Use list rather than set so search strings are reproducible.

[closes #270]
OpenBioSim · Apr 9, 2024 · 692849e · 692849e
1 parent 9e54237
commit 692849e
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Showing 2 changed files with 12 additions and 12 deletions.
diff --git a/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_utils.py b/python/BioSimSpace/Sandpit/Exscientia/_SireWrappers/_utils.py
@@ -22,8 +22,8 @@
 Utilities.
 """
 
-# A set of protein residues. Taken from MDAnalysis.
-_prot_res = {
+# A list of protein residues. Taken from MDAnalysis.
+_prot_res = [
     # CHARMM top_all27_prot_lipid.rtf
     "ALA",
     "ARG",
@@ -135,10 +135,10 @@
     "CMET",
     "CME",
     "ASF",
-}
+]
 
-# A set of nucleic acid residues. Taken from MDAnalysis.
-_nucl_res = {
+# A list of nucleic acid residues. Taken from MDAnalysis.
+_nucl_res = [
     "ADE",
     "URA",
     "CYT",
@@ -173,7 +173,7 @@
     "RU3",
     "RG3",
     "RC3",
-}
+]
 
 # A list of ion elements.
 _ions = [

diff --git a/python/BioSimSpace/_SireWrappers/_utils.py b/python/BioSimSpace/_SireWrappers/_utils.py
@@ -22,8 +22,8 @@
 Utilities.
 """
 
-# A set of protein residues. Taken from MDAnalysis.
-_prot_res = {
+# A list of protein residues. Taken from MDAnalysis.
+_prot_res = [
     # CHARMM top_all27_prot_lipid.rtf
     "ALA",
     "ARG",
@@ -135,10 +135,10 @@
     "CMET",
     "CME",
     "ASF",
-}
+]
 
-# A set of nucleic acid residues. Taken from MDAnalysis.
-_nucl_res = {
+# A list of nucleic acid residues. Taken from MDAnalysis.
+_nucl_res = [
     "ADE",
     "URA",
     "CYT",
@@ -173,7 +173,7 @@
     "RU3",
     "RG3",
     "RC3",
-}
+]
 
 # A list of ion elements.
 _ions = [