extract() implementation for dihedral class2

2025-04-07 11:35:20 +02:00
parent e93709d34e
commit 2b38b6d1c0
4 changed files with 40 additions and 16 deletions
--- a/unittest/force-styles/tests/dihedral-class2.yaml
+++ b/unittest/force-styles/tests/dihedral-class2.yaml
@ -17,7 +17,13 @@ dihedral_coeff: ! |
  *  at   75 42 31 75 42 31 120 50
  *  aat  75 120 160
  *  bb13 75 1.4 1.4
-extract: ! ""
+extract: ! |
+  k1 1
+  k2 1
+  k3 1
+  phi1 1
+  phi2 1
+  phi3 1
 natoms: 29
 init_energy: 3355.0074717375933
 init_stress: ! |2-