Modélisation de la réaction d’alkylation du motif …...émanant des établissements...
Transcript of Modélisation de la réaction d’alkylation du motif …...émanant des établissements...
HAL Id: pastel-00004269https://pastel.archives-ouvertes.fr/pastel-00004269
Submitted on 23 Oct 2008
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Modélisation de la réaction d’alkylation du motifzinc-thiolateDelphine Picot
To cite this version:Delphine Picot. Modélisation de la réaction d’alkylation du motif zinc-thiolate. Chimie. Ecole Poly-technique X, 2008. Français. pastel-00004269
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#!/usr/bin/perl -s
use strict;
use Spreadsheet::ParseExcel;
my $oExcel = new Spreadsheet::ParseExcel;
die "You must provide a filename to $0 to be parsed as an Excel file" unless @ARGV;
my $oBook = $oExcel->Parse($ARGV[0]);
my ($iR, $new_iR, $newiR, $iC, $new_iC, $newiC, $oWkS, $oWkC, $entre, $i, $l);
my ($NAtoms, $k_atom, $OM, $xOA, $nbk_OA, $nbtot_OA, $prod, $totprod, $om, $dest);
my (@contenu_cell, @first_OA, @k, @valeur_coeff, @j, @valeur_density, @valeur_mulpop, @OA, @s,
@f, @fukui);
my ($atom, $a, $b, $c, $d, $e);
print ("Opening the file Fukui_Coeff.txt\n");
unless (open(OUTPUT, ">Fukui_Coeff.txt")) die ("Cannot open file Fukui_Coeff.txt\n")
##########################
## INITIALISATION DES ATOMES ET OA
##########################
for( my $oWkS = 3 )
$oWkS = $oBook->Worksheet[3];
$nbtot_OA = $oWkS->MaxRow+1;
for(my $iR = $oWkS->MinRow ;
defined $oWkS->MaxRow && $iR <= $oWkS->MaxRow ; $iR++)
for(my $iC = $oWkS->MinCol ;
defined $oWkS->MaxCol && $iC <= $oWkS->MaxCol ; $iC++)
$oWkC = $oWkS->Cells[$iR][$iC];
$contenu_cell[$iR][$iC] = $oWkC->Val;
if ( $contenu_cell[$iR][$iC] == $contenu_cell[$iR][1] && $contenu_cell[$iR][$iC] =~ /[0-9]/)
$k_atom = $contenu_cell[$iR][$iC];
$first_OA[$k_atom]= $contenu_cell[$iR][0];
$NAtoms= $k_atom;
print ("Writing initial data in the file Fukui_Coeff.txt\n");
### ECRITURE DES DONNEES INITIALES DANS LE FICHIER OUTPUT
select (OUTPUT);
print ("Le nombre total d'atomes de cette molécule est: $NAtoms\n");
print ("Le nombre total d'orbitales atomiques de cette molécule est: $nbtot_OA\n");
for ($k_atom = 1; $k_atom <= $NAtoms; $k_atom++)
# print ("La premiere OA de l'atome $k_atom est: $first_OA[$k_atom]\n");
print ("\n");
print (" ");
for (my $k_atom=1;$k_atom <= $NAtoms; $k_atom++)
print (" $k_atom ");
print ("\n");
close (OUTPUT);
print ("Assigning MO coefficients from the excel file\n");
##########################
# INITIALISATION DES VALEURS_COEFF
#########################
$k[0]=$nbtot_OA;
for ($l =1; $l < ($nbtot_OA/5); $l++)
$k[$l] = $k[0] + $l*($k[0]+3);
# print ("$k[$l]\n");
for( my $oWkS = 0 )
$oWkS = $oBook->Worksheet[0];
for(my $iR = $oWkS->MinRow ;
defined $oWkS->MaxRow && $iR < $k[0] ; $iR++)
for(my $iC = $oWkS->MinCol ;
defined $oWkS->MaxCol && $iC <= $oWkS->MaxCol ; $iC++)
$oWkC = $oWkS->Cells[$iR][$iC];
$valeur_coeff[$iR][$iC] = $oWkC->Val;
# print ("$iR $iC $valeur_coeff[$iR][$iC]\n");
for ($l = 1; $l < ($nbtot_OA/5); $l++)
for(my $iR = $k[$l-1] +3;
defined $oWkS->MaxCol && $iR < $k[$l]; $iR++)
for(my $iC = $oWkS->MinCol ;
defined $oWkS->MaxCol && $iC <= $oWkS->MaxCol ; $iC++)
my $newiR = $iR - $l*($k[0]+3);
my $newiC = $iC + $l*5;
if ($newiR == $nbtot_OA-1 && $newiC==$nbtot_OA)last;
$oWkC = $oWkS->Cells[$iR][$iC];
$valeur_coeff[$newiR][$newiC] = $oWkC->Val;
# print (" $iR $iC $newiR $newiC $valeur_coeff[$newiR][$newiC]\n");
#print ("$valeur_coeff[0][4]\n");
print ("Assigning density coefficients from the excel file\n");
##########################
## INITIALISATION DES VALEURS_DENSITY
##########################
$j[0]= $nbtot_OA;
for ($i = 1; $i < ($nbtot_OA/5); $i++)
$j[$i] = $j[0] + 1 + $j[$i-1] - $i*5;
for( my $oWkS = 1 ) $oWkS = $oBook->Worksheet[1];
for(my $iR = $oWkS->MinRow ;
defined $oWkS->MaxRow && $iR < $j[0]; $iR++)
for(my $iC = $oWkS->MinCol ;
defined $oWkS->MaxCol && $iC <= $oWkS->MaxCol ; $iC++)
if ($iR >= $iC)
$oWkC = $oWkS->Cells[$iR][$iC];
$valeur_density[$iR][$iC] = $oWkC->Val;
$valeur_density[$iC][$iR] = $valeur_density[$iR][$iC];
#print ("$iR $iC $valeur_density[$iR][$iC]\n");
for ($i = 1; $i < ($nbtot_OA/5); $i++)
for(my $iR = $j[$i-1] +1;
defined $oWkS->MaxCol && $iR < $j[$i]; $iR++)
for(my $iC = $oWkS->MinCol ;
defined $oWkS->MaxCol && $iC <= $oWkS->MaxCol ; $iC++)
my $new_iR = $iR -1 - $j[$i-1] +5*$i;
my $new_iC = $iC + 5*$i ;
if ($new_iR == $nbtot_OA-1 && $new_iC==$nbtot_OA)last;
if ($new_iR >= $new_iC)
$oWkC = $oWkS->Cells[$iR][$iC];
$valeur_density[$new_iR][$new_iC] = $oWkC->Val;
$valeur_density[$new_iC][$new_iR] =
$valeur_density[$new_iR][$new_iC];
#print ("$valeur_density[0][7]\n");
print ("Assigning Mulliken population coefficients from the excel file\n");
##########################
### INITIALISATION DES VALEURS_MULPOP
###########################
$j[0]= $nbtot_OA;
for ($i = 1; $i < ($nbtot_OA/5); $i++)
$j[$i] = $j[0] + 1 + $j[$i-1] - $i*5;
for( my $oWkS = 2 ) $oWkS = $oBook->Worksheet[2];
for(my $iR = $oWkS->MinRow ;
defined $oWkS->MaxRow && $iR < $j[0]; $iR++)
for(my $iC = $oWkS->MinCol ;
defined $oWkS->MaxCol && $iC <= $oWkS->MaxCol ; $iC++)
if ($iR >= $iC)
$oWkC = $oWkS->Cells[$iR][$iC];
$valeur_mulpop[$iR][$iC] = $oWkC->Val;
$valeur_mulpop[$iC][$iR] = $valeur_mulpop[$iR][$iC];
#print ("$iR $iC $valeur_mulpop[$iR][$iC]\n");
for ($i = 1; $i < ($nbtot_OA/5); $i++)
for(my $iR = $j[$i-1] +1;
defined $oWkS->MaxCol && $iR < $j[$i]; $iR++)
for(my $iC = $oWkS->MinCol ;
defined $oWkS->MaxCol && $iC <= $oWkS->MaxCol ;
$iC++)
my $new_iR = $iR -1 - $j[$i-1] +5*$i;
my $new_iC = $iC + 5*$i ;
if ($new_iR == $nbtot_OA-1 &&
$new_iC==$nbtot_OA)last;
if ($new_iR >= $new_iC)
$oWkC = $oWkS->Cells[$iR][$iC];
$valeur_mulpop[$new_iR][$new_iC] = $oWkC->Val;
$valeur_mulpop[$new_iC][$new_iR] =
$valeur_mulpop[$new_iR][$new_iC];
#print ("$new_iR $new_iC
$valeur_mulpop[$new_iR][$new_iC]\n");
#print ("$valeur_mulpop[0][7]\n");
print ("Calculating MO overlap coefficients from the excel file\n");
##########################
###### CALCUL DES OVERLAP
##############################
for (my $k_atom = 1; $k_atom < $NAtoms; $k_atom++)
#print ("L'atome considéré est $k_atom\n");
for (my $OA = $first_OA[$k_atom] -1 ; $OA < $first_OA[$k_atom+1]-1; $OA++)
#print ("L'OA considéré de l'atome $k_atom est $OA\n");
for (my $xOA = 0; $xOA < $nbtot_OA; $xOA++)
#print ("L'xOA considéré est :$xOA\n");
if ($valeur_density[$OA][$xOA] == 0 || $valeur_mulpop[$OA][$xOA] == 0)
$s[$OA][$xOA]= 0;
else
$s[$OA][$xOA]= $valeur_mulpop[$OA][$xOA] / $valeur_density[$OA][$xOA];
#print (" Le coefficeint d'overlap est: $s[$OA][$xOA]\n");
for (my $k_atom = $NAtoms)
for (my $OA = $first_OA[$k_atom] -1 ; $OA < $nbtot_OA; $OA++)
#print ("L'OA considéré de l'atome $k_atom est $OA\n");
for (my $xOA = 0; $xOA < $nbtot_OA; $xOA++)
#print ("L'xOA considéré est :$xOA\n");
if ($valeur_density[$OA][$xOA] == 0 || $valeur_mulpop[$OA][$xOA] == 0)
$s[$OA][$xOA]= 0;
else
$s[$OA][$xOA]= $valeur_mulpop[$OA][$xOA] / $valeur_density[$OA][$xOA];
#print (" Le coefficeint d'overlap est: $s[$OA][$xOA]\n");
#print (" Le coefficeint d'overlap est: $s[0][7]\n");
print ("Calculating the fukui coefficients\n");
##########################
####### CALCUL DES COEFFICIENTS DE FUKUI
###############################
$fukui[$k_atom-1][$OM]=0;
for (my $k_atom = 1; $k_atom < $NAtoms; $k_atom++)
#print ("L'atome considéré est $k_atom\n");
for (my $OM = 0; $OM < $nbtot_OA ; $OM++)
#print ("L'OM considérée est $OM\n");
for (my $OA = $first_OA[$k_atom] -1; $OA < $first_OA[$k_atom+1]-1; $OA++)
#print ("L'OA considéré de l'atome $k_atom est $OA\n");
for (my $xOA = 0; $xOA < $nbtot_OA; $xOA++)
#print ("L'xOA considéré est :$xOA\n");
$f[$OA][$xOA]=
$valeur_coeff[$OA][$OM]*$valeur_coeff[$xOA][$OM]*$s[$OA][$xOA];
$fukui[$k_atom-1][$OM]+= $f[$OA][$xOA];
for (my $k_atom = $NAtoms)
for (my $OM = 0; $OM < $nbtot_OA ; $OM++)
#print ("L'OM considérée est $OM\n");
for (my $OA = $first_OA[$k_atom] -1 ; $OA < $nbtot_OA; $OA++)
#print ("L'OA considéré de l'atome $k_atom est $OA\n");
for (my $xOA = 0; $xOA < $nbtot_OA; $xOA++)
#print ("L'xOA considéré est :$xOA\n");
$f[$OA][$xOA]=
$valeur_coeff[$OA][$OM]*$valeur_coeff[$xOA][$OM]*$s[$OA][$xOA];
$fukui[$k_atom-1][$OM]+= $f[$OA][$xOA];
$om= $OM + 1;
#print ("Le coefficient de Fukui pour l'atome $k_atom sur l'orbitale $om est:
$fukui[$k_atom-1][$OM]\n");
print ("Writing fukui coefficients in text file\n");
##########################
###### ECRITURE DES COEFF DE FUKUI DANS UN FICHIER TEXTE
##############################
unless (open(OUTPUT, ">>Fukui_Coeff.txt")) die ("Cannot open file Fukui_Coeff.txt\n")
select (OUTPUT);
for (my $om =1; $om <= $nbtot_OA; $om++)
print ("$om ");
for (my $k_atom = 1; $k_atom <= $NAtoms; $k_atom++)
$atom= $k_atom;
$a=$fukui[$k_atom-1][$om-1];
printf (" % .4f ", $a );
print (" \n");
close (OUTPUT);
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