Changeset bef5b3

Timestamp:

Aug 2, 2017, 9:42:40 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_with_BondGraph_continued

Children:

93fd2a6

Parents:

5f18f1

git-author:

Frederik Heber <frederik.heber@…> (08/02/17 21:42:27)

git-committer:

Frederik Heber <frederik.heber@…> (08/02/17 21:42:40)

Message:

tempcommit: TESTFIX: Modifying regression tests ForceAnnealing to current implementation state.

• step width has changed?

Location:

tests/regression/Molecules/ForceAnnealing

Files:

• post/test.conf (modified) (1 diff)
• testsuite-molecules-force-annealing.at (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     9.810950159     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
+Ion_Type1_1     9.782085945     2.645886050     2.645886050     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 0
+Ion_Type1_2     9.782085945     2.645886050     4.425886024     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 1
+Ion_Type1_3     10.672039608    3.904536878     3.535886037     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 2
+Ion_Type1_4     8.532785963     4.787886018     2.645886050     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 3
+Ion_Type1_5     8.532785963     4.787886018     4.425886024     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 4
+Ion_Type1_6     6.393632318     3.904536877     3.535886037     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 5
+Ion_Type1_7     7.283585982     2.645886050     2.645886050     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 6
+Ion_Type1_8     7.283585982     2.645886050     4.425886024     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 7
+Ion_Type2_1     9.782085945     3.275186040     3.535886037     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 8
+Ion_Type2_2     8.532785963     4.158586027     3.535886037     0       1.000000e-01    0.000000e+00    0.000000e+00     # molecule nr 9
+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     9.784972366     2.642999629     2.645886050     0 # molecule nr 0
+Ion_Type1_2     9.784972366     2.642999629     4.425886024     0 # molecule nr 1
+Ion_Type1_3     10.674926029    3.901650457     3.535886037     0 # molecule nr 2
+Ion_Type1_4     8.535672384     4.784999597     2.645886050     0 # molecule nr 3
+Ion_Type1_5     8.535672384     4.784999597     4.425886024     0 # molecule nr 4
+Ion_Type1_6     6.391226967     3.906942228     3.535886037     0 # molecule nr 5
+Ion_Type1_7     7.281180631     2.648291401     2.645886050     0 # molecule nr 6
+Ion_Type1_8     7.281180631     2.648291401     4.425886024     0 # molecule nr 7
+Ion_Type2_1     9.779680594     3.277591391     3.535886037     0 # molecule nr 8
+Ion_Type2_2     8.530380612     4.160991378     3.535886037     0 # molecule nr 9
+Ion_Type2_3     7.281180631     3.277591391     3.535886037     0 # molecule nr 10

tests/regression/Molecules/ForceAnnealing/testsuite-molecules-force-annealing.at

@@ -25 +25 @@
 AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/pre/test.forces .], 0)
 AT_CHECK([chmod u+w $file], 0)
-AT_CHECK([../../molecuilder -i $file --select-all-atoms --force-annealing --forces-file test.forces --steps 1], 0, [stdout], [stderr])
+AT_CHECK([../../molecuilder -i $file -I --select-all-atoms --force-annealing --forces-file test.forces --steps 1], 0, [stdout], [stderr])
 AT_CHECK([diff $file ${abs_top_srcdir}/tests/regression/Molecules/ForceAnnealing/post/test.conf], 0, [ignore], [ignore])