Changeset 41de6e

Timestamp:

Apr 10, 2018, 6:43:12 AM (7 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

AutomationFragmentation_failures, Candidate_v1.6.1, ChemicalSpaceEvaluator, Enhanced_StructuralOptimization_continued, Exclude_Hydrogens_annealWithBondGraph, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_contraction-expansion, Gui_displays_atomic_force_velocity, PythonUI_with_named_parameters, StoppableMakroAction, TremoloParser_IncreasedPrecision

Children:

075357

Parents:

9bb8c8

git-author:

Frederik Heber <frederik.heber@…> (06/24/17 12:13:13)

git-committer:

Frederik Heber <frederik.heber@…> (04/10/18 06:43:12)

Message:

TESTFIX: ForceAnnealing regression test used zero force.

• all atoms received the same force component which was then removed by the force correction for the center of gravity of the molecule. Classical.

Location:

tests/regression/Molecules/ForceAnnealing

Files:

• post/test.conf (modified) (1 diff)
• pre/test.forces (modified) (1 diff)

tests/regression/Molecules/ForceAnnealing/post/test.conf

@@ -83 +83 @@
 Ion_Type2_3     7.283585982     3.275186040     3.535886037     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 10
 
-Ion_Type1_1     9.782085945     2.645886050     2.645886050     0 # molecule nr 0
-Ion_Type1_2     9.782085945     2.645886050     4.425886024     0 # molecule nr 1
-Ion_Type1_3     10.672039608    3.904536878     3.535886037     0 # molecule nr 2
-Ion_Type1_4     8.532785963     4.787886018     2.645886050     0 # molecule nr 3
-Ion_Type1_5     8.532785963     4.787886018     4.425886024     0 # molecule nr 4
-Ion_Type1_6     6.393632318     3.904536877     3.535886037     0 # molecule nr 5
-Ion_Type1_7     7.283585982     2.645886050     2.645886050     0 # molecule nr 6
-Ion_Type1_8     7.283585982     2.645886050     4.425886024     0 # molecule nr 7
-Ion_Type2_1     9.782085945     3.275186040     3.535886037     0 # molecule nr 8
-Ion_Type2_2     8.532785963     4.158586027     3.535886037     0 # molecule nr 9
-Ion_Type2_3     7.283585982     3.275186040     3.535886037     0 # molecule nr 10
+Ion_Type1_1     9.784972366     2.642999629     2.645886050     0       2.886421e-03    -2.886421e-03   0.000000e+00     # molecule nr 0
+Ion_Type1_2     9.784972366     2.642999629     4.425886024     0       2.886421e-03    -2.886421e-03   0.000000e+00     # molecule nr 1
+Ion_Type1_3     10.674926029    3.901650457     3.535886037     0       2.886421e-03    -2.886421e-03   0.000000e+00     # molecule nr 2
+Ion_Type1_4     8.535672384     4.784999597     2.645886050     0       2.886421e-03    -2.886421e-03   0.000000e+00     # molecule nr 3
+Ion_Type1_5     8.535672384     4.784999597     4.425886024     0       2.886421e-03    -2.886421e-03   0.000000e+00     # molecule nr 4
+Ion_Type1_6     6.391226967     3.906942228     3.535886037     0       -2.405351e-03   2.405351e-03    0.000000e+00     # molecule nr 5
+Ion_Type1_7     7.281180631     2.648291401     2.645886050     0       -2.405351e-03   2.405351e-03    0.000000e+00     # molecule nr 6
+Ion_Type1_8     7.281180631     2.648291401     4.425886024     0       -2.405351e-03   2.405351e-03    0.000000e+00     # molecule nr 7
+Ion_Type2_1     9.779680594     3.277591391     3.535886037     0       -2.405351e-03   2.405351e-03    0.000000e+00     # molecule nr 8
+Ion_Type2_2     8.530380612     4.160991378     3.535886037     0       -2.405351e-03   2.405351e-03    0.000000e+00     # molecule nr 9
+Ion_Type2_3     7.281180631     3.277591391     3.535886037     0       -2.405351e-03   2.405351e-03    0.000000e+00     # molecule nr 10

tests/regression/Molecules/ForceAnnealing/pre/test.forces

@@ -1 +1 @@
 #atom   x       y       z
-1       0.1     0.1     0.
-2       0.1     0.1     0.
-3       0.1     0.1     0.
-4       0.1     0.1     0.
-5       0.1     0.1     0.
-6       0.1     0.1     0.
-7       0.1     0.1     0.
-8       0.1     0.1     0.
-9       0.1     0.1     0.
-10      0.1     0.1     0.
-11      0.1     0.1     0.
+1       0.1     0.      0.
+2       0.1     0.      0.
+3       0.1     0.      0.
+4       0.1     0.      0.
+5       0.1     0.      0.
+6       0.      0.1     0.
+7       0.      0.1     0.
+8       0.      0.1     0.
+9       0.      0.1     0.
+10      0.      0.1     0.
+11      0.      0.1     0.