Changeset 8d56a6 for tests/integration/MolecularDynamics/post/ethane_initial_steps.data

Timestamp:

Jun 21, 2018, 8:31:25 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.6.1, ChemicalSpaceEvaluator

Children:

d83d64, f5ea10

Parents:

3e334e (diff), 4fc0ea (diff)
Note: this is a merge changeset, the changes displayed below correspond to the merge itself.
Use the (diff) links above to see all the changes relative to each parent.

Message:

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

File:

• tests/integration/MolecularDynamics/post/ethane_initial_steps.data (modified) (1 diff)

tests/integration/MolecularDynamics/post/ethane_initial_steps.data

@@ -10 +10 @@
 8       H       6.5145  5.18775 5       0       0       0       0       0       0       2       0       
 # ATOMDATA      Id      type    x=3     u=3     F=3     neighbors=2
-1       C       4.3755  5.44175 5       -3.57001e-05    2.50192e-05     -9.46131e-16    -0.00171518     0.00120202      -4.54564e-14    2       3       
-2       C       5.6245  4.55875 5       3.56454e-05     -3.17775e-05    -9.58856e-16    0.00171255      -0.00152672     -4.60677e-14    1       5       
-3       H       4.3755  6.07075 4.11    -0.000526198    -8.11914e-05    0.000654128     -0.00212163     -0.000327364    0.00263745      1       0       
-4       H       4.3755  6.07075 5.89    -0.000526198    -8.11914e-05    -0.000654128    -0.00212163     -0.000327364    -0.00263745     1       0       
-5       H       5.6245  3.92875 4.11    0.00052635      0.000124357     0.000684368     0.00212224      0.000501409     0.00275937      2       0       
-6       H       5.6245  3.92875 5.89    0.00052635      0.000124357     -0.000684368    0.00212224      0.000501409     -0.00275937     2       0       
-7       H       3.4855  4.81275 5       0.000127026     0.000826265     4.08702e-15     0.000512168     0.0033315       1.64788e-14     1       0       
-8       H       6.5145  5.18775 5       -0.000126677    -0.000832068    4.2714e-15      -0.000510763    -0.0033549      1.72223e-14     2       0       
+1       C       4.3755  5.44175 5       -3.57001469e-05 2.50192479e-05  -9.461310916e-16        -0.001715177858 0.001202024746  -4.545636187e-14        2       3       
+2       C       5.6245  4.55875 5       3.564538842e-05 -3.177753901e-05        -9.588556501e-16        0.001712547041  -0.001526720084 -4.606770055e-14        1       5       
+3       H       4.3755  6.07075 4.11    -0.0005261979678        -8.119135819e-05        0.000654128466  -0.002121630206 -0.0003273635562        0.002637445975  1       0       
+4       H       4.3755  6.07075 5.89    -0.0005261979678        -8.119135819e-05        -0.000654128466 -0.002121630206 -0.0003273635562        -0.002637445975 1       0       
+5       H       5.6245  3.92875 4.11    0.0005263500211 0.0001243574185 0.000684367619  0.002122243285  0.0005014091116 0.00275937024   2       0       
+6       H       5.6245  3.92875 5.89    0.0005263500211 0.0001243574185 -0.000684367619 0.002122243285  0.0005014091116 -0.00275937024  2       0       
+7       H       3.4855  4.81275 5       0.0001270257901 0.0008262654819 4.087023093e-15 0.0005121679859 0.003331502423  1.647884021e-14 1       0       
+8       H       6.5145  5.18775 5       -0.0001266774126        -0.000832068005 4.271404657e-15 -0.0005107633276        -0.003354898196 1.722226667e-14 2       0