 0 2 4 0 084 C 4 10. 6972 10 10 0 0 0 -0.001201230 0 3 5 0 085 C 5 12. 2974 10 10 0 0 0 -4.33681e-200 0 4 0 0 081 C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0 82 C 2 7.58621 10 10 0 0 0 -1.58753e-05 0 0 1 3 0 0 83 C 3 9.18644 10 10 0 0 0 -0.000407466 0 0 2 4 0 0 84 C 4 10.7859 10 10 0 0 0 0.000232838 0 0 3 5 0 0 85 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 86 86 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 87 C 1 5. 89484 10 10 0 0 0 0.001534610 0 2 0 0 088 C 2 7. 49735 10 10 0 0 0 -0.002164330 0 1 3 0 089 C 3 9. 09684 10 10 0 0 0 0.001121860 0 2 4 0 090 C 4 10. 6971 10 10 0 0 0 -0.0003862990 0 3 5 0 091 C 5 12. 2974 10 10 0 0 0 -0.000105835 0 0 4 0 0 087 C 1 5.98595 10 10 0 0 0 0.000137586 0 0 2 0 0 0 88 C 2 7.58621 10 10 0 0 0 -5.82095e-05 0 0 1 3 0 0 89 C 3 9.18636 10 10 0 0 0 -0.000322798 0 0 2 4 0 0 90 C 4 10.7859 10 10 0 0 0 0.000190504 0 0 3 5 0 0 91 C 5 12.3858 10 10 0 0 0 5.29177e-05 0 0 4 0 0 0 92 92 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.89634 10 10 0 0 0 0.00132823 0 0 2 0 0 0 94 C 2 7.49721 10 10 0 0 0 -0.00159812 0 0 1 3 0 0 95 C 3 9.09695 10 10 0 0 0 0.000407466 0 0 2 4 0 0 96 C 4 10.6971 10 10 0 0 0 2.11671e-05 0 0 3 5 0 0 97 C 5 12.2974 10 10 0 0 0 -0.000158753 0 0 4 0 0 0 98 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 99 C 1 5.89699 10 10 0 0 0 0.000460384 0 0 2 0 0 0 100 C 2 7.49715 10 10 0 0 0 -0.00059797 0 0 1 3 0 0 101 C 3 9.09698 10 10 0 0 0 0.000216963 0 0 2 4 0 0 102 C 4 10.6971 10 10 0 0 0 7.93766e-05 0 0 3 5 0 0 103 C 5 12.2973 10 10 0 0 0 -0.000158753 0 0 4 0 0 0 104 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 105 C 1 5.89703 10 10 0 0 0 8.46684e-05 0 0 2 0 0 0 106 C 2 7.49714 10 10 0 0 0 -0.000174628 0 0 1 3 0 0 107 C 3 9.09699 10 10 0 0 0 0.000153461 0 0 2 4 0 0 108 C 4 10.6971 10 10 0 0 0 4.23342e-05 0 0 3 5 0 0 109 C 5 12.2973 10 10 0 0 0 -0.000105835 0 0 4 0 0 0 110 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 111 C 1 5.89704 10 10 0 0 0 5.82095e-05 0 0 2 0 0 0 112 C 2 7.49714 10 10 0 0 0 -0.000137586 0 0 1 3 0 0 113 C 3 9.09702 10 10 0 0 0 0.000137586 0 0 2 4 0 0 114 C 4 10.6971 10 10 0 0 0 4.7626e-05 0 0 3 5 0 0 115 C 5 12.2973 10 10 0 0 0 -0.000105835 0 0 4 0 0 0 116 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 117 C 1 5.89705 10 10 0 0 0 5.29177e-05 0 0 2 0 0 0 118 C 2 7.49714 10 10 0 0 0 -0.000116419 0 0 1 3 0 0 119 C 3 9.09708 10 10 0 0 0 0.000105835 0 0 2 4 0 0 120 C 4 10.6971 10 10 0 0 0 6.35013e-05 0 0 3 5 0 0 121 C 5 12.2973 10 10 0 0 0 -0.000105835 0 0 4 0 0 0 122 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 123 C 1 5.8971 10 10 0 0 0 4.7626e-05 0 0 2 0 0 0 124 C 2 7.49713 10 10 0 0 0 -7.93766e-05 0 0 1 3 0 0 125 C 3 9.09711 10 10 0 0 0 4.23342e-05 0 0 2 4 0 0 126 C 4 10.6971 10 10 0 0 0 9.52519e-05 0 0 3 5 0 0 127 C 5 12.2973 10 10 0 0 0 -0.000105835 0 0 4 0 0 0 93 C 1 5.98595 10 10 0 0 0 0 0 0 2 0 0 0 94 C 2 7.58621 10 10 0 0 0 0 0 0 1 3 0 0 95 C 3 9.18607 10 10 0 0 0 0 0 0 2 4 0 0 96 C 4 10.786 10 10 0 0 0 0 0 0 3 5 0 0 97 C 5 12.3858 10 10 0 0 0 0 0 0 4 0 0 0 -
tests/Python/ForceAnnealing/post/two_carbon_test_bondgraph.data
rbef5b3 r93fd2a6 1 1 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 2 2 # Box 20 0 0 0 20 0 0 0 20 3 C 1 7.6 10 10 0 0 0 00 0 2 0 0 04 C 2 8.7 10 10 0 0 0 0 0 0 1 0 0 03 C 1 7.6 10 10 0 0 0 -0.264589 0 0 2 0 0 0 4 C 2 8.7 10 10 0 0 0 0.264589 0 0 1 0 0 0 5 5 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 6 C 1 7.57354 10 10 0 0 0 -0.2 645890 0 2 0 0 07 C 2 8.72646 10 10 0 0 0 0.2 645890 0 1 0 0 06 C 1 7.57354 10 10 0 0 0 -0.236585 0 0 2 0 0 0 7 C 2 8.72646 10 10 0 0 0 0.236585 0 0 1 0 0 0 8 8 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 9 C 1 7.35001 10 10 0 0 0 - 0.236585 0 0 2 0 0 010 C 2 8.94999 10 10 0 0 0 0.236585 0 0 1 0 0 09 C 1 7.35001 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 0 10 C 2 8.94999 10 10 0 0 0 1.05835e-05 0 0 1 0 0 0 11 11 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 12 C 1 7.35 10 10 0 0 0 -1.05835e-050 0 2 0 0 013 C 2 8.95 10 10 0 0 0 1.05835e-050 0 1 0 0 012 C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0 13 C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0 -
tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data
rbef5b3 r93fd2a6 1 1 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 2 2 # Box 20 0 0 0 20 0 0 0 20 3 C 1 7.6 10 10 0 0 0 00 0 2 0 0 04 C 2 8.7 10 10 0 0 0 0 0 0 1 0 0 03 C 1 7.6 10 10 0 0 0 -0.264589 0 0 2 0 0 0 4 C 2 8.7 10 10 0 0 0 0.264589 0 0 1 0 0 0 5 5 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 6 C 1 7.57354 10 10 0 0 0 -0.2 645890 0 2 0 0 07 C 2 8.72646 10 10 0 0 0 0.2 645890 0 1 0 0 06 C 1 7.57354 10 10 0 0 0 -0.236585 0 0 2 0 0 0 7 C 2 8.72646 10 10 0 0 0 0.236585 0 0 1 0 0 0 8 8 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 9 C 1 7. 54708 10 10 0 0 0 -0.236585 0 0 2 0 0 010 C 2 8. 75292 10 10 0 0 0 0.236585 0 0 1 0 0 09 C 1 7.35001 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 0 10 C 2 8.94999 10 10 0 0 0 1.05835e-05 0 0 1 0 0 0 11 11 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 12 C 1 7.44855 10 10 0 0 0 -0.208581 0 0 2 0 0 0 13 C 2 8.85145 10 10 0 0 0 0.208581 0 0 1 0 0 0 14 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 15 C 1 7.37085 10 10 0 0 0 -0.104301 0 0 2 0 0 0 16 C 2 8.92915 10 10 0 0 0 0.104301 0 0 1 0 0 0 17 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 18 C 1 7.36166 10 10 0 0 0 -0.0220667 0 0 2 0 0 0 19 C 2 8.93834 10 10 0 0 0 0.0220667 0 0 1 0 0 0 20 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 21 C 1 7.36043 10 10 0 0 0 -0.0123404 0 0 2 0 0 0 22 C 2 8.93957 10 10 0 0 0 0.0123404 0 0 1 0 0 0 23 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 24 C 1 7.35919 10 10 0 0 0 -0.0110386 0 0 2 0 0 0 25 C 2 8.94081 10 10 0 0 0 0.0110386 0 0 1 0 0 0 26 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 27 C 1 7.3546 10 10 0 0 0 -0.00972628 0 0 2 0 0 0 28 C 2 8.9454 10 10 0 0 0 0.00972628 0 0 1 0 0 0 29 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 30 C 1 7.35098 10 10 0 0 0 -0.00486843 0 0 2 0 0 0 31 C 2 8.94902 10 10 0 0 0 0.00486843 0 0 1 0 0 0 32 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 7.35054 10 10 0 0 0 -0.00103719 0 0 2 0 0 0 34 C 2 8.94946 10 10 0 0 0 0.00103719 0 0 1 0 0 0 35 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 36 C 1 7.35049 10 10 0 0 0 -0.000571511 0 0 2 0 0 0 37 C 2 8.94951 10 10 0 0 0 0.000571511 0 0 1 0 0 0 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 7.35043 10 10 0 0 0 -0.000518594 0 0 2 0 0 0 40 C 2 8.94957 10 10 0 0 0 0.000518594 0 0 1 0 0 0 41 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 42 C 1 7.3502 10 10 0 0 0 -0.000455092 0 0 2 0 0 0 43 C 2 8.9498 10 10 0 0 0 0.000455092 0 0 1 0 0 0 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 7.35005 10 10 0 0 0 -0.000211671 0 0 2 0 0 0 46 C 2 8.94995 10 10 0 0 0 0.000211671 0 0 1 0 0 0 47 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 48 C 1 7.35003 10 10 0 0 0 -5.29177e-05 0 0 2 0 0 0 49 C 2 8.94997 10 10 0 0 0 5.29177e-05 0 0 1 0 0 0 12 C 1 7.35 10 10 0 0 0 0 0 0 2 0 0 0 13 C 2 8.95 10 10 0 0 0 0 0 0 1 0 0 0 -
tests/Python/ForceAnnealing/pre/ising_model_chain.py
rbef5b3 r93fd2a6 103 103 f.write("%d\t%f\t0.\t0.\n" % (i+1, force)) 104 104 105 mol.MoleculeForceAnnealing(forcespath+'/'+forcesfile, ".1", "%d" % (steps), " 1", "%d" % (no_atoms-1), "%lg" % (damping), use_bondgraph)105 mol.MoleculeForceAnnealing(forcespath+'/'+forcesfile, ".1", "%d" % (steps), "%d" % (no_atoms-1), "%lg" % (damping), use_bondgraph) 106 106 mol.wait() 107 107 -
tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at
rbef5b3 r93fd2a6 24 24 25 25 file=two_carbon_test.data 26 AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 152 "0"], 0, [stdout], [ignore])26 AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 3 2 "0"], 0, [stdout], [ignore]) 27 27 AT_CHECK([grep "Largest remaining force components.*e-05" stdout], 0, [ignore], [ignore]) 28 28 AT_CHECK([diff $file ${abs_top_srcdir}/tests/Python/ForceAnnealing/post/two_carbon_test_no-bondgraph.data], 0, [ignore], [ignore]) … … 36 36 37 37 file=five_carbon_test.data 38 AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 205 "0"], 0, [stdout], [ignore])39 AT_CHECK([grep "Largest remaining force components.* e-05" stdout], 0, [ignore], [ignore])38 AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 15 5 "0"], 0, [stdout], [ignore]) 39 AT_CHECK([grep "Largest remaining force components.*0.0001" stdout], 0, [ignore], [ignore]) 40 40 AT_CHECK([diff $file ${abs_top_srcdir}/tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data], 0, [ignore], [ignore]) 41 41
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