Changeset 8ab061f

Timestamp:

Jul 5, 2017, 7:43:01 PM (8 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

ForceAnnealing_oldresults, IndependentFragmentGrids_IntegrationTest

Children:

84f449, e1e108

Parents:

8efcf4

git-author:

Frederik Heber <frederik.heber@…> (05/30/17 19:19:59)

git-committer:

Frederik Heber <frederik.heber@…> (07/05/17 19:43:01)

Message:

ManyWaysToTranslateAtom: Added stretch-bond test.

File:

• tests/Examples/ManyWaysTranslateAtom/testsuite-examples-many-ways-translate-atom.at (modified) (1 diff)

tests/Examples/ManyWaysTranslateAtom/testsuite-examples-many-ways-translate-atom.at

@@ -44 +44 @@
 AT_CHECK([diff -I".*olecuilder.*" water_randomperturbation.xyz ${abs_top_srcdir}/tests/Examples/ManyWaysTranslateAtom/post/water_translated.xyz], 0)
 
-## 5. use stretch-bond and change-bond-angle (twice, old 0.910914 A, old angle 104.449 def)
-#AT_CHECK([../../molecuilder --input water_stretchbond_stage1.pdb -o pdb --load water.xyz -I --select-atom-by-id 2 1 --stretch-bond 1.80825], 0, [ignore], [ignore])
-#AT_CHECK([../../molecuilder --input water_stretchbond.xyz -o xyz --load water_stretchbond_stage1.pdb --select-atom-by-id 2 0 --stretch-bond 0.624311 --select-all-atoms --change-bond-angle 45.3788], 0, [ignore], [ignore])
-#AT_CHECK([diff -I".*olecuilder.*" water_stretchbond.xyz ${abs_top_srcdir}/tests/Examples/ManyWaysTranslateAtom/post/water_translated.xyz], 0)
+# 5. use stretch-bond and change-bond-angle (twice, old 0.910914 A, old angle 104.449 def)
+# we need to use tremolo format as pdb does not have enough output precision
+AT_CHECK([../../molecuilder --input water_stretchbond_stage1.data -o tremolo --set-tremolo-atomdata "Id type x=3 neighbors=4" --load water.xyz -I --select-atom-by-id 2 0 --stretch-bond 0.624310820025], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder --input water_stretchbond.pdb -o pdb --load water_stretchbond_stage1.data --select-atom-by-id 2 1 --stretch-bond 1.80824887668 --select-all-atoms --change-bond-angle 45.3788358886 --select-all-molecules --rotate-around-self 70.008595817 --axis "0,1,0" --add-empty-boundary "4.28,5,4.628"], 0, [ignore], [ignore])
+# we need to strip down to three digits of output precision, hence extra pdb to xyz step
+AT_CHECK([../../molecuilder --input water_stretchbond.pdb -o xyz], 0, [ignore], [ignore])
+AT_CHECK([diff -I".*olecuilder.*" water_stretchbond.xyz ${abs_top_srcdir}/tests/Examples/ManyWaysTranslateAtom/post/water_translated.xyz], 0)
 
 # 6. use fill-volume