From 7302719878c55898afc23b75628e9e2716b5efd6 Mon Sep 17 00:00:00 2001
From: Egor Marin <marinegor@fastmail.com>
Date: Thu, 25 Jul 2024 03:36:39 +0300
Subject: [PATCH] Fix missing fstring on error message (#4638)

* Fix missing fstring on error message
* Add test for raised exception text in DSSP
---
 package/MDAnalysis/analysis/dssp/dssp.py          |   2 +-
 testsuite/MDAnalysisTests/analysis/test_dssp.py   |  12 ++++++++++++
 .../data/dssp/wrong_hydrogens.pdb.gz              | Bin 0 -> 663 bytes
 3 files changed, 13 insertions(+), 1 deletion(-)
 create mode 100755 testsuite/MDAnalysisTests/data/dssp/wrong_hydrogens.pdb.gz

diff --git a/package/MDAnalysis/analysis/dssp/dssp.py b/package/MDAnalysis/analysis/dssp/dssp.py
index 7d515926f2..d2eccf0947 100644
--- a/package/MDAnalysis/analysis/dssp/dssp.py
+++ b/package/MDAnalysis/analysis/dssp/dssp.py
@@ -319,7 +319,7 @@ def __init__(
                 ):
                     raise ValueError(
                         (
-                            "Residue {calpha.residue} contains wrong number of hydrogens: "
+                            f"Residue {calpha.residue} contains wrong number of hydrogens: "
                             "exactly 1 hydrogen is expected for non-PRO residues, and "
                             "zero hydrogens for PRO residues."
                         )
diff --git a/testsuite/MDAnalysisTests/analysis/test_dssp.py b/testsuite/MDAnalysisTests/analysis/test_dssp.py
index a28dd458b5..403743d972 100644
--- a/testsuite/MDAnalysisTests/analysis/test_dssp.py
+++ b/testsuite/MDAnalysisTests/analysis/test_dssp.py
@@ -66,3 +66,15 @@ def test_trajectory_with_uneven_number_of_atoms_fails(pdb_filename):
     u = mda.Universe(pdb_filename)
     with pytest.raises(ValueError):
         DSSP(u, guess_hydrogens=True).run()
+
+
+@pytest.mark.parametrize(
+    "pdb_filename", glob.glob(f"{DSSP_FOLDER}/wrong_hydrogens.pdb.gz")
+)
+def test_exception_raises_with_atom_index(pdb_filename):
+    u = mda.Universe(pdb_filename)
+    with pytest.raises(
+        ValueError,
+        match="Residue <Residue SER, 298> contains*",
+    ):
+        DSSP(u, guess_hydrogens=False).run()
diff --git a/testsuite/MDAnalysisTests/data/dssp/wrong_hydrogens.pdb.gz b/testsuite/MDAnalysisTests/data/dssp/wrong_hydrogens.pdb.gz
new file mode 100755
index 0000000000000000000000000000000000000000..be50c953c87fd2dd47ab3f95da21101f7e5e8dee
GIT binary patch
literal 663
zcmV;I0%-joiwFooE}>=s19x(7Zf7oVWMTk~mP>NmFbszGJq1sI;hW&naXi*0cBl2K
z_diGh0#P|3*-#6~o{>KNc>I7aujhv`CZ>eOJm}ZY<7O_#*J9d{ETFS=LjjlR>JdC&
z9auWsc0P~CkIRXx#vG3kN6$sUCBFI!F0F9KKODdEdYR!;Q<tDNbp=XY;jSId5q*lQ
zo^csMQ<nkDjyg~Dw-M(d1yPq!a)--cdv$^6Z*GD^4lYK)60U6JE;7zfa8}ioBBemT
zgG(g#J_Z{AqvlQ<B`<T=2b<~d`xq<*Sq0~dR5sZi96f(baluQlIY?#K>iS^G71!H{
zql$WI<6uRdk2~tv6%$+rThtY*E-Z1KI)3K*XDkI(w5dY~+9=*_s4MJ>2`)oyrKn)l
zWOX?LdUfoI_p$GysG(rJm%b}o>ev+%T!4}V*K!yv<mCwH)kUuCh)dv#<nB{l+?gmP
zab;(?m;_f<-MSRLI(CJbP2-F*0-9I3?{G&QJ^!5GoK%!>_OtJnxMzpcUGe+&tKm@Y
zpay9zc@8LQl;wcxc16)$F~LRgtg|}rcKQx=SA50MKx(cCGD&z>>`WBYT`{VYM)8o7
z;I=%Ax+}ioC|5ynwMyUFor!|FD@L4)5^OUU;lj?mL){gV+(lKVYa4e=hUALpeHLtJ
zu5eJIF2?2R>G}@I6~}!HHbV)DD}u9I>WY|bRF{(EuBt1x1{9*0Y*Z(n4d4{#m+Jap
z$rX>+T3wQr^Iy+)CgWEg#2YKyCdl~}K%YEeBX`xY$wpk3Pn{E&_Qq!=R~)ZdWt*C)
xCGb)D?^|{3ir3i2Np=I_tmba3Q7XIQ6(;Je1}opjQTFZv_ZJT^SOjYe002z4LcRb1

literal 0
HcmV?d00001