Read only the n first atoms in xyz

GITHUB.md

@@ -13,11 +13,8 @@ dev:
 bugfix:
   A fork of the *master* on which the bug fixes are made.
 
-dev-lcpq:
-  Toulouse development branch  
-
-dev-lct:
-  Paris development branch  
+dev:
+  Development branch  
 
 gh-pages:
   This is an independent branch, containing only the web site of QP2.

ocaml/Molecule.ml

@@ -149,14 +149,18 @@ let of_xyz_file
   let lines =
     match Io_ext.input_lines filename with
     | natoms :: title :: rest ->
-        begin
+          let natoms = 
             try
-            if (int_of_string @@ String_ext.strip natoms) <= 0 then
-              raise XYZError
+              int_of_string @@ String_ext.strip natoms
             with
             | _ -> raise XYZError
-        end;
-        String.concat "\n" rest
+          in
+          if natoms <= 0 then
+            raise XYZError;
+          let a = Array.of_list rest in
+          Array.sub a 0 natoms
+          |> Array.to_list
+          |> String.concat "\n" 
     | _ -> raise XYZError
   in
   of_xyz_string ~charge:charge ~multiplicity:multiplicity