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quantum_package
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XYZError

This commit is contained in:
Anthony Scemama 2017-05-30 23:27:25 +02:00
parent a766aae544
commit 0d0cc77de1
1 changed files with 12 additions and 3 deletions
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15
ocaml/Molecule.ml
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@ -2,6 +2,7 @@ open Core.Std ;;
open Qptypes ;;
exception MultiplicityError of string;;
exception XYZError ;;
type t = {
nuclei : Atom.t list ;
@ -144,8 +145,16 @@ let of_xyz_file
?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
?(units=Units.Angstrom)
filename =
let (_,buffer) = In_channel.read_all filename
|> String.lsplit2_exn ~on:'\n' in
let (x,buffer) = In_channel.read_all filename
|> String.lsplit2_exn ~on:'\n'
in
let result =
try
int_of_string x > 0
with
| Failure "int_of_string" -> false
in
if not result then raise XYZError;
let (_,buffer) = String.lsplit2_exn buffer ~on:'\n' in
of_xyz_string ~charge ~multiplicity ~units buffer
@ -166,7 +175,7 @@ let of_file
filename =
try
of_xyz_file ~charge ~multiplicity ~units filename
with _ ->
with XYZError ->
of_zmt_file ~charge ~multiplicity ~units filename