kalzium/src/solver/chemset.ml

   1 (***************************************************************************
   2  *   Copyright (C) 2004 by Thomas Nagy                                     *
   3  *   tnagy2^8@yahoo.fr                                                     *
   4  *                                                                         *
   5  *   This program is free software; you can redistribute it and/or modify  *
   6  *   it under the terms of the GNU General Public License as published by  *
   7  *   the Free Software Foundation; either version 2 of the License, or     *
   8  *   (at your option) any later version.                                   *
   9  *                                                                         *
  10  *   This program is distributed in the hope that it will be useful,       *
  11  *   but WITHOUT ANY WARRANTY; without even the implied warranty of        *
  12  *   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the         *
  13  *   GNU General Public License for more details.                          *
  14  *                                                                         *
  15  *   You should have received a copy of the GNU General Public License     *
  16  *   along with this program; if not, write to the                         *
  17  *   Free Software Foundation, Inc.,                                       *
  18  *   51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.             *
  19  ***************************************************************************)
  20
  21 open Printf;;
  22 open Hashtbl;;
  23 open List;;
  24 open String;;
  25
  26 type chemtbl = (string, int) Hashtbl.t;;
  27 type chemrecord = {mutable hashtbl:chemtbl; mutable formula:string};;
  28 type item = {ikey:string; itbl:chemrecord; mutable sign:int};;
  29 type listitems = (item) list;;
  30
  31
  32 (* add a symbol to a molecule *)
  33 let chem_addsym (tbl:chemtbl) (sym:string) (qte:int) =
  34     let prev_qte = ref 0 in
  35     if Hashtbl.mem tbl sym then prev_qte := Hashtbl.find tbl sym;
  36     Hashtbl.replace tbl sym (!prev_qte+qte)
  37 ;;
  38
  39 (* add merge two sub_molecules *)
  40 let chem_add (tbl1:chemrecord) (tbl2:chemrecord) =
  41     Hashtbl.iter (fun sym qte -> chem_addsym tbl1.hashtbl sym qte) tbl2.hashtbl;
  42     tbl1.formula <- tbl1.formula^tbl2.formula;
  43     tbl1
  44 ;;
  45
  46 (* multiply a sub-molecule (amount of atoms) by an integer value *)
  47 let chem_mult (tbl:chemrecord) (qte:int) =
  48     Hashtbl.iter (fun sym old_qte-> Hashtbl.replace tbl.hashtbl sym (old_qte*qte) ) tbl.hashtbl;
  49     tbl.formula <- "("^tbl.formula^")"^string_of_int(qte);
  50     tbl
  51 ;;
  52
  53 (* creates a small molecule *)
  54 let createchem (sym:string) (qte:int) =
  55
  56     let prettyformula () =
  57         if String.contains sym '+' || String.contains sym '-' then begin
  58             if qte == 1 then "<b><sup>"^sym^"</sup></b>"
  59                 else "<b><sup>"^string_of_int(qte)^sym^"</sup></b>" end
  60         else begin
  61             if qte == 1 then sym
  62             else sym^"<b><sub>"^string_of_int(qte)^"</sub></b>"
  63         end
  64     in
  65
  66     let table = Hashtbl.create 10 in
  67     Hashtbl.add table sym qte;
  68     { hashtbl=table ; formula=prettyformula() }
  69     (*if (qte!=1) then { hashtbl=table ; formula=prettyformula() }
  70     else { hashtbl=table ; formula=sym }*)
  71 ;;
  72
  73 let chem_negate (l:listitems) =
  74     List.iter (fun i -> i.sign <- -1) l
  75 ;;
  76
  77 (* outputs a molecule *)
  78 let chem_printitem (i:item) =
  79     Printf.printf "item : %s %s %d \n" i.ikey (i.itbl).formula i.sign;
  80     Hashtbl.iter (fun sym qte -> Printf.printf " * %s %d\n" sym qte) i.itbl.hashtbl
  81 ;;
  82