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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-21 20:12:10 +02:00

Fix dos files in qp_create
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This commit is contained in:
Anthony Scemama 2024-04-22 13:45:51 +02:00
parent ecfdaf9eea
commit de288449f5
3 changed files with 23 additions and 6 deletions

View File

@ -22,10 +22,15 @@ let of_string ~units s =
}
| [ name; x; y; z ] ->
let e = Element.of_string name in
{ element = e ;
charge = Element.to_charge e;
coord = Point3d.of_string ~units (String.concat " " [x; y; z])
}
begin
try
{ element = e ;
charge = Element.to_charge e;
coord = Point3d.of_string ~units (String.concat " " [x; y; z])
}
with
| err -> (Printf.eprintf "name = \"%s\"\nxyz = (%s,%s,%s)\n%!" name x y z ; raise err)
end
| _ -> raise (AtomError s)

View File

@ -142,13 +142,21 @@ let of_xyz_string
result
let regexp_r = Str.regexp {| |}
let regexp_t = Str.regexp {| |}
let of_xyz_file
?(charge=(Charge.of_int 0)) ?(multiplicity=(Multiplicity.of_int 1))
?(units=Units.Angstrom)
filename =
let lines =
match Io_ext.input_lines filename with
Io_ext.input_lines filename
|> List.map (fun s -> Str.global_replace regexp_r "" s)
|> List.map (fun s -> Str.global_replace regexp_t " " s)
in
let lines =
match lines with
| natoms :: title :: rest ->
let natoms =
try
@ -173,6 +181,8 @@ let of_zmt_file
?(units=Units.Angstrom)
filename =
Io_ext.read_all filename
|> Str.global_replace regexp_r ""
|> Str.global_replace regexp_t " "
|> Zmatrix.of_string
|> Zmatrix.to_xyz_string
|> of_xyz_string ~charge ~multiplicity ~units

View File

@ -24,7 +24,9 @@ let of_string ~units s =
let l = s
|> String_ext.split ~on:' '
|> List.filter (fun x -> x <> "")
|> list_map float_of_string
|> list_map (fun x ->
try float_of_string x with
| Failure msg -> (Printf.eprintf "Bad string: \"%s\"\n%!" x ; failwith msg) )
|> Array.of_list
in
{ x = l.(0) *. f ;