From 2208d58c5804be58194415a8c11a5b1bd66f01f2 Mon Sep 17 00:00:00 2001
From: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
Date: Fri, 29 May 2020 00:11:10 +0200
Subject: [PATCH] Read only the n first atoms in xyz

---
 GITHUB.md         |  7 ++-----
 ocaml/Molecule.ml | 20 ++++++++++++--------
 2 files changed, 14 insertions(+), 13 deletions(-)

diff --git a/GITHUB.md b/GITHUB.md
index cee4cc8c..3240d198 100644
--- a/GITHUB.md
+++ b/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.
diff --git a/ocaml/Molecule.ml b/ocaml/Molecule.ml
index 78ceff0c..f3633155 100644
--- a/ocaml/Molecule.ml
+++ b/ocaml/Molecule.ml
@@ -149,14 +149,18 @@ let of_xyz_file
   let lines =
     match Io_ext.input_lines filename with
     | natoms :: title :: rest ->
-        begin
-          try
-            if (int_of_string @@ String_ext.strip natoms) <= 0 then
-              raise XYZError
-          with
-          | _ -> raise XYZError
-        end;
-        String.concat "\n" rest
+          let natoms = 
+            try
+              int_of_string @@ String_ext.strip natoms
+            with
+            | _ -> raise XYZError
+          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