Changeset bd19c1
- Timestamp:
- Jun 20, 2018, 8:21:14 AM (7 years ago)
- Branches:
- Candidate_v1.6.1, ChemicalSpaceEvaluator, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph_contraction-expansion
- Children:
- 0682c2
- Parents:
- 06536b
- git-author:
- Frederik Heber <frederik.heber@…> (06/15/18 20:08:26)
- git-committer:
- Frederik Heber <frederik.heber@…> (06/20/18 08:21:14)
- Files:
-
- 4 edited
-
src/Dynamics/ForceAnnealing.hpp (modified) (4 diffs)
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tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data (modified) (1 diff)
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tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data (modified) (1 diff)
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tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at (modified) (1 diff)
Legend:
- Unmodified
- Added
- Removed
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src/Dynamics/ForceAnnealing.hpp
r06536b rbd19c1 177 177 stepwidth = currentDeltat; 178 178 } 179 return st epwidth;179 return std::min(1., stepwidth); 180 180 } 181 181 … … 308 308 309 309 Vector maxComponents; 310 bool deltat_decreased = false;311 310 for(typename AtomSetMixin<T>::iterator iter = AtomicForceManipulator<T>::atoms.begin(); 312 311 iter != AtomicForceManipulator<T>::atoms.end(); ++iter) { … … 443 442 for (size_t i=0;i<NDIM;++i) 444 443 if (fabs(PositionUpdate[i]) > MYEPSILON) 445 PositionUpdate[i] = std::min(0. 5, fabs(PositionUpdate[i]))*PositionUpdate[i]/fabs(PositionUpdate[i]);444 PositionUpdate[i] = std::min(0.2, fabs(PositionUpdate[i]))*PositionUpdate[i]/fabs(PositionUpdate[i]); 446 445 LOG(3, "DEBUG: Update would be " << stepwidth << "*" << currentGradient << " = " << PositionUpdate); 447 446 … … 493 492 // stronger if either wants a different thing 494 493 const double &temp = forcelist[index]; 495 sides.push_back( -1.*temp/fabs(temp) ); // BondVectors has exactly opposite sign for sides decision 494 if (fabs(temp) < MYEPSILON) 495 sides.push_back(1); 496 else 497 sides.push_back( -1.*temp/fabs(temp) ); // BondVectors has exactly opposite sign for sides decision 498 ASSERT( (sides.back() == 1) || (sides.back() == -1), 499 "ForceAnnealing() - sides is not in {-1,1}."); 496 500 const double sum = 497 501 projected_forces[BondVectors::leftside][index]+projected_forces[BondVectors::rightside][index]; -
tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data
r06536b rbd19c1 13 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 -0.03797380 0 2 0 0 016 C 2 7. 49973 10 10 0 0 0 -0.03730170 0 1 3 0 017 C 3 8. 95748 10 10 0 0 0 0.1505880 0 2 4 0 018 C 4 10. 6998 10 10 0 0 0 -0.03737050 0 3 5 0 019 C 5 12.3 715 10 10 0 0 0 -0.037942 0 0 4 0 0 015 C 1 6.0272 10 10 0 0 0 -0.0269616 0 0 2 0 0 0 16 C 2 7.57625 10 10 0 0 0 -0.156181 0 0 1 3 0 0 17 C 3 8.83016 10 10 0 0 0 0.33054 0 0 2 4 0 0 18 C 4 10.7087 10 10 0 0 0 -0.117287 0 0 3 5 0 0 19 C 5 12.3656 10 10 0 0 0 -0.0301102 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 -0.02551690 0 2 0 0 022 C 2 7. 49102 10 10 0 0 0 -0.001793910 0 1 3 0 023 C 3 9.03941 10 10 0 0 0 0.0546640 0 2 4 0 024 C 4 10.6 911 10 10 0 0 0 -0.001899750 0 3 5 0 025 C 5 12.3 392 10 10 0 0 0 -0.02545340 0 4 0 0 021 C 1 6.04114 10 10 0 0 0 -0.00806995 0 0 2 0 0 0 22 C 2 7.62589 10 10 0 0 0 -0.147588 0 0 1 3 0 0 23 C 3 8.93174 10 10 0 0 0 0.225858 0 0 2 4 0 0 24 C 4 10.6644 10 10 0 0 0 -0.0370742 0 0 3 5 0 0 25 C 5 12.327 10 10 0 0 0 -0.0331265 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 -0.00437630 0 2 0 0 028 C 2 7. 49975 10 10 0 0 0 -0.003810080 0 1 3 0 029 C 3 9.08428 10 10 0 0 0 0.01639920 0 2 4 0 030 C 4 10.6 998 10 10 0 0 0 -0.003767740 0 3 5 0 031 C 5 12. 3082 10 10 0 0 0 -0.004445090 0 4 0 0 027 C 1 6.06597 10 10 0 0 0 -0.0332429 0 0 2 0 0 0 28 C 2 7.60315 10 10 0 0 0 -0.0764926 0 0 1 3 0 0 29 C 3 8.99578 10 10 0 0 0 0.129484 0 0 2 4 0 0 30 C 4 10.6331 10 10 0 0 0 0.0122663 0 0 3 5 0 0 31 C 5 12.2936 10 10 0 0 0 -0.0320152 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 -0.008609710 0 2 0 0 034 C 2 7. 49176 10 10 0 0 0 0.0137480 0 1 3 0 035 C 3 9. 10147 10 10 0 0 0 -0.01078460 0 2 4 0 036 C 4 10.6 908 10 10 0 0 0 0.0146953 0 0 3 5 0 037 C 5 12. 3079 10 10 0 0 0 -0.009048930 0 4 0 0 033 C 1 6.05977 10 10 0 0 0 -0.0256492 0 0 2 0 0 0 34 C 2 7.6113 10 10 0 0 0 -0.0706293 0 0 1 3 0 0 35 C 3 9.02936 10 10 0 0 0 0.0940242 0 0 2 4 0 0 36 C 4 10.6251 10 10 0 0 0 0.0298773 0 0 3 5 0 0 37 C 5 12.2773 10 10 0 0 0 -0.0276231 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 -0.006276040 0 2 0 0 040 C 2 7. 49521 10 10 0 0 0 0.006582960 0 1 3 0 041 C 3 9.0 9579 10 10 0 0 0 -0.000672055 0 0 2 4 0 042 C 4 10.6 951 10 10 0 0 0 0.00660942 0 0 3 5 0 043 C 5 12. 3069 10 10 0 0 0 -0.006244290 0 4 0 0 039 C 1 6.06029 10 10 0 0 0 -0.0336927 0 0 2 0 0 0 40 C 2 7.59662 10 10 0 0 0 -0.0424771 0 0 1 3 0 0 41 C 3 9.05268 10 10 0 0 0 0.0561775 0 0 2 4 0 0 42 C 4 10.6149 10 10 0 0 0 0.044652 0 0 3 5 0 0 43 C 5 12.2615 10 10 0 0 0 -0.0246597 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 -0.00418050 0 2 0 0 046 C 2 7. 49716 10 10 0 0 0 0.003286190 0 1 3 0 047 C 3 9.0 9547 10 10 0 0 0 0.00186270 0 2 4 0 048 C 4 10.6 973 10 10 0 0 0 0.003106270 0 3 5 0 049 C 5 12. 305 10 10 0 0 0 -0.004074660 0 4 0 0 045 C 1 6.06307 10 10 0 0 0 -0.0372594 0 0 2 0 0 0 46 C 2 7.59266 10 10 0 0 0 -0.0322851 0 0 1 3 0 0 47 C 3 9.06124 10 10 0 0 0 0.0483562 0 0 2 4 0 0 48 C 4 10.6212 10 10 0 0 0 0.039339 0 0 3 5 0 0 49 C 5 12.2555 10 10 0 0 0 -0.0181508 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 -0.002201380 0 2 0 0 052 C 2 7. 4988 10 10 0 0 0 0.000746140 0 1 3 0 053 C 3 9.0 9605 10 10 0 0 0 0.002963390 0 2 4 0 054 C 4 10.6 989 10 10 0 0 0 0.0008202250 0 3 5 0 055 C 5 12. 3033 10 10 0 0 0 -0.00232838 0 0 4 0 0 051 C 1 6.05413 10 10 0 0 0 -0.0338621 0 0 2 0 0 0 52 C 2 7.59014 10 10 0 0 0 -0.0262525 0 0 1 3 0 0 53 C 3 9.07654 10 10 0 0 0 0.03718 0 0 2 4 0 0 54 C 4 10.6332 10 10 0 0 0 0.0346294 0 0 3 5 0 0 55 C 5 12.2553 10 10 0 0 0 -0.0116948 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 -0.001238270 0 2 0 0 058 C 2 7. 49933 10 10 0 0 0 0.00026988 0 0 1 3 0 059 C 3 9.0 975 10 10 0 0 0 0.002079670 0 2 4 0 060 C 4 10.6 996 10 10 0 0 0 0.0001587530 0 3 5 0 061 C 5 12. 302 10 10 0 0 0 -0.001270030 0 4 0 0 057 C 1 6.04174 10 10 0 0 0 -0.0298615 0 0 2 0 0 0 58 C 2 7.58531 10 10 0 0 0 -0.0215798 0 0 1 3 0 0 59 C 3 9.0881 10 10 0 0 0 0.0297451 0 0 2 4 0 0 60 C 4 10.6471 10 10 0 0 0 0.0297927 0 0 3 5 0 0 61 C 5 12.2624 10 10 0 0 0 -0.00809641 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 -0.000418050 0 2 0 0 064 C 2 7. 49949 10 10 0 0 0 0.0007196810 0 1 3 0 065 C 3 9.100 06 10 10 0 0 0 -0.0005450530 0 2 4 0 066 C 4 10.6 996 10 10 0 0 0 0.0007725990 0 3 5 0 067 C 5 12. 3006 10 10 0 0 0 -0.0005291770 0 4 0 0 063 C 1 6.03225 10 10 0 0 0 -0.0288878 0 0 2 0 0 0 64 C 2 7.57766 10 10 0 0 0 -0.0119753 0 0 1 3 0 0 65 C 3 9.10044 10 10 0 0 0 0.0169231 0 0 2 4 0 0 66 C 4 10.6552 10 10 0 0 0 0.0240987 0 0 3 5 0 0 67 C 5 12.2555 10 10 0 0 0 -0.000158753 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 -0.000158753 0 0 2 0 0 070 C 2 7. 49988 10 10 0 0 0 0.000148170 0 1 3 0 071 C 3 9. 09986 10 10 0 0 0 -2.11671e-050 0 2 4 0 072 C 4 10.6 998 10 10 0 0 0 0.0002963390 0 3 5 0 073 C 5 12. 3003 10 10 0 0 0 -0.0002645890 0 4 0 0 069 C 1 6.02128 10 10 0 0 0 -0.0257233 0 0 2 0 0 0 70 C 2 7.57267 10 10 0 0 0 -0.00809641 0 0 1 3 0 0 71 C 3 9.10876 10 10 0 0 0 0.0102396 0 0 2 4 0 0 72 C 4 10.6642 10 10 0 0 0 0.0180238 0 0 3 5 0 0 73 C 5 12.2537 10 10 0 0 0 0.00555636 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 -9.52519e-050 0 2 0 0 076 C 2 7. 49996 10 10 0 0 0 4.7626e-050 0 1 3 0 077 C 3 9. 09987 10 10 0 0 0 6.35013e-05 0 0 2 4 0 078 C 4 10.6 999 10 10 0 0 0 0.0001428780 0 3 5 0 079 C 5 12. 3002 10 10 0 0 0 -0.0001587530 0 4 0 0 075 C 1 6.01067 10 10 0 0 0 -0.0232044 0 0 2 0 0 0 76 C 2 7.56682 10 10 0 0 0 -0.00519652 0 0 1 3 0 0 77 C 3 9.11315 10 10 0 0 0 0.00588445 0 0 2 4 0 0 78 C 4 10.6706 10 10 0 0 0 0.013203 0 0 3 5 0 0 79 C 5 12.253 10 10 0 0 0 0.00931352 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 -5.82095e-050 0 2 0 0 082 C 2 7.5 10 10 0 0 0 00 0 1 3 0 083 C 3 9. 09989 10 10 0 0 0 0.0001164190 0 2 4 0 084 C 4 10. 7 10 10 0 0 0 -5.29177e-060 0 3 5 0 085 C 5 12. 3001 10 10 0 0 0 -5.29177e-050 0 4 0 0 081 C 1 6.00041 10 10 0 0 0 -0.0206961 0 0 2 0 0 0 82 C 2 7.5613 10 10 0 0 0 -0.00374128 0 0 1 3 0 0 83 C 3 9.11512 10 10 0 0 0 0.00320681 0 0 2 4 0 0 84 C 4 10.675 10 10 0 0 0 0.00937702 0 0 3 5 0 0 85 C 5 12.2526 10 10 0 0 0 0.0118536 0 0 4 0 0 0 86 86 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 87 C 1 5.9 0008 10 10 0 0 0 -4.23342e-050 0 2 0 0 088 C 2 7.5 10 10 0 0 0 5.29177e-06 0 0 1 3 0 089 C 3 9. 09993 10 10 0 0 0 7.40848e-050 0 2 4 0 090 C 4 10. 7 10 10 0 0 0 -3.70424e-050 0 3 5 0 091 C 5 12. 3 10 10 0 0 0 1.35525e-210 0 4 0 0 087 C 1 5.99076 10 10 0 0 0 -0.0184524 0 0 2 0 0 0 88 C 2 7.55589 10 10 0 0 0 -0.00304806 0 0 1 3 0 0 89 C 3 9.11526 10 10 0 0 0 0.00204792 0 0 2 4 0 0 90 C 4 10.6785 10 10 0 0 0 0.00574686 0 0 3 5 0 0 91 C 5 12.2526 10 10 0 0 0 0.0137057 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 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 93 C 1 5.98163 10 10 0 0 0 -0.0166426 0 0 2 0 0 0 94 C 2 7.55018 10 10 0 0 0 -0.00277289 0 0 1 3 0 0 95 C 3 9.11349 10 10 0 0 0 0.0014817 0 0 2 4 0 0 96 C 4 10.6796 10 10 0 0 0 0.00327561 0 0 3 5 0 0 97 C 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 99 C 1 5.97375 10 10 0 0 0 -0.0148328 0 0 2 0 0 0 100 C 2 7.54572 10 10 0 0 0 -0.00236542 0 0 1 3 0 0 101 C 3 9.11322 10 10 0 0 0 0.000624429 0 0 2 4 0 0 102 C 4 10.6819 10 10 0 0 0 0.00345024 0 0 3 5 0 0 103 C 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=4 105 C 1 5.96682 10 10 0 0 0 -0.0131448 0 0 2 0 0 0 106 C 2 7.54198 10 10 0 0 0 -0.001995 0 0 1 3 0 0 107 C 3 9.11337 10 10 0 0 0 0.000550344 0 0 2 4 0 0 108 C 4 10.6858 10 10 0 0 0 0.00263001 0 0 3 5 0 0 109 C 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=4 111 C 1 5.96072 10 10 0 0 0 -0.0116049 0 0 2 0 0 0 112 C 2 7.53879 10 10 0 0 0 -0.00168808 0 0 1 3 0 0 113 C 3 9.11367 10 10 0 0 0 0.000343965 0 0 2 4 0 0 114 C 4 10.6892 10 10 0 0 0 0.00210083 0 0 3 5 0 0 115 C 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=4 117 C 1 5.95531 10 10 0 0 0 -0.0102343 0 0 2 0 0 0 118 C 2 7.53597 10 10 0 0 0 -0.00147111 0 0 1 3 0 0 119 C 3 9.11385 10 10 0 0 0 0.000195796 0 0 2 4 0 0 120 C 4 10.6921 10 10 0 0 0 0.00182566 0 0 3 5 0 0 121 C 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=4 123 C 1 5.95052 10 10 0 0 0 -0.00902776 0 0 2 0 0 0 124 C 2 7.53346 10 10 0 0 0 -0.0012859 0 0 1 3 0 0 125 C 3 9.11397 10 10 0 0 0 0.000116419 0 0 2 4 0 0 126 C 4 10.6947 10 10 0 0 0 0.00151874 0 0 3 5 0 0 127 C 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=4 129 C 1 5.94629 10 10 0 0 0 -0.00796941 0 0 2 0 0 0 130 C 2 7.53123 10 10 0 0 0 -0.00112715 0 0 1 3 0 0 131 C 3 9.11404 10 10 0 0 0 7.93766e-05 0 0 2 4 0 0 132 C 4 10.697 10 10 0 0 0 0.00129119 0 0 3 5 0 0 133 C 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=4 135 C 1 5.94255 10 10 0 0 0 -0.00703277 0 0 2 0 0 0 136 C 2 7.52926 10 10 0 0 0 -0.000989561 0 0 1 3 0 0 137 C 3 9.1141 10 10 0 0 0 3.17506e-05 0 0 2 4 0 0 138 C 4 10.699 10 10 0 0 0 0.00111127 0 0 3 5 0 0 139 C 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=4 141 C 1 5.93925 10 10 0 0 0 -0.00620725 0 0 2 0 0 0 142 C 2 7.52752 10 10 0 0 0 -0.000883726 0 0 1 3 0 0 143 C 3 9.11412 10 10 0 0 0 4.23342e-05 0 0 2 4 0 0 144 C 4 10.7008 10 10 0 0 0 0.000963103 0 0 3 5 0 0 145 C 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=4 147 C 1 5.93633 10 10 0 0 0 -0.00547698 0 0 2 0 0 0 148 C 2 7.52598 10 10 0 0 0 -0.000783182 0 0 1 3 0 0 149 C 3 9.11415 10 10 0 0 0 4.23342e-05 0 0 2 4 0 0 150 C 4 10.7024 10 10 0 0 0 0.000767307 0 0 3 5 0 0 151 C 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=4 153 C 1 5.93375 10 10 0 0 0 -0.00484197 0 0 2 0 0 0 154 C 2 7.5246 10 10 0 0 0 -0.000693222 0 0 1 3 0 0 155 C 3 9.11414 10 10 0 0 0 1.05835e-05 0 0 2 4 0 0 156 C 4 10.7037 10 10 0 0 0 0.000762015 0 0 3 5 0 0 157 C 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=4 159 C 1 5.93147 10 10 0 0 0 -0.00427575 0 0 2 0 0 0 160 C 2 7.52339 10 10 0 0 0 -0.000613846 0 0 1 3 0 0 161 C 3 9.11415 10 10 0 0 0 -5.29177e-06 0 0 2 4 0 0 162 C 4 10.7049 10 10 0 0 0 0.000661472 0 0 3 5 0 0 163 C 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=4 165 C 1 5.92946 10 10 0 0 0 -0.00377833 0 0 2 0 0 0 166 C 2 7.52232 10 10 0 0 0 -0.000539761 0 0 1 3 0 0 167 C 3 9.11416 10 10 0 0 0 -8.67362e-20 0 0 2 4 0 0 168 C 4 10.706 10 10 0 0 0 0.000560928 0 0 3 5 0 0 169 C 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=4 171 C 1 5.92768 10 10 0 0 0 -0.00333911 0 0 2 0 0 0 172 C 2 7.52137 10 10 0 0 0 -0.00047626 0 0 1 3 0 0 173 C 3 9.11416 10 10 0 0 0 2.64589e-05 0 0 2 4 0 0 174 C 4 10.707 10 10 0 0 0 0.000455092 0 0 3 5 0 0 175 C 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=4 177 C 1 5.92611 10 10 0 0 0 -0.00295281 0 0 2 0 0 0 178 C 2 7.52053 10 10 0 0 0 -0.00041805 0 0 1 3 0 0 179 C 3 9.11416 10 10 0 0 0 5.29177e-06 0 0 2 4 0 0 180 C 4 10.7078 10 10 0 0 0 0.000455092 0 0 3 5 0 0 181 C 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=4 183 C 1 5.92469 10 10 0 0 0 0 0 0 2 0 0 0 184 C 2 7.51974 10 10 0 0 0 0 0 0 1 3 0 0 185 C 3 9.11405 10 10 0 0 0 0 0 0 2 4 0 0 186 C 4 10.7083 10 10 0 0 0 0 0 0 3 5 0 0 187 C 5 12.3036 10 10 0 0 0 0 0 0 4 0 0 0 -
tests/Python/ForceAnnealing/post/five_carbon_test_no-bondgraph.data
r06536b rbd19c1 25 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 5.98683 10 10 0 0 0 0.09686060 0 2 0 0 028 C 2 7. 76987 10 10 0 0 0 -0.2261760 0 1 3 0 029 C 3 9. 1255 10 10 0 0 0 0.2592810 0 2 4 0 030 C 4 10. 9711 10 10 0 0 0 -0.2274930 0 3 5 0 031 C 5 12.3868 10 10 0 0 0 0.09752740 0 4 0 0 027 C 1 5.98683 10 10 0 0 0 -0.0286179 0 0 2 0 0 0 28 C 2 7.53275 10 10 0 0 0 0.00789532 0 0 1 3 0 0 29 C 3 9.09359 10 10 0 0 0 0.0414187 0 0 2 4 0 0 30 C 4 10.7327 10 10 0 0 0 0.00793237 0 0 3 5 0 0 31 C 5 12.3868 10 10 0 0 0 -0.0286285 0 0 4 0 0 0 32 32 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 33 C 1 5.9 9318 10 10 0 0 0 -0.03108920 0 2 0 0 034 C 2 7.5 3443 10 10 0 0 0 0.06296150 0 1 3 0 035 C 3 9.1 9466 10 10 0 0 0 -0.06376060 0 2 4 0 036 C 4 10.7 344 10 10 0 0 0 0.06300380 0 3 5 0 037 C 5 12.3 932 10 10 0 0 0 -0.03111560 0 4 0 0 033 C 1 5.9762 10 10 0 0 0 -0.0188123 0 0 2 0 0 0 34 C 2 7.54065 10 10 0 0 0 0.0158277 0 0 1 3 0 0 35 C 3 9.13501 10 10 0 0 0 0.00599558 0 0 2 4 0 0 36 C 4 10.7407 10 10 0 0 0 0.0157219 0 0 3 5 0 0 37 C 5 12.3761 10 10 0 0 0 -0.0187329 0 0 4 0 0 0 38 38 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 39 C 1 5.9 9164 10 10 0 0 0 -0.003143310 0 2 0 0 040 C 2 7.5 857 10 10 0 0 0 0.0006614720 0 1 3 0 041 C 3 9.1 8101 10 10 0 0 0 0.004963680 0 2 4 0 042 C 4 10.7 857 10 10 0 0 0 0.0006403040 0 3 5 0 043 C 5 12.3 916 10 10 0 0 0 -0.003122150 0 4 0 0 039 C 1 5.95739 10 10 0 0 0 -0.000523885 0 0 2 0 0 0 40 C 2 7.5564 10 10 0 0 0 -0.00762015 0 0 1 3 0 0 41 C 3 9.14101 10 10 0 0 0 0.0162881 0 0 2 4 0 0 42 C 4 10.7564 10 10 0 0 0 -0.00761486 0 0 3 5 0 0 43 C 5 12.3574 10 10 0 0 0 -0.000529177 0 0 4 0 0 0 44 44 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 45 C 1 5.9 9146 10 10 0 0 0 -0.00276231 0 0 2 0 0 046 C 2 7.5 8624 10 10 0 0 0 0.0005133020 0 1 3 0 047 C 3 9.1 8199 10 10 0 0 0 0.00447684 0 0 2 4 0 048 C 4 10.7 862 10 10 0 0 0 0.0005768030 0 3 5 0 049 C 5 12.3 915 10 10 0 0 0 -0.002804640 0 4 0 0 045 C 1 5.95686 10 10 0 0 0 -0.00295281 0 0 2 0 0 0 46 C 2 7.55128 10 10 0 0 0 0.00253476 0 0 1 3 0 0 47 C 3 9.15049 10 10 0 0 0 0.000846684 0 0 2 4 0 0 48 C 4 10.7513 10 10 0 0 0 0.00253476 0 0 3 5 0 0 49 C 5 12.3569 10 10 0 0 0 -0.00296339 0 0 4 0 0 0 50 50 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 51 C 1 5.9 9021 10 10 0 0 0 -0.001100690 0 2 0 0 052 C 2 7.5 8813 10 10 0 0 0 0.002651180 0 1 3 0 053 C 3 9.1 9106 10 10 0 0 0 -0.001582240 0 2 4 0 054 C 4 10.7 91 10 10 0 0 0 -0.0004974270 0 3 5 0 055 C 5 12.3 9 10 10 0 0 0 0.0005291770 0 4 0 0 051 C 1 5.95623 10 10 0 0 0 -0.00194208 0 0 2 0 0 0 52 C 2 7.55256 10 10 0 0 0 0.00112186 0 0 1 3 0 0 53 C 3 9.15101 10 10 0 0 0 0.0016087 0 0 2 4 0 0 54 C 4 10.7525 10 10 0 0 0 0.00116948 0 0 3 5 0 0 55 C 5 12.3562 10 10 0 0 0 -0.00195796 0 0 4 0 0 0 56 56 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 57 C 1 5.9 8937 10 10 0 0 0 0.0005820950 0 2 0 0 058 C 2 7.5 9047 10 10 0 0 0 -0.001524030 0 1 3 0 059 C 3 9.1 8869 10 10 0 0 0 0.001000150 0 2 4 0 060 C 4 10.7 888 10 10 0 0 0 0.0006826390 0 3 5 0 061 C 5 12.3 90210 10 0 0 0 -0.000740848 0 0 4 0 0 057 C 1 5.955 10 10 0 0 0 -0.000751432 0 0 2 0 0 0 58 C 2 7.55358 10 10 0 0 0 -2.64589e-05 0 0 1 3 0 0 59 C 3 9.15211 10 10 0 0 0 0.00156636 0 0 2 4 0 0 60 C 4 10.7536 10 10 0 0 0 -4.7626e-05 0 0 3 5 0 0 61 C 5 12.355 10 10 0 0 0 -0.000740848 0 0 4 0 0 0 62 62 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 63 C 1 5.9 8966 10 10 0 0 0 -2.64589e-050 0 2 0 0 064 C 2 7.5 8961 10 10 0 0 0 2.64589e-050 0 1 3 0 065 C 3 9.1 8961 10 10 0 0 0 0.000259297 0 0 2 4 0 066 C 4 10.7 901 10 10 0 0 0 -0.0002592970 0 3 5 0 067 C 5 12.3 901 10 10 0 0 0 00 0 4 0 0 063 C 1 5.95425 10 10 0 0 0 -0.000370424 0 0 2 0 0 0 64 C 2 7.55355 10 10 0 0 0 0.000439217 0 0 1 3 0 0 65 C 3 9.15368 10 10 0 0 0 -0.000111127 0 0 2 4 0 0 66 C 4 10.7536 10 10 0 0 0 0.000359841 0 0 3 5 0 0 67 C 5 12.3542 10 10 0 0 0 -0.000317506 0 0 4 0 0 0 68 68 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 69 C 1 5.9 8965 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 070 C 2 7.5 896310 10 0 0 0 0.000169337 0 0 1 3 0 071 C 3 9.1 8993 10 10 0 0 0 -0.0002804640 0 2 4 0 072 C 4 10.7 897 10 10 0 0 0 0.0003333820 0 3 5 0 073 C 5 12.3 901 10 10 0 0 0 -0.0002116710 0 4 0 0 069 C 1 5.95388 10 10 0 0 0 -0.000164045 0 0 2 0 0 0 70 C 2 7.55357 10 10 0 0 0 0.000169337 0 0 1 3 0 0 71 C 3 9.15358 10 10 0 0 0 5.29177e-06 0 0 2 4 0 0 72 C 4 10.7536 10 10 0 0 0 0.00014817 0 0 3 5 0 0 73 C 5 12.3539 10 10 0 0 0 -0.000158753 0 0 4 0 0 0 74 74 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 75 C 1 5.9 8964 10 10 0 0 0 1.35525e-210 0 2 0 0 076 C 2 7.5 896410 10 0 0 0 6.35013e-05 0 0 1 3 0 077 C 3 9.1 8976 10 10 0 0 0 1.05835e-05 0 0 2 4 0 078 C 4 10.7 899 10 10 0 0 0 -2.11671e-05 0 0 3 5 0 079 C 5 12.3 910 10 0 0 0 -5.29177e-05 0 0 4 0 0 075 C 1 5.95372 10 10 0 0 0 -6.8793e-05 0 0 2 0 0 0 76 C 2 7.55359 10 10 0 0 0 6.35013e-05 0 0 1 3 0 0 77 C 3 9.15358 10 10 0 0 0 6.8793e-05 0 0 2 4 0 0 78 C 4 10.7537 10 10 0 0 0 -1.05835e-05 0 0 3 5 0 0 79 C 5 12.3538 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 5.9 8964 10 10 0 0 0 5.29177e-060 0 2 0 0 082 C 2 7.5 8965 10 10 0 0 0 5.82095e-05 0 0 1 3 0 083 C 3 9.1 8977 10 10 0 0 0 5.29177e-060 0 2 4 0 084 C 4 10.7 899 10 10 0 0 0 -1.58753e-05 0 0 3 5 0 085 C 5 12.3 9 10 10 0 0 0 -5.29177e-050 0 4 0 0 081 C 1 5.95365 10 10 0 0 0 -2.64589e-05 0 0 2 0 0 0 82 C 2 7.5536 10 10 0 0 0 2.11671e-05 0 0 1 3 0 0 83 C 3 9.15359 10 10 0 0 0 6.35013e-05 0 0 2 4 0 0 84 C 4 10.7537 10 10 0 0 0 -5.82095e-05 0 0 3 5 0 0 85 C 5 12.3537 10 10 0 0 0 1.35525e-21 0 0 4 0 0 0 86 86 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 87 C 1 5.9 8964 10 10 0 0 0 6.8793e-05 0 0 2 0 0 088 C 2 7.5 8977 10 10 0 0 0 -6.8793e-05 0 0 1 3 0 089 C 3 9.1 8977 10 10 0 0 0 6.8793e-050 0 2 4 0 090 C 4 10.7 899 10 10 0 0 0 -1.58753e-05 0 0 3 5 0 091 C 5 12.3 9 10 10 0 0 0 -5.29177e-050 0 4 0 0 087 C 1 5.95362 10 10 0 0 0 -1.05835e-05 0 0 2 0 0 0 88 C 2 7.5536 10 10 0 0 0 3.70424e-05 0 0 1 3 0 0 89 C 3 9.15365 10 10 0 0 0 2.03288e-21 0 0 2 4 0 0 90 C 4 10.7537 10 10 0 0 0 -2.64589e-05 0 0 3 5 0 0 91 C 5 12.3537 10 10 0 0 0 2.03288e-21 0 0 4 0 0 0 92 92 # ATOMDATA type Id x=3 u=3 F=3 neighbors=4 93 C 1 5.9 896410 10 0 0 0 0 0 0 2 0 0 094 C 2 7.5 8971 10 10 0 0 0 0 0 0 1 3 0 095 C 3 9.1 897810 10 0 0 0 0 0 0 2 4 0 096 C 4 10.7 89910 10 0 0 0 0 0 0 3 5 0 097 C 5 12.3 910 10 0 0 0 0 0 0 4 0 0 093 C 1 5.95361 10 10 0 0 0 0 0 0 2 0 0 0 94 C 2 7.55361 10 10 0 0 0 0 0 0 1 3 0 0 95 C 3 9.15365 10 10 0 0 0 0 0 0 2 4 0 0 96 C 4 10.7536 10 10 0 0 0 0 0 0 3 5 0 0 97 C 5 12.3537 10 10 0 0 0 0 0 0 4 0 0 0 -
tests/Python/ForceAnnealing/testsuite-python-forceannealing-ising.at
r06536b rbd19c1 64 64 65 65 file=five_carbon_test.data 66 AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 155 "1"], 0, [stdout], [ignore])67 AT_CHECK([grep "Largest remaining force components.* e-05" stdout], 0, [ignore], [ignore])66 AT_CHECK([../../run ${abs_top_srcdir}/tests/Python/ForceAnnealing/pre/ising_model_chain.py ./$file ./ 30 5 "1"], 0, [stdout], [ignore]) 67 AT_CHECK([grep "Largest remaining force components.*0.00" stdout], 0, [ignore], [ignore]) 68 68 AT_CHECK([diff $file ${abs_top_srcdir}/tests/Python/ForceAnnealing/post/five_carbon_test_bondgraph.data], 0, [ignore], [ignore]) 69 69
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