Have mol2WriteAggregateStream return a hash-table

of atoms and residues to indexes within Mol2.
cando-developers · Dec 11, 2024 · 7ed48dc · 7ed48dc
1 parent 39c771d
commit 7ed48dc
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Showing 4 changed files with 11 additions and 5 deletions.
diff --git a/include/cando/chem/mol2.h b/include/cando/chem/mol2.h
@@ -87,7 +87,7 @@ string	mol2AtomType(Atom_sp a);
 
 core::HashTable_sp assignSybylTypes(Matter_sp matter);
 
-void	mol2WriteAggregateStream( Aggregate_sp agg, std::ostream &out, core::HashTable_sp atom_types );
+core::HashTableEql_sp mol2WriteAggregateStream( Aggregate_sp agg, std::ostream &out, core::HashTable_sp atom_types );
 void	mol2WriteAggregateToFileName( Aggregate_sp a, core::T_sp sFileName, core::HashTable_sp atom_types );
 
 void	mol2WriteDumbAggregateToFileName( Aggregate_O& a, core::T_sp sFileName, core::HashTable_sp atom_types );

diff --git a/src/chem/candoScript.cc b/src/chem/candoScript.cc
@@ -253,7 +253,7 @@ CL_DEFUN core::T_sp chem__save_mol2(Matter_sp matter, core::T_sp destDesig, bool
 
 CL_LAMBDA(matter &optional use-sybyl-types atom-types);
 DOCGROUP(cando);
-CL_DEFUN std::string chem__aggregate_as_mol2_string(Aggregate_sp matter, bool useSybylTypes, core::T_sp atom_types)
+CL_DEFUN core::SimpleBaseString_mv chem__aggregate_as_mol2_string(Aggregate_sp matter, bool useSybylTypes, core::T_sp atom_types)
 {
   core::HashTable_sp ht;
   if (useSybylTypes) {
@@ -262,8 +262,11 @@ CL_DEFUN std::string chem__aggregate_as_mol2_string(Aggregate_sp matter, bool us
     ht = gc::As<core::HashTable_sp>(atom_types);
   }
   stringstream ss;
-  mol2WriteAggregateStream(matter,ss,ht);
-  return ss.str();
+  core::T_sp res_atom_map = mol2WriteAggregateStream(matter,ss,ht);
+  if(res_atom_map.nilp()) {
+    SIMPLE_ERROR("mol2WriteAggregateStream did not return a res-atom-map");
+  }
+  return Values(core::SimpleBaseString_O::make(ss.str()),res_atom_map);
 }
 
 CL_LAMBDA(matter &optional use-sybyl-types atom-types);

diff --git a/src/chem/mol2.cc b/src/chem/mol2.cc
@@ -693,7 +693,7 @@ core::HashTable_sp assignSybylTypes( Matter_sp matter) {
   return atom_types;
 }
 
-void	mol2WriteAggregateStream( Aggregate_sp agg, std::ostream &out, core::HashTable_sp atom_types )
+core::HashTableEql_sp	mol2WriteAggregateStream( Aggregate_sp agg, std::ostream &out, core::HashTable_sp atom_types )
 {
   Loop		loop, lRes;
   uint		atomCount, bondCount, residueCount;
@@ -916,6 +916,7 @@ void	mol2WriteAggregateStream( Aggregate_sp agg, std::ostream &out, core::HashTa
     id++;
   }
   LOG("Returning" );
+  return ht;
 }
 
 

diff --git a/src/lisp/cando-widgets/show.lisp b/src/lisp/cando-widgets/show.lisp
@@ -534,6 +534,8 @@
     agg))
 
 (defmethod show-on-pane (pane-instance (object chem:aggregate) &rest rest &key &allow-other-keys)
+  (apply #'ngl-show-on-pane pane-instance object rest)
+  #+(or)
   (let ((rev-molecules nil))
     (chem:do-molecules (mol object)
       (push mol rev-molecules))