#2389 Preview: Margin is not correct for reaction with plus when rea…

…ction margin size is changed (#2405) Co-authored-by: Aliakasndr Dziarkach <[email protected]>
epam · Sep 19, 2024 · b97a4a6 · b97a4a6
1 parent c44b31d
commit b97a4a6
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Showing 20 changed files with 629 additions and 168 deletions.
diff --git a/api/c/indigo/src/indigo_abbreviations_expand.cpp b/api/c/indigo/src/indigo_abbreviations_expand.cpp
@@ -815,7 +815,7 @@ namespace indigo
                     // Layout expanded parts
                     MoleculeLayout ml(mol, self.smart_layout);
                     ml.max_iterations = self.layout_max_iterations;
-                    ml.layout_orientation = (layout_orientation_value)self.layout_orientation;
+                    ml.layout_orientation = (LAYOUT_ORIENTATION)self.layout_orientation;
                     ml.respect_existing_layout = true;
                     // Check if there are not bonds at all or if the coordinates are invalid
                     if (fabs(avg_bond_length) > 0.001)

diff --git a/api/c/indigo/src/indigo_layout.cpp b/api/c/indigo/src/indigo_layout.cpp
@@ -59,7 +59,7 @@ CEXPORT int indigoLayout(int object)
 
                 ml.max_iterations = self.layout_max_iterations;
                 ml.bond_length = LayoutOptions::DEFAULT_BOND_LENGTH;
-                ml.layout_orientation = (layout_orientation_value)self.layout_orientation;
+                ml.layout_orientation = (LAYOUT_ORIENTATION)self.layout_orientation;
                 if (self.layout_preserve_existing || mol->hasAtropoStereoBonds())
                     ml.respect_existing_layout = true;
 
@@ -106,13 +106,13 @@ CEXPORT int indigoLayout(int object)
             if (!no_layout)
             {
                 ReactionLayout rl(rxn, self.smart_layout, self.layout_options);
-                rl.max_iterations = self.layout_max_iterations;
-                rl.layout_orientation = (layout_orientation_value)self.layout_orientation;
+                rl.setMaxIterations(self.layout_max_iterations);
+                rl.setLayoutOrientation((LAYOUT_ORIENTATION)self.layout_orientation);
                 // TODO::ACS Why removed?
                 // rl.bond_length = LayoutOptions::DEFAULT_BOND_LENGTH;
                 // rl.reaction_margin_size = self.layout_horintervalfactor;
                 if (self.layout_preserve_existing)
-                    rl.preserve_molecule_layout = true;
+                    rl.setPreserveMoleculeLayout(true);
                 rl.make();
                 try
                 {

diff --git a/api/c/indigo/src/indigo_product_enumerator.cpp b/api/c/indigo/src/indigo_product_enumerator.cpp
@@ -126,7 +126,7 @@ CEXPORT int indigoReactionProductEnumerate(int reaction, int monomers)
             if (has_coord && self.rpe_params.is_layout)
             {
                 ReactionLayout layout(out_reaction, self.smart_layout);
-                layout.layout_orientation = (layout_orientation_value)self.layout_orientation;
+                layout.setLayoutOrientation((LAYOUT_ORIENTATION)self.layout_orientation);
                 layout.make();
                 out_reaction.markStereocenterBonds();
             }
@@ -166,7 +166,7 @@ CEXPORT int indigoTransform(int reaction, int monomers)
         rt.arom_options = self.arom_options;
         rt.layout_flag = self.rpe_params.transform_is_layout;
         rt.smart_layout = self.smart_layout;
-        rt.layout_orientation = (layout_orientation_value)self.layout_orientation;
+        rt.layout_orientation = (LAYOUT_ORIENTATION)self.layout_orientation;
 
         // Try to work with molecule first
         bool is_mol = false;