Changeset 44441a

Timestamp:

Jul 20, 2017, 9:38:38 AM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

1050ac

Parents:

70d034

git-author:

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

git-committer:

Frederik Heber <frederik.heber@…> (07/20/17 09:38:38)

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

@@ -71 +71 @@
 Ion_Type2       3       6       1.0     3       3       12.01100000000  Carbon  C
 #Ion_TypeNr._Nr.R[0]    R[1]    R[2]    MoveType (0 MoveIon, 1 FixedIon)
-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     9.810950159     2.617021836     2.645886050     0 # molecule nr 0
+Ion_Type1_2     9.810950159     2.617021836     4.425886024     0 # molecule nr 1
+Ion_Type1_3     10.700903822    3.875672664     3.535886037     0 # molecule nr 2
+Ion_Type1_4     8.561650177     4.759021804     2.645886050     0 # molecule nr 3
+Ion_Type1_5     8.561650177     4.759021804     4.425886024     0 # molecule nr 4
+Ion_Type1_6     6.369578807     3.928590388     3.535886037     0 # molecule nr 5
+Ion_Type1_7     7.259532471     2.669939561     2.645886050     0 # molecule nr 6
+Ion_Type1_8     7.259532471     2.669939561     4.425886024     0 # molecule nr 7
+Ion_Type2_1     9.758032434     3.299239551     3.535886037     0 # molecule nr 8
+Ion_Type2_2     8.508732452     4.182639538     3.535886037     0 # molecule nr 9
+Ion_Type2_3     7.259532471     3.299239551     3.535886037     0 # 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.