Changeset c98620 for tests/regression/Potential/FitCompoundPotential/pre

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.

File:

• tests/regression/Potential/FitCompoundPotential/pre/water.potentials (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;