fix so any non MAN c-glycan will trigger diagnostic check

glycojones · Jul 18, 2024 · 43ab779 · 43ab779
1 parent 22cfa2b
commit 43ab779
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Showing 2 changed files with 30 additions and 4 deletions.
diff --git a/src/privateer/cpp/privateer-lib.cpp b/src/privateer/cpp/privateer-lib.cpp
@@ -1072,6 +1072,10 @@ void privateer::util::print_monosaccharide_summary (bool batch, bool showGeom, i
                 {
                     ligandList[index].second.override_conformation_diag ( true );
                 }
+                if (ligandList[index].second.type().trim() != "MAN" )
+                {
+                    ligandList[index].second.override_conformation_diag ( false );
+                }
                 fprintf ( output, "\t(c) " );
             }
             else if ( ligandList[index].second.get_context() == "o-glycan" )
@@ -1171,6 +1175,10 @@ void privateer::util::print_monosaccharide_summary (bool batch, bool showGeom, i
                 {
                     ligandList[index].second.override_conformation_diag ( true );
                 }
+                if (ligandList[index].second.type().trim() != "MAN" )
+                {
+                    ligandList[index].second.override_conformation_diag ( false );
+                }
                 std::cout << "\t(c) ";
             }
             else if ( ligandList[index].second.get_context() == "o-glycan" )
@@ -1289,6 +1297,10 @@ void privateer::util::print_monosaccharide_summary_python (bool batch, bool show
             {
                 ligandList[index].second.override_conformation_diag ( true );
             }
+            if (ligandList[index].second.type().trim() != "MAN" )
+            {
+                ligandList[index].second.override_conformation_diag ( false );
+            }
             std::cout << "\t(c) ";
         }
         else if ( ligandList[index].second.get_context() == "o-glycan" )

diff --git a/src/privateer/cpp/privateer-lib.h b/src/privateer/cpp/privateer-lib.h
@@ -108,9 +108,16 @@ namespace privateer
                 << "<tspan>Detected type: " << sugar.type_of_sugar() << ". </tspan>";
             if ( validation )
             {
-                if ( ( glycan.get_type() == "c-glycan" ) && (sugar.type().trim() == "MAN" ) && (sugar.conformation_name() == "1c4"))
+                if  ( glycan.get_type() == "c-glycan" )
                 {
-                    sugar.override_conformation_diag ( true );
+                    if (sugar.type().trim() == "MAN" ) && (sugar.conformation_name() == "1c4"))
+                    {
+                        sugar.override_conformation_diag ( true );
+                    }
+                    if (sugar.type().trim() != "MAN" )
+                    {
+                        sugar.override_conformation_diag ( false );
+                    }
                 }
                 if ( sugar.ok_with_conformation() && sugar.ok_with_anomer() &&
                      sugar.ok_with_chirality() && sugar.ok_with_puckering() )
@@ -135,9 +142,16 @@ namespace privateer
 
         inline const bool sugar_contains_issues ( clipper::MSugar sugar, clipper::MGlycan glycan  )
         {
-            if ( ( glycan.get_type() == "c-glycan" ) && (sugar.type().trim() == "MAN" ) && (sugar.conformation_name() == "1c4"))
+            if  ( glycan.get_type() == "c-glycan" )
             {
-                sugar.override_conformation_diag ( true );
+                if (sugar.type().trim() == "MAN" ) && (sugar.conformation_name() == "1c4"))
+                {
+                    sugar.override_conformation_diag ( true );
+                }
+                if (sugar.type().trim() != "MAN" )
+                {
+                    sugar.override_conformation_diag ( false );
+                }
             }
 
             if ( sugar.ok_with_conformation() && sugar.ok_with_anomer() &&