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(***************************************************************************
* Copyright (C) 2004 by Thomas Nagy *
* tnagy2^8@yahoo.fr *
* *
* This program is free software; you can redistribute it and/or modify *
* it under the terms of the GNU General Public License as published by *
* the Free Software Foundation; either version 2 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU General Public License for more details. *
* *
* You should have received a copy of the GNU General Public License *
* along with this program; if not, write to the *
* Free Software Foundation, Inc., *
* 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA. *
***************************************************************************)
open Printf;;
open Hashtbl;;
open List;;
open String;;
type chemtbl = (string, int) Hashtbl.t;;
type chemrecord = {mutable hashtbl:chemtbl; mutable formula:string};;
type item = {ikey:string; itbl:chemrecord; mutable sign:int};;
type listitems = (item) list;;
(* add a symbol to a molecule *)
let chem_addsym (tbl:chemtbl) (sym:string) (qte:int) =
let prev_qte = ref 0 in
if Hashtbl.mem tbl sym then prev_qte := Hashtbl.find tbl sym;
Hashtbl.replace tbl sym (!prev_qte+qte)
;;
(* add merge two sub_molecules *)
let chem_add (tbl1:chemrecord) (tbl2:chemrecord) =
Hashtbl.iter (fun sym qte -> chem_addsym tbl1.hashtbl sym qte) tbl2.hashtbl;
tbl1.formula <- tbl1.formula^tbl2.formula;
tbl1
;;
(* multiply a sub-molecule (amount of atoms) by an integer value *)
let chem_mult (tbl:chemrecord) (qte:int) =
Hashtbl.iter (fun sym old_qte-> Hashtbl.replace tbl.hashtbl sym (old_qte*qte) ) tbl.hashtbl;
tbl.formula <- "("^tbl.formula^")"^string_of_int(qte);
tbl
;;
(* creates a small molecule *)
let createchem (sym:string) (qte:int) =
let prettyformula () =
if String.contains sym '+' || String.contains sym '-' then begin
if qte == 1 then "<b><sup>"^sym^"</sup></b>"
else "<b><sup>"^string_of_int(qte)^sym^"</sup></b>" end
else begin
if qte == 1 then sym
else sym^"<b><sub>"^string_of_int(qte)^"</sub></b>"
end
in
let table = Hashtbl.create 10 in
Hashtbl.add table sym qte;
{ hashtbl=table ; formula=prettyformula() }
(*if (qte!=1) then { hashtbl=table ; formula=prettyformula() }
else { hashtbl=table ; formula=sym }*)
;;
let chem_negate (l:listitems) =
List.iter (fun i -> i.sign <- -1) l
;;
(* outputs a molecule *)
let chem_printitem (i:item) =
Printf.printf "item : %s %s %d \n" i.ikey (i.itbl).formula i.sign;
Hashtbl.iter (fun sym qte -> Printf.printf " * %s %d\n" sym qte) i.itbl.hashtbl
;;
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