PTEROSOR/QuantumPackage
10
0
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-12-22 12:23:43 +01:00
Code Releases Activity

Better error message

Browse Source
This commit is contained in:
Anthony Scemama 2024-01-17 11:45:24 +01:00
parent bc042cefa2
commit 31bb892b65
1 changed files with 18 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

21
ocaml/Zmatrix.ml
View File

@ -58,17 +58,32 @@ let int_of_atom_id : atom_id -> int = fun x -> x
let float_of_distance : float StringMap.t -> distance -> float = let float_of_distance : float StringMap.t -> distance -> float =
fun map -> function fun map -> function
| Value x -> x | Value x -> x
| Label s -> StringMap.find s map | Label s -> begin
try StringMap.find s map with
| Not_found ->
Printf.sprintf "Zmatrix error: distance %s undefined" s
|> failwith
end
let float_of_angle : float StringMap.t -> angle -> float = let float_of_angle : float StringMap.t -> angle -> float =
fun map -> function fun map -> function
| Value x -> x | Value x -> x
| Label s -> StringMap.find s map | Label s -> begin
try StringMap.find s map with
| Not_found ->
Printf.sprintf "Zmatrix error: angle %s undefined" s
|> failwith
end
let float_of_dihedral : float StringMap.t -> dihedral -> float = let float_of_dihedral : float StringMap.t -> dihedral -> float =
fun map -> function fun map -> function
| Value x -> x | Value x -> x
| Label s -> StringMap.find s map | Label s -> begin
try StringMap.find s map with
| Not_found ->
Printf.sprintf "Zmatrix error: dihedral %s undefined" s
|> failwith
end
type line = type line =