adjust test to skip no OV/rCSU contacts

marrink-lab · Oct 17, 2023 · cae03e9 · cae03e9
1 parent 71a8d2e
commit cae03e9
Showing 1 changed file with 18 additions and 6 deletions.
diff --git a/vermouth/tests/rcsu/test_read_go_map.py b/vermouth/tests/rcsu/test_read_go_map.py
@@ -27,20 +27,32 @@
          R      1     1  LYS A    1        2  VAL A    2       3.8094     1 1 1 1    11     369    0
 
          R      6     1  LYS A    1       40  THR A   40       5.4657     1 1 1 1   222     238    0
-         R     13     2  VAL A    2       37  ASN A   37       7.9443     0 1 0 0   -75      75    0
-         R     15     2  VAL A    2       39  ASN A   39       4.2809     1 1 1 0   -13     121    0
+         R     13     2  VAL A    2       37  ASN A   37       7.9443     0 1 0 1   -75      75    0
+         R     15     2  VAL A    2       39  ASN A   39       4.2809     0 1 1 1   -13     121    0
          """,
          [(1, "A", 2, "A"), (1, "A", 40, "A"), (2, "A", 37, "A"), (2, "A", 39, "A")]
         ),
+        # two sets of contacts same chain but skip two non-OV/rCSU
+        ("""
+         ID    I1  AA  C I(PDB)     I2  AA  C I(PDB)        DCA       CMs    rCSU   Count Model
+         ============================================================================================
+         R      1     1  LYS A    1        2  VAL A    2       3.8094     1 1 1 1    11     369    0
+
+         R      6     1  LYS A    1       40  THR A   40       5.4657     0 1 1 0   222     238    0
+         R     13     2  VAL A    2       37  ASN A   37       7.9443     0 1 0 0   -75      75    0
+         R     15     2  VAL A    2       39  ASN A   39       4.2809     0 1 1 1   -13     121    0
+         """,
+         [(1, "A", 2, "A"), (2, "A", 39, "A")]
+        ),
         # two sets of contacts different chains
-        (("""
+        ("""
          ID    I1  AA  C I(PDB)     I2  AA  C I(PDB)        DCA       CMs    rCSU   Count Model
          ============================================================================================
          R      1     1  LYS A    1        2  VAL B    2       3.8094     1 1 1 1    11     369    0
          R      6     1  LYS A    1       40  THR B   40       5.4657     1 1 1 1   222     238    0
-         R     13     2  VAL C    2       37  ASN D   37       7.9443     0 1 0 0   -75      75    0
-         R     15     2  VAL C    2       39  ASN D   39       4.2809     1 1 1 0   -13     121    0
-         """),
+         R     13     2  VAL C    2       37  ASN D   37       7.9443     0 1 0 1   -75      75    0
+         R     15     2  VAL C    2       39  ASN D   39       4.2809     0 1 1 1   -13     121    0
+         """,
          [(1, "A", 2, "B"), (1, "A", 40, "B"), (2, "C", 37, "D"), (2, "C", 39, "D")]
         )))
 def test_go_map(tmp_path, lines, contacts):