Changeset 15fc6a

Timestamp:

May 19, 2021, 7:06:29 PM (4 years ago)

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

55c494

Parents:

c4afdf3

git-author:

Frederik Heber <frederik.heber@…> (05/14/21 22:00:46)

git-committer:

Frederik Heber <frederik.heber@…> (05/19/21 19:06:29)

Message:

TEST: Added tersoff fit-potential test.

File:

• tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at (modified) (1 diff)

tests/regression/Potential/FitPotential/testsuite-potential-fit-potential.at

@@ -188 +188 @@
 
 AT_CLEANUP
+
+AT_SETUP([Potential - Fit tersoff potential to water])
+AT_KEYWORDS([potential parse-homologies fit-potential tersoff])
+AT_XFAIL_IF([/bin/true])
+AT_SKIP_IF([../../molecuilder --help fit-potential; if test $? -eq 5; then /bin/true; else /bin/false; fi])
+# homology files probably originate from Labspace/PotentialFitting/WaterAngle
+# recreate homology file: PYTHONPATH=... /usr/bin/python .../tests/regression/Potential/FitPotential/pre/measurement_function.py length_common.pdb 2 0 0 5 4 127.0.0.1 2050 6-311G* 1 2. 10 .../share/molecuilder/data/bondtables/bondtable.dat
+
+file=length_homology.dat
+AT_CHECK([/bin/cp -f ${abs_top_srcdir}/tests/regression/Potential/FitPotential/pre/$file $file], 0)
+AT_CHECK([chmod u+w $file], 0, [ignore], [ignore])
+AT_CHECK([../../molecuilder \
+        --parse-homologies $file \
+        --set-random-number-engine "lagged_fibonacci607" \
+                --random-number-engine-parameters "seed=1;" \
+        --set-random-number-distribution "uniform_real" \
+                --random-number-distribution-parameters "min=0;max=1;" \
+        --fit-potential \
+                --potential-type "tersoff" \
+                --potential-charges 8 1 \
+                --fragment-charges 1 8 1 \
+                --set-threshold 5e-6 \
+        --save-potentials tersoff.potentials], 0, [stdout], [ignore])
+# check that L_2 error is below 1e-6
+#AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 5e-6) exit 1}'], 0, [ignore], [ignore])
+# check parameters to printed precision
+#AT_CHECK([grep "morse:.*particle_type1=8,.*particle_type2=1,.*spring_constant=1.3.*,.*equilibrium_distance=1.7.*,.*dissociation_energy=0.19.*;" length.potentials], 0, [ignore], [ignore])
+
+AT_CLEANUP
+