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Diffstat (limited to 'kalzium/src/solver/datastruct.ml')
| -rw-r--r-- | kalzium/src/solver/datastruct.ml | 141 |
1 files changed, 141 insertions, 0 deletions
diff --git a/kalzium/src/solver/datastruct.ml b/kalzium/src/solver/datastruct.ml new file mode 100644 index 00000000..541ed8cd --- /dev/null +++ b/kalzium/src/solver/datastruct.ml @@ -0,0 +1,141 @@ +(*************************************************************************** + * 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 List;; +open Chemset;; +open Hashtbl;; +open Array;; + +class eqtable = +object (self) + +(* columns : vars + formula | lines : chemical elements *) +val mutable numtbl = Array.make_matrix 0 0 0 +val mutable strtbl = Array.make 0 "" +val mutable vartbl = Array.make 0 "" +val mutable soltbl = Array.make 0 0 +val mutable m_solved = false +val mutable m_middle = 0 + +(* val mutable (table:int array array) = [||] *) + +(* lines : i : chem element *) +(* columns : vars j *) +method getsize_i () = Array.length numtbl +method getsize_j () = if (self#getsize_i () > 0) then Array.length numtbl.(0) else 0 + +method getline j = numtbl.(j) + +method getformula k = strtbl.(k) +method getvar k = vartbl.(k) +method getsol k = soltbl.(k) + +method setsol k v = soltbl.(k) <- v +method isSolved () = m_solved + +method get_eq_sol () = + let str = ref "" in + for j=0 to (self#getsize_j () -1) do + if (j == m_middle) then str := (!str)^" -> " + else if (j>0 && j<self#getsize_j ()) then str := (!str)^" + "; + + str := (!str)^"<b>"^string_of_int(self#getsol j)^"</b> "^(self#getformula j); + done; + !str + +method get_eq_orig () = + let str = ref "" in + for j=0 to (self#getsize_j () -1) do + if (j == m_middle) then str := (!str)^" -> " + else if (j>0 && j<self#getsize_j ()) then str := (!str)^" + "; + + str := (!str)^"<b>"^(self#getvar j)^"</b> "^(self#getformula j); + done; + !str + +method private init i j = numtbl <- Array.make_matrix i j 0; + strtbl <- Array.make j ""; + vartbl <- Array.make j ""; + soltbl <- Array.make j 0 + +method clear () = + self#init 0 0; + +method print_all () = + Printf.printf "--- start print_all ---\n"; + for i = 0 to (self#getsize_i ())-1 do + for j = 0 to (self#getsize_j ())-1 do + Printf.printf "%d " (numtbl.(i).(j)); + done; + Printf.printf "\n"; + done; + Printf.printf "--- end print_all ---\n"; + flush_all () + +(* build the matrix to solve *) +method build (lst:listitems) = + let nb_symbols = ref 0 in + let item_array = Array.of_list lst in + let record:(string, int) Hashtbl.t = Hashtbl.create 10 in + let nb_items = ref (Array.length item_array) in + for i=0 to !nb_items-1 do + Hashtbl.iter (fun sym _ -> + (* take all chemical elements but simplify ions (+ or -) into + *) + let symprocessed = if String.contains sym '+' || String.contains sym '-' + then "+" else sym in + + if not (Hashtbl.mem record symprocessed) then begin + Hashtbl.add record symprocessed !nb_symbols; + nb_symbols := !nb_symbols+1 + end + ) item_array.(i).itbl.hashtbl + done; + + (* initialize the matrix *) + self#init (!nb_symbols) (!nb_items); + + (* process each atom*) + for i=0 to !nb_items-1 do + (* find the middle (->) - nothing to do with the others things in this loop *) + if (item_array.(i).sign<0 && i>0) then (if (item_array.(i-1).sign>0) then m_middle<-i); + + (* store the molecule formula *) + vartbl.(i) <- item_array.(i).ikey; + strtbl.(i) <- item_array.(i).itbl.formula; + + (* for each molecule, process the atoms *) + Hashtbl.iter (fun sym qte -> + + if String.contains sym '+' || String.contains sym '-' then begin + (* it is an electric charge *) + let chargesign = if String.contains sym '-' then -1 else 1 in + let line_idx = (Hashtbl.find record "+") in + numtbl.(line_idx).(i) <- qte * item_array.(i).sign * chargesign + end + else begin + (* check if the atom is already there *) + let line_idx = (Hashtbl.find record sym) in + numtbl.(line_idx).(i) <- (qte * item_array.(i).sign) + end + ) item_array.(i).itbl.hashtbl + done + +end;; + |