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update unit test files to implementation changes

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This commit is contained in:
Axel Kohlmeyer
2022-04-22 12:08:23 -04:00
parent b4e2e2ec34
commit c0d0c84f7d
6 changed files with 9 additions and 6 deletions
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3
unittest/force-styles/tests/angle-cosine.yaml
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@ -16,7 +16,8 @@ angle_coeff: ! |
3 50.0 3 50.0
4 100.0 4 100.0
equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793 equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793
extract: ! "" extract: ! |
k 1
natoms: 29 natoms: 29
init_energy: 1347.8670856939623 init_energy: 1347.8670856939623
init_stress: ! |2- init_stress: ! |2-

4
unittest/force-styles/tests/angle-harmonic.yaml
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@ -16,7 +16,9 @@ angle_coeff: ! |
3 50.0 120.0 3 50.0 120.0
4 100.0 108.5 4 100.0 108.5
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476 equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
extract: ! "" extract: ! |
k 1
theta0 1
natoms: 29 natoms: 29
init_energy: 41.53081789649104 init_energy: 41.53081789649104
init_stress: ! |2- init_stress: ! |2-

2
unittest/force-styles/tests/bond-fene.yaml
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@ -18,7 +18,7 @@ bond_coeff: ! |
5 450 2 0.018 1 5 450 2 0.018 1
equilibrium: 5 1.455 1.067 1.261 1.164 0.97 equilibrium: 5 1.455 1.067 1.261 1.164 0.97
extract: ! | extract: ! |
kappa 1 k 1
r0 1 r0 1
natoms: 29 natoms: 29
init_energy: 7104.900486467235 init_energy: 7104.900486467235

2
unittest/force-styles/tests/bond-fene_nm.yaml
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@ -18,7 +18,7 @@ bond_coeff: ! |
5 450 2 0.018 1 12 6 5 450 2 0.018 1 12 6
equilibrium: 5 1.455 1.067 1.261 1.164 0.97 equilibrium: 5 1.455 1.067 1.261 1.164 0.97
extract: ! | extract: ! |
kappa 1 k 1
r0 1 r0 1
natoms: 29 natoms: 29
init_energy: 7104.538647187164 init_energy: 7104.538647187164

2
unittest/force-styles/tests/bond-gromos.yaml
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@ -18,7 +18,7 @@ bond_coeff: ! |
5 450.0 1.0 5 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1 equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! | extract: ! |
kappa 1 k 1
r0 1 r0 1
natoms: 29 natoms: 29
init_energy: 33.70930417641326 init_energy: 33.70930417641326

2
unittest/force-styles/tests/bond-harmonic.yaml
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@ -18,7 +18,7 @@ bond_coeff: ! |
5 450.0 1.0 5 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1 equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! | extract: ! |
kappa 1 k 1
r0 1 r0 1
natoms: 29 natoms: 29
init_energy: 4.789374024601252 init_energy: 4.789374024601252