extract() implementation for dihedral charmm and charmmfsw

2025-04-07 09:24:44 +02:00
parent 55964c1233
commit e956e5ccda
7 changed files with 40 additions and 2 deletions
--- a/unittest/force-styles/tests/dihedral-charmm.yaml
+++ b/unittest/force-styles/tests/dihedral-charmm.yaml
@ -19,7 +19,10 @@ dihedral_coeff: ! |
  3  56.0 0 110 0.0
  4  23.0 1 180 0.5
  5  19.0 3  90 1.0
-extract: ! ""
+extract: ! |
+  k 1
+  n 1
+  d 1
 natoms: 29
 init_energy: 1317.959844120986
 init_stress: ! |2-
--- a/unittest/force-styles/tests/dihedral-charmmfsw.yaml
+++ b/unittest/force-styles/tests/dihedral-charmmfsw.yaml
@ -19,7 +19,10 @@ dihedral_coeff: ! |
  3  56.0 0 110 0.0
  4  23.0 1 180 0.5
  5  19.0 3  90 1.0
-extract: ! ""
+extract: ! |
+  k 1
+  n 1
+  d 1
 natoms: 29
 init_energy: 1317.959844120986
 init_stress: ! |2-