- Timestamp:
- Apr 12, 2018, 10:03:28 AM (7 years ago)
- Branches:
- Candidate_v1.6.1, ChemicalSpaceEvaluator, TremoloParser_IncreasedPrecision
- Children:
- 8d56a6
- Parents:
- fba720
- git-author:
- Frederik Heber <frederik.heber@…> (09/06/17 14:03:42)
- git-committer:
- Frederik Heber <frederik.heber@…> (04/12/18 10:03:28)
- Location:
- tests/regression/Fragmentation/AnalyseFragmentationResults
- Files:
-
- 4 edited
-
post/LongRange/OBC/alkane-3.data (modified) (1 diff)
-
post/LongRange/PBC/alkane-3.data (modified) (1 diff)
-
post/alkane-3.data (modified) (1 diff)
-
testsuite-fragmentation-analyse-fragment-results.at (modified) (3 diffs)
Legend:
- Unmodified
- Added
- Removed
-
tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/OBC/alkane-3.data
rfba720 r4fc0ea 1 1 # ATOMDATA Id type x=3 u=3 F=3 2 2 # Box 20 0 0 0 20 0 0 0 20 3 1 C 5.89 6.513 5.89 0 0 0 6.79302 e-17 4.11253e-16 4.40629e-174 2 C 7.139 5.63 5.89 0 0 0 2.3133 e-16 5.5813e-16 7.0776e-165 3 H 5.89 7.142 5 0 0 0 -1.19566 e-16 2.93752e-16 -7.34381e-186 4 H 5.89 7.142 6.78 0 0 0 -1.1162 6e-15 9.69383e-16 4.70004e-167 5 H 7.139 5 5 0 0 0 5.1406 7e-16 1.29251e-15 -3.0844e-168 6 H 7.139 5 6.78 0 0 0 7.0133 4e-16 5.28754e-16 1.20438e-159 7 C 8.388 6.513 5.89 0 0 0 -1.1750 1e-15 6.46255e-16 4.84691e-1610 8 C 9.638 5.63 5.89 0 0 0 7.96803 e-16 4.99379e-16 4.70004e-1611 9 H 8.388 7.142 5 0 0 0 -1.37329 e-15 -3.52503e-16 1.58626e-1512 10 H 8.388 7.142 6.78 0 0 0 4.05745 e-16 5.5813e-16 1.08688e-1513 11 H 9.638 5 5 0 0 0 7.27037 e-16 -0 2.35002e-1614 12 H 9.638 5 6.78 0 0 0 -4.7000 4e-16 -2.35002e-16 5.80161e-1615 13 C 10.887 6.513 5.89 0 0 0 1.29251 e-15 -2.23252e-15 1.17501e-1616 14 C 12.136 5.63 5.89 0 0 0 -7.3438 1e-16 1.17501e-16 2.20314e-1717 15 H 10.887 7.142 5 0 0 0 1.21907 e-15 1.17501e-16 2.35002e-1618 16 H 10.887 7.142 6.78 0 0 0 5.4344 2e-16 -5.5813e-16 1.17501e-1619 17 H 12.136 5 5 0 0 0 -4.84691 e-16 2.35002e-16 7.05006e-1620 18 H 12.136 5 6.78 0 0 0 6.6094 3e-17 9.98758e-16 -2.93752e-1621 19 H 5 5.884 5.89 0 0 0 -2.0562 7e-16 1.70376e-15 5.5813e-1622 20 H 13.026 6.259 5.89 0 0 0 -2.93752 e-16 -4.77348e-16 5.14067e-173 1 C 5.89 6.513 5.89 0 0 0 6.793023856e-17 4.112533362e-16 4.406285745e-17 4 2 C 7.139 5.63 5.89 0 0 0 2.313300016e-16 5.581295277e-16 7.077596477e-16 5 3 H 5.89 7.142 5 0 0 0 -1.195663996e-16 2.93752383e-16 -7.343809574e-18 6 4 H 5.89 7.142 6.78 0 0 0 -1.116259055e-15 9.693828638e-16 4.700038128e-16 7 5 H 7.139 5 5 0 0 0 5.140666702e-16 1.292510485e-15 -3.084400021e-16 8 6 H 7.139 5 6.78 0 0 0 7.013338143e-16 5.287542894e-16 1.20438477e-15 9 7 C 8.388 6.513 5.89 0 0 0 -1.175009532e-15 6.462552425e-16 4.846914319e-16 10 8 C 9.638 5.63 5.89 0 0 0 7.968033388e-16 4.993790511e-16 4.700038128e-16 11 9 H 8.388 7.142 5 0 0 0 -1.37329239e-15 -3.525028596e-16 1.586262868e-15 12 10 H 8.388 7.142 6.78 0 0 0 4.05745479e-16 5.581295277e-16 1.086883817e-15 13 11 H 9.638 5 5 0 0 0 7.270371479e-16 -0 2.350019064e-16 14 12 H 9.638 5 6.78 0 0 0 -4.700038128e-16 -2.350019064e-16 5.801609564e-16 15 13 C 10.887 6.513 5.89 0 0 0 1.292510485e-15 -2.232518111e-15 1.175009532e-16 16 14 C 12.136 5.63 5.89 0 0 0 -7.343809574e-16 1.175009532e-16 2.203142872e-17 17 15 H 10.887 7.142 5 0 0 0 1.219072389e-15 1.175009532e-16 2.350019064e-16 18 16 H 10.887 7.142 6.78 0 0 0 5.434419085e-16 -5.581295277e-16 1.175009532e-16 19 17 H 12.136 5 5 0 0 0 -4.846914319e-16 2.350019064e-16 7.050057191e-16 20 18 H 12.136 5 6.78 0 0 0 6.609428617e-17 9.987581021e-16 -2.93752383e-16 21 19 H 5 5.884 5.89 0 0 0 -2.056266681e-16 1.703763821e-15 5.581295277e-16 22 20 H 13.026 6.259 5.89 0 0 0 -2.93752383e-16 -4.773476223e-16 5.140666702e-17 -
tests/regression/Fragmentation/AnalyseFragmentationResults/post/LongRange/PBC/alkane-3.data
rfba720 r4fc0ea 1 1 # ATOMDATA Id type x=3 u=3 F=3 2 2 # Box 20 0 0 0 20 0 0 0 20 3 1 C 5.89 6.513 5.89 0 0 0 6.46255 e-16 1.76251e-16 -1.76251e-164 2 C 7.139 5.63 5.89 0 0 0 -2.93752 e-16 -1.46876e-16 -1.76251e-165 3 H 5.89 7.142 5 0 0 0 8.81257 e-16 -5.87505e-17 1.17501e-166 4 H 5.89 7.142 6.78 0 0 0 -6.3156 8e-16 3.37815e-16 2.05627e-167 5 H 7.139 5 5 0 0 0 1.1750 1e-16 1.76251e-16 -4.11253e-168 6 H 7.139 5 6.78 0 0 0 -3.2312 8e-16 -0 3.23128e-169 7 C 8.388 6.513 5.89 0 0 0 -2.2472 1e-15 -1.17501e-16 -5.28754e-1610 8 C 9.638 5.63 5.89 0 0 0 1.90939 e-16 1.46876e-17 8.81257e-1711 9 H 8.388 7.142 5 0 0 0 -1.9975 2e-15 -5.87505e-16 -1.76251e-1612 10 H 8.388 7.142 6.78 0 0 0 -1.3218 9e-16 7.78444e-16 1.11626e-1513 11 H 9.638 5 5 0 0 0 2.3500 2e-16 -2.35002e-16 -1.76251e-1614 12 H 9.638 5 6.78 0 0 0 -4.4062 9e-17 -2.93752e-17 -8.81257e-1715 13 C 10.887 6.513 5.89 0 0 0 1.1750 1e-15 -2.93752e-17 -016 14 C 12.136 5.63 5.89 0 0 0 1.76251 e-16 -3.52503e-16 5.87505e-1717 15 H 10.887 7.142 5 0 0 0 1.27782 e-15 3.52503e-16 -2.93752e-1618 16 H 10.887 7.142 6.78 0 0 0 8.665 7e-16 2.93752e-16 2.35002e-1619 17 H 12.136 5 5 0 0 0 2.93752 e-17 -1.17501e-16 -020 18 H 12.136 5 6.78 0 0 0 -0 -1.46876 e-16 -021 19 H 5 5.884 5.89 0 0 0 1.1162 6e-15 2.05627e-16 -8.81257e-1722 20 H 13.026 6.259 5.89 0 0 0 8.81257 e-17 -1.46876e-16 1.90939e-163 1 C 5.89 6.513 5.89 0 0 0 6.462552425e-16 1.762514298e-16 -1.762514298e-16 4 2 C 7.139 5.63 5.89 0 0 0 -2.93752383e-16 -1.468761915e-16 -1.762514298e-16 5 3 H 5.89 7.142 5 0 0 0 8.812571489e-16 -5.875047659e-17 1.175009532e-16 6 4 H 5.89 7.142 6.78 0 0 0 -6.315676234e-16 3.378152404e-16 2.056266681e-16 7 5 H 7.139 5 5 0 0 0 1.175009532e-16 1.762514298e-16 -4.112533362e-16 8 6 H 7.139 5 6.78 0 0 0 -3.231276213e-16 -0 3.231276213e-16 9 7 C 8.388 6.513 5.89 0 0 0 -2.24720573e-15 -1.175009532e-16 -5.287542894e-16 10 8 C 9.638 5.63 5.89 0 0 0 1.909390489e-16 1.468761915e-17 8.812571489e-17 11 9 H 8.388 7.142 5 0 0 0 -1.997516204e-15 -5.875047659e-16 -1.762514298e-16 12 10 H 8.388 7.142 6.78 0 0 0 -1.321885723e-16 7.784438149e-16 1.116259055e-15 13 11 H 9.638 5 5 0 0 0 2.350019064e-16 -2.350019064e-16 -1.762514298e-16 14 12 H 9.638 5 6.78 0 0 0 -4.406285745e-17 -2.93752383e-17 -8.812571489e-17 15 13 C 10.887 6.513 5.89 0 0 0 1.175009532e-15 -2.93752383e-17 -0 16 14 C 12.136 5.63 5.89 0 0 0 1.762514298e-16 -3.525028596e-16 5.875047659e-17 17 15 H 10.887 7.142 5 0 0 0 1.277822866e-15 3.525028596e-16 -2.93752383e-16 18 16 H 10.887 7.142 6.78 0 0 0 8.665695298e-16 2.93752383e-16 2.350019064e-16 19 17 H 12.136 5 5 0 0 0 2.93752383e-17 -1.175009532e-16 -0 20 18 H 12.136 5 6.78 0 0 0 -0 -1.468761915e-16 -0 21 19 H 5 5.884 5.89 0 0 0 1.116259055e-15 2.056266681e-16 -8.812571489e-17 22 20 H 13.026 6.259 5.89 0 0 0 8.812571489e-17 -1.468761915e-16 1.909390489e-16 -
tests/regression/Fragmentation/AnalyseFragmentationResults/post/alkane-3.data
rfba720 r4fc0ea 1 1 # ATOMDATA Id type x=3 u=3 F=3 2 2 # Box 20 0 0 0 20 0 0 0 20 3 1 C 5.89 6.513 5.89 0 0 0 -0.0016143 4 -0.00490854 -1.10408e-134 2 C 7.139 5.63 5.89 0 0 0 -0.0029989 6 0.00787442 -1.511e-135 3 H 5.89 7.142 5 0 0 0 -0.00213528 -0.000289904 0.002510646 4 H 5.89 7.142 6.78 0 0 0 -0.00213528 -0.000289904 -0.002510647 5 H 7.139 5 5 0 0 0 0.00025499 1 -0.000726836 0.002798168 6 H 7.139 5 6.78 0 0 0 0.00025499 1 -0.000726836 -0.002798169 7 C 8.388 6.513 5.89 0 0 0 -0.00023436 7 -0.0118817 -1.6438e-1310 8 C 9.638 5.63 5.89 0 0 0 0.00023423 2 0.0115391 -1.55545e-1311 9 H 8.388 7.142 5 0 0 0 -5.9738 7e-05 0.000821868 0.0024264312 10 H 8.388 7.142 6.78 0 0 0 -5.9738 7e-05 0.000821868 -0.0024264313 11 H 9.638 5 5 0 0 0 5.9585 8e-05 -0.000650729 0.0025466814 12 H 9.638 5 6.78 0 0 0 5.9585 8e-05 -0.000650729 -0.0025466815 13 C 10.887 6.513 5.89 0 0 0 0.00299486 -0.00822198 -1.35631e-1316 14 C 12.136 5.63 5.89 0 0 0 0.001614 6 0.00459057 -1.39543e-1317 15 H 10.887 7.142 5 0 0 0 -0.00025431 0.000898036 0.0026778718 16 H 10.887 7.142 6.78 0 0 0 -0.00025431 0.000898036 -0.0026778719 17 H 12.136 5 5 0 0 0 0.00213567 0.000462277 0.0026326720 18 H 12.136 5 6.78 0 0 0 0.00213567 0.000462277 -0.0026326721 19 H 5 5.884 5.89 0 0 0 -0.000456201 0.00402573 -1.54302e-1522 20 H 13.026 6.259 5.89 0 0 0 0.00045834 -0.00404705 -6.30882e-163 1 C 5.89 6.513 5.89 0 0 0 -0.001614335517 -0.004908537834 -1.104075518e-13 4 2 C 7.139 5.63 5.89 0 0 0 -0.00299895819 0.007874422988 -1.511004279e-13 5 3 H 5.89 7.142 5 0 0 0 -0.002135283847 -0.0002899040313 0.002510643782 6 4 H 5.89 7.142 6.78 0 0 0 -0.002135283847 -0.0002899040313 -0.002510643782 7 5 H 7.139 5 5 0 0 0 0.000254990946 -0.0007268359553 0.002798158798 8 6 H 7.139 5 6.78 0 0 0 0.000254990946 -0.0007268359553 -0.002798158798 9 7 C 8.388 6.513 5.89 0 0 0 -0.000234366827 -0.01188168642 -1.643804331e-13 10 8 C 9.638 5.63 5.89 0 0 0 0.0002342315656 0.01153910899 -1.555454491e-13 11 9 H 8.388 7.142 5 0 0 0 -5.973867585e-05 0.0008218675571 0.002426428688 12 10 H 8.388 7.142 6.78 0 0 0 -5.973867584e-05 0.0008218675571 -0.002426428688 13 11 H 9.638 5 5 0 0 0 5.958576398e-05 -0.0006507293915 0.002546675089 14 12 H 9.638 5 6.78 0 0 0 5.958576397e-05 -0.0006507293915 -0.002546675089 15 13 C 10.887 6.513 5.89 0 0 0 0.002994864134 -0.008221979292 -1.356306109e-13 16 14 C 12.136 5.63 5.89 0 0 0 0.00161459652 0.004590569471 -1.395427146e-13 17 15 H 10.887 7.142 5 0 0 0 -0.000254310253 0.0008980356479 0.002677868119 18 16 H 10.887 7.142 6.78 0 0 0 -0.000254310253 0.0008980356479 -0.002677868119 19 17 H 12.136 5 5 0 0 0 0.002135670548 0.0004622770443 0.002632670144 20 18 H 12.136 5 6.78 0 0 0 0.002135670548 0.0004622770444 -0.002632670145 21 19 H 5 5.884 5.89 0 0 0 -0.0004562011253 0.004025729252 -1.543019769e-15 22 20 H 13.026 6.259 5.89 0 0 0 0.0004583404742 -0.004047048894 -6.30881986e-16 -
tests/regression/Fragmentation/AnalyseFragmentationResults/testsuite-fragmentation-analyse-fragment-results.at
rfba720 r4fc0ea 40 40 AT_SETUP([Fragmentation - Analyse short-range fragmentation results with forces]) 41 41 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces]) 42 AT_XFAIL_IF([/bin/true])43 42 44 43 file=BondFragmentShortRangeResults.dat … … 76 75 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with OBC and forces]) 77 76 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces longrange]) 78 AT_XFAIL_IF([/bin/true])79 77 80 78 file=BondFragmentLongRangeResults_OBC.dat … … 114 112 AT_SETUP([Fragmentation - Analyse long-range fragmentation results with PBC and forces]) 115 113 AT_KEYWORDS([fragmentation parse-fragment-results analyse-fragment-results forces longrange]) 116 AT_XFAIL_IF([/bin/true])117 114 118 115 file=BondFragmentLongRangeResults_PBC.dat
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