Changeset c98620 for tests/regression/Potential/FitCompoundPotential

Timestamp:

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

Author:

Frederik Heber <frederik.heber@…>

Branches:

Candidate_v1.7.0, stable

Children:

9b0dcd

Parents:

698185

git-author:

Frederik Heber <frederik.heber@…> (05/19/21 11:00:24)

git-committer:

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

Message:

FIX: StreamFactory did not set BindingModel.

• we streamed into a default potential instance but this does not set the BindingModel. Now, we use the particle types from that deseralized instance and instantiate a new potential that then also generates the BindingModel.
• added output operator to BindingModel.
• TEST: This fixes the fit-compound-potential regression test case.

Location:

tests/regression/Potential/FitCompoundPotential

Files:

• pre/water.potentials (modified) (1 diff)
• testsuite-potential-fit-compound-potential.at (modified) (1 diff)

tests/regression/Potential/FitCompoundPotential/pre/water.potentials

@@ -1 @@
-constant:       energy_offset=0.1;
-harmonic_angle: particle_type1=1,       particle_type2=8,       particle_type3=1,       spring_constant=1,      equilibrium_distance=0.1;
-harmonic_bond:  particle_type1=1,       particle_type2=8,       spring_constant=1,      equilibrium_distance=1;
-lennardjones:   particle_type1=1,       particle_type2=1,       epsilon=1e-05,  sigma=8.2;
-lennardjones:   particle_type1=1,       particle_type2=8,       epsilon=1e-05,  sigma=8.2;
-lennardjones:   particle_type1=8,       particle_type2=1,       epsilon=1e-05,  sigma=8.2;
-morse:  particle_type1=1,       particle_type2=8,       spring_constant=1,      equilibrium_distance=1, dissociation_energy=0.1;
-tersoff:        particle_type1=1,       particle_type2=8,       A=3000, B=300,  lambda=5,       mu=3,   beta=2, n=1,    c=0.01, d=1,    h=0.01;
+constant:       energy_offset=-75.8415;
+harmonic_angle: particle_type1=1,       particle_type2=8,       particle_type3=1,       spring_constant=0.742411,       equilibrium_distance=-0.300325;
+harmonic_bond:  particle_type1=1,       particle_type2=8,       spring_constant=0.0372108,      equilibrium_distance=1.33548;

tests/regression/Potential/FitCompoundPotential/testsuite-potential-fit-compound-potential.at

@@ -36 +36 @@
         --fit-compound-potential \
                 --fragment-charges 1 8 1 \
-                --set-threshold 5e-6 \
+                --take-best-of 3 \
         --save-potentials water.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 that L_2 error
+AT_CHECK([grep "Best parameters with L2 error" stdout | awk '{if ($8 > 0.34) 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_CHECK([grep "harmonic_angle:.*particle_type1=1,.*particle_type2=8,.*particle_type3=1,.*spring_constant=0.7.*,.*equilibrium_distance=-0.3.*" water.potentials], 0, [ignore], [ignore])
 
 AT_CLEANUP