From ce599e4f9f94b4eb00c1b5edb85bce5431ab3df2 Mon Sep 17 00:00:00 2001
From: toma <toma@283d02a7-25f6-0310-bc7c-ecb5cbfe19da>
Date: Wed, 25 Nov 2009 17:56:58 +0000
Subject: Copy the KDE 3.5 branch to branches/trinity for new KDE 3.5 features.
 BUG:215923

git-svn-id: svn://anonsvn.kde.org/home/kde/branches/trinity/kdeedu@1054174 283d02a7-25f6-0310-bc7c-ecb5cbfe19da
---
 kalzium/src/solver/chemset.ml | 82 +++++++++++++++++++++++++++++++++++++++++++
 1 file changed, 82 insertions(+)
 create mode 100644 kalzium/src/solver/chemset.ml

(limited to 'kalzium/src/solver/chemset.ml')

diff --git a/kalzium/src/solver/chemset.ml b/kalzium/src/solver/chemset.ml
new file mode 100644
index 00000000..d8136846
--- /dev/null
+++ b/kalzium/src/solver/chemset.ml
@@ -0,0 +1,82 @@
+(***************************************************************************
+ *   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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