Merge remote-tracking branch 'github/develop' into collected-small-changes

unittest/force-styles/tests/angle-charmm.yaml

@@ -15,7 +15,9 @@ angle_coeff: ! |
   3  40.0 120.0  35.0 2.410
   4  33.0 108.5  30.0 2.163
 equilibrium: 4 1.9216075064457567 1.9425514574696887 2.0943951023931953 1.8936822384138476
-extract: ! ""
+extract: ! |
+  k 1
+  theta0 1
 natoms: 29
 init_energy: 85.42486388459771
 init_stress: ! |2-

unittest/force-styles/tests/angle-class2.yaml

@@ -23,7 +23,11 @@ angle_coeff: ! |
   3  ba  10.0 10.0 1.5 1.5
   4  ba   0.0 20.0 1.5 1.5
 equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
-extract: ! ""
+extract: ! |
+  k2 1
+  k3 1
+  k4 1
+  theta0 1
 natoms: 29
 init_energy: 46.44089683774903
 init_stress: ! |2-

unittest/force-styles/tests/angle-cosine_periodic.yaml

@@ -15,7 +15,10 @@ angle_coeff: ! |
   3  50.0 -1 3
   4 100.0 -1 4
 equilibrium: 4 3.141592653589793 3.141592653589793 2.0943951023931957 2.356194490192345
-extract: ! ""
+extract: ! |
+  k 1
+  b 1
+  multiplicity 1
 natoms: 29
 init_energy: 1178.5476942873006
 init_stress: ! |2-

unittest/force-styles/tests/angle-cosine_squared_restricted.yaml

@@ -17,7 +17,9 @@ angle_coeff: ! |
   3  50.0 120.0
   4 100.0 108.5
 equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
-extract: ! ""
+extract: ! |
+  k 1
+  theta0 1
 natoms: 29
 init_energy: 43.16721849625078
 init_stress: ! |2-

unittest/force-styles/tests/angle-dipole.yaml

@@ -20,7 +20,9 @@ angle_coeff: ! |
   3  50.0 120.0
   4 100.0 108.5
 equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
-extract: ! ""
+extract: ! |
+  k 1
+  gamma0 1
 natoms: 29
 init_energy: 1003.6681304854917
 init_stress: ! |2-

unittest/force-styles/tests/angle-fourier.yaml

@@ -16,7 +16,11 @@ angle_coeff: ! |
   3  50.0 0.0 0.0 1.0
   4 100.0 0.3 0.3 0.3
 equilibrium: 4 3.141592653589793 1.5707963267948966 1.5707963267948966 1.8234765819369754
-extract: ! ""
+extract: ! |
+  k 1
+  C0 1
+  C1 1
+  C2 1
 natoms: 29
 init_energy: 400.84036632010225
 init_stress: ! |-

unittest/force-styles/tests/angle-fourier_simple.yaml

@@ -16,7 +16,10 @@ angle_coeff: ! |
   3  50.0  1.0 3.0
   4 100.0 -0.5 1.5
 equilibrium: 4 3.141592653589793 1.5707963267948966 1.0471975511965976 2.0943951023931953
-extract: ! ""
+extract: ! |
+  k 1
+  C 1
+  N 1
 natoms: 29
 init_energy: 2474.0748013590646
 init_stress: ! |-

unittest/force-styles/tests/angle-mm3.yaml

@@ -16,7 +16,9 @@ angle_coeff: ! |
   3  50.0 120.0
   4 100.0 108.5
 equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
-extract: ! ""
+extract: ! |
+  k2 1
+  theta0 1
 natoms: 29
 init_energy: 44.72461548562619
 init_stress: ! |2-

unittest/force-styles/tests/angle-quartic.yaml

@@ -16,7 +16,11 @@ angle_coeff: ! |
   3 120.0  50.0  -9.5 -1.5
   4 108.5 100.0   5.0 -2.0
 equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
-extract: ! ""
+extract: ! |
+  k2 1
+  k3 1
+  k4 1
+  theta0 1
 natoms: 29
 init_energy: 41.0458477552901
 init_stress: ! |2-

unittest/force-styles/tests/angle-spica.yaml

@@ -20,7 +20,9 @@ angle_coeff: ! |
   3  40.0 120.0
   4  33.0 108.5
 equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474
-extract: ! ""
+extract: ! |
+  k 1
+  theta0 1
 natoms: 29
 init_energy: 38.36438529349082
 init_stress: ! |2-

unittest/force-styles/tests/bond-fene_expand.yaml

@@ -17,7 +17,12 @@ bond_coeff: ! |
   4 650 2.4 0.015 1.2 0.15
   5 450 2   0.018 1   0.09
 equilibrium: 5 1.5550000000000002 1.117 1.321 1.3139999999999998 1.06
-extract: ! ""
+extract: ! |
+  k 1
+  r0 1
+  epsilon 1
+  sigma 1
+  shift 1
 natoms: 29
 init_energy: 5926.020859124294
 init_stress: ! |-

unittest/force-styles/tests/bond-mm3.yaml

@@ -17,7 +17,9 @@ bond_coeff: ! |
   4 650.0 1.2
   5 450.0 1.0
 equilibrium: 5 1.5 1.1 1.3 1.2 1
-extract: ! ""
+extract: ! |
+  k2 1
+  r0 1
 natoms: 29
 init_energy: 4.247265008273143
 init_stress: ! |-