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