/
CHILD.pl
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/
CHILD.pl
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#!/usr/bin/perl
print"SUBROUTINE CHILD.pl OK \n";
sub child{
# to allow child optimization: see AUTO_ADAPT.pl
$sumoperator=$param{PROBA_CROSS}/2+$param{PROBA_MUT};
#foreach $j ($param{ELITISM}..$param{POP}-1){
$j=$param{ELITISM};
while($j <= ($param{POP}-1)){
# fill $molchild[]=$mol[] and $molpingchild[]=$molping[];
$molchild[$j]="";
$molpingchild[$j]="";
$operator=int(rand($sumoperator))+1;
$success=0;
$nbessaimax=1000;
#remark: $poids from mol0 mol1 ... not ordered !
# /////////////////////////////////////////////////////////////////////////////////////////////
# /////////////////////////////////////////////////////////////////////////////////////////////
#$param{PROBA_CROSS is divided by 2 to take account for both children
if($param{POP} >= 2 && $operator <= ($param{PROBA_CROSS}/2) && $param{LONGGEN}!=1){
#crossover
#first parent
$m1=-1;
$nbessai=0;
while (($m1 == -1 || $mol[$m1]!~/-/) && $nbessai <= $nbessaimax){ # au moins une liaison !
$nbessai++;
$nb2=rand($sumpoids);
$m1=0;
$sumpar=$poids[0];
while ($nb2>$sumpar){
$m1++;
$sumpar=$sumpar+$poids[$m1];
};
};
if($nbessai < $nbessaimax){
#second parent
$m2=-1;
$nbessai2=0;
while (($m2 == -1 || $mol[$m2]!~/-/ || $m2==$m1) && $nbessai2 <= $nbessaimax){
$nbessai2++;
$nb2=rand($sumpoids);
$m2=0;
$sumpar=$poids[0];
while ($nb2>$sumpar){
$m2++;
$sumpar=$sumpar+$poids[$m2];
};
};
if($nbessai2 < $nbessaimax && $mol[$m1]=~/-/ && $mol[$m2]=~/-/){
print "\nparent1= $m1 and parent2= $m2 \n";
# split parent 1
#dvt
#$mol[$m1]="1*1-2*2_2*3-3*6_2*4-4*5_3*7-5*8_5*9-6*10";
#$molping[$m1]="24 1 8 125 10 3";
#$mol[$m1]="1*1-2*1_2*1-3*6_3*3-4*6_1*1-5*1";
#$molping[$m1]=" 2 2 1 1 6 ";
$fgt=$mol[$m1];
$fgtping=$molping[$m1];
@getfgt=split('_',$fgt);
$break=int(rand(@getfgt));
#dvt
#$break=1;
#print "\nmol$m1 $fgt / $fgtping\n";
#print "break $break : $getfgt[$break]\n";
&separate;
#@child1 new numbering scheme for 1st fragment
#@child2 new numbering scheme for 2nd fragment
#$childping1 and $childping2 no of legos
@cross1="";
@cross1b="";
if($param{SCAFFOLD} ne '0' && $childping2=~/ 0 /){
@cross1=@child2;
@cross1b=@child1;
$crossping1=$childping2;
$crossping1b=$childping1;
#$op_where[$j]="$getfgt4[$m1fgt2-1]";#from &separate
}
else{
@cross1=@child1;
@cross1b=@child2;
$crossping1=$childping1;
$crossping1b=$childping2;
#$op_where[$j]="$getfgt4[$m1fgt1-1]";#from &separate
};
# split parent 2
#dvt
#$mol[$m2]="1*5-2*5_1*3-3*1_2*3-4*6_4*3-5*1";
#$molping[$m2]=" 3 3 6 1 5";
$fgt=$mol[$m2];
$fgtping=$molping[$m2];
@getfgt=split('_',$fgt);
$break=int(rand(@getfgt));
#print "\nmol$m2 $fgt / $fgtping\n";
#print "break $break : $getfgt[$break]\n";
#dvt
#$break=3;
&separate;
@cross2="";
@cross2b="";
if($param{SCAFFOLD} ne '0' && $childping2=~/ 0 /){
@cross2=@child2;
@cross2b=@child1;
$crossping2=$childping2;
$crossping2b=$childping1;
#$op_where[$j]=$op_where[$j]."_$getfgt4[$m1fgt1-1]"; #from &separate
}
else{
@cross2=@child1;
@cross2b=@child2;
$crossping2=$childping1;
$crossping2b=$childping2;
#$op_where[$j]=$op_where[$j]."_$getfgt4[$m1fgt2-1]"; #from &separate
};
## First child
# combine @cross1 and @cross2b (2 and 1b are not used so far)
$longtab=@cross1;
if($longtab==1){
$molpingchild[$j]=$crossping1;
}
elsif($longtab > 1){
$molpingchild[$j]=$crossping1;
foreach $k (1..@cross1-1){
if($molchild[$j] eq ""){
$molchild[$j]=$cross1[$k];
}
else{
$molchild[$j]=$molchild[$j]."_".$cross1[$k];
};
};
};
#print "partial: molchild: $molchild[$j] / $molpingchild[$j]\n";
@getfgt=split(' ',$molpingchild[$j]);
$nbfgt=@getfgt;
# connect 1 from cross1 to 1 from cross2b
@getfgt2=split('\*',$cross2b[0]);
$p1=$getfgt2[0]+$nbfgt;
if($molchild[$j] eq ""){
$molchild[$j]=$cross1[$k]."-".$p1."*$getfgt2[1]";
}
else{
$molchild[$j]=$molchild[$j]."_".$cross1[$k]."-".$p1."*$getfgt2[1]";
};
$molpingchild[$j]=$molpingchild[$j]." ".$crossping2b;
foreach $k (1..@cross2b-1){
@getfgt2=split('-',$cross2b[$k]);
@getfgt3=split('\*',$getfgt2[0]);
@getfgt5=split('\*',$getfgt2[1]);
$p1=$getfgt3[0]+$nbfgt;
$p2=$getfgt5[0]+$nbfgt;
$molchild[$j]=$molchild[$j]."_".$p1."*$getfgt3[1]"."-".$p2."*$getfgt5[1]";
};
$molpingchild[$j]=~s/ / /g;
$scorepopchild[$j]="not yet calculated";
print "molchild[$j]: $molchild[$j] / $molpingchild[$j] (score=$scorepopchild[$j])\n";
$op_which[$j]="crossover";
if($scorepop[$m1] >= $scorepop[$m2]){
$op_scorep[$j]=$scorepop[$m1];
}
else{
$op_scorep[$j]=$scorepop[$m2];
};
## second child
#combine @cross2 and @cross1b
# next child
$j++;
$molchild[$j]="";
$molpingchild[$j]="";
$longtab=@cross2;
if($longtab==1){
$molpingchild[$j]=$crossping2;
}
elsif($longtab > 1){
$molpingchild[$j]=$crossping2;
foreach $k (1..@cross2-1){
if($molchild[$j] eq ""){
$molchild[$j]=$cross2[$k];
}
else{
$molchild[$j]=$molchild[$j]."_".$cross2[$k];
};
};
};
#print "partial: molchild: $molchild[$j] / $molpingchild[$j]\n";
@getfgt=split(' ',$molpingchild[$j]);
$nbfgt=@getfgt;
# connect 1 from cross2 to 1 from cross1b
@getfgt2=split('\*',$cross1b[0]);
$p1=$getfgt2[0]+$nbfgt;
if($molchild[$j] eq ""){
$molchild[$j]=$cross2[$k]."-".$p1."*$getfgt2[1]";
}
else{
$molchild[$j]=$molchild[$j]."_".$cross2[$k]."-".$p1."*$getfgt2[1]";
};
$molpingchild[$j]=$molpingchild[$j]." ".$crossping1b;
foreach $k (1..@cross1b-1){
@getfgt2=split('-',$cross1b[$k]);
@getfgt3=split('\*',$getfgt2[0]);
@getfgt5=split('\*',$getfgt2[1]);
$p1=$getfgt3[0]+$nbfgt;
$p2=$getfgt5[0]+$nbfgt;
$molchild[$j]=$molchild[$j]."_".$p1."*$getfgt3[1]"."-".$p2."*$getfgt5[1]";
};
$molpingchild[$j]=~s/ / /g;
$scorepopchild[$j]="not yet calculated";
print "molchild[$j]: $molchild[$j] / $molpingchild[$j] (score=$scorepopchild[$j])\n";
$success=1;
$op_which[$j]="crossover";
if($scorepop[$m1] >= $scorepop[$m2]){
$op_scorep[$j]=$scorepop[$m1];
}
else{
$op_scorep[$j]=$scorepop[$m2];
};
}
else{
print "Select MUTATION: crossover failed in parent2 selection\n";
};
}
else{
print "Select MUTATION: crossover failed in parent1 selection\n";
};
};
# /////////////////////////////////////////////////////////////////////////////////////////////
# /////////////////////////////////////////////////////////////////////////////////////////////
$successm=0;
if($operator > $param{PROBA_CROSS}/2 || $success==0){
if($operator <= $param{PROBA_CROSS}/2){
print "Select MUTATION: crossover not available Parameter POP = $param{POP} (must be >= 2)\n" if($param{POP} < 2);
print "Select MUTATION: crossover not available Parameter LONGGEN = $param{LONGGEN} (must be 0 or > 1)\n" if($param{LONGGEN}==1);
};
#mutation
#first parent
$nb2=rand($sumpoids);
$m1=0;
$sumpar=$poids[0];
while ($nb2>$sumpar){
$m1++;
$sumpar=$sumpar+$poids[$m1];
};
#print "parent1= $m1\n";
$fgt=$mol[$m1];
$fgtping=$molping[$m1];
@getsize=split(' ',$fgtping);
$sizefgt=@getsize;
#$probai can be modulated by autoadapt
$typemutation=$proba1+$proba2+$proba3+$proba4;
$quelmut=int(rand($typemutation))+1;
if($quelmut <= $proba1){
$nb2=1;
}
elsif($quelmut <= ($proba1+$proba2)){
$nb2=2;
}
elsif($quelmut <= ($proba1+$proba2+$proba3)){
$nb2=3;
}
else{
$nb2=4;
};
if($nb2==2 && $param{LONGGEN}==$sizefgt && $param{LONGGEN} > 0){
$nb2=3;
};
#dvt
#$nb2=2;
#$nb2=1 suppress one fgt/part
#$nb2=2 add one fgt
#$nb2=3 replace one fgt
#$nb2=4 either permutation of 2 substituents or move one substituent on another place
# or scramble around fgt with more than one <POINT>
####################################
if($nb2==1){ #suppress one fragment, keep unchanged if nbfgt == 1
print "\nsuppress fragment(s) into mol$m1 $fgt / $fgtping (score=$scorepop[$m1])\n";
@getfgt=split('_',$fgt);
$longtabsup=@getfgt;
if($optimischild){
#try all possibilities
$bestscore=0;
$bestmolpingchild="";
$bestmolchild="";
$besti=0;
foreach $bri (0..$longtabsup-1){
$break=$bri;
&separate;
@mut1="";
@mut2="";
$mutping1="";
$mutping2="";
@mut1=@child1;
$mutping1=$childping1;
@mut2=@child2;
$mutping2=$childping2;
foreach $brj (1..2){
$molchild[$j]="";
$molpingchild[$j]="";
if($brj==1){
@mut="";
@mut=@mut1;
$mutping=$childping1;
#$op_where[$j]="$getfgt4[$m1fgt1-1]"; # from &separate
}
else{
@mut="";
@mut=@mut2;
$mutping=$childping2;
#$op_where[$j]="$getfgt4[$m1fgt2-1]"; # from &separate
};
if($param{SCAFFOLD} eq '0' || ($param{SCAFFOLD} ne '0' && $mutping=~/ 0 /)){
$longtab=@mut;
if($longtab==1){
$molpingchild[$j]=$mutping;
$molchild[$j]=$mut[0];
}
else{
$molpingchild[$j]=$mutping;
foreach $k (1..@mut-1){
if($molchild[$j] eq ""){
$molchild[$j]=$mut[$k];
}
else{
$molchild[$j]=$molchild[$j]."_".$mut[$k];
};
};
};
$molpingchild[$j]=~s/ / /g;
#Build, Optimis and Score this child
print "test $molchild[$j] / $molpingchild[$j]\n";
&bos($j,"child");
if(-e "mol.sdf" && !-z "mol.sdf"){
$besti++;
print "child besti $besti score=$score[$ranking[1]]\n";
if($bestscore < $score[$ranking[1]]){
$bestscore=$score[$ranking[1]];
$bestmolchild=$molchild[$j];
$bestmolpingchild=$molpingchild[$j];
};
};
};
};#foreach $brj
};#foreach $bri
};
if($optimischild && $bestmolchild ne ""){
$successm=1;
$molchild[$j]=$bestmolchild;
$molpingchild[$j]=$bestmolpingchild;
$scorepopchild[$j]=$bestscore;
print "Child $j ($besti tests): select $molchild[$j] / $molpingchild[$j] (score=$scorepopchild[$j])\n";
}
elsif($optimischild==0 || $bestmolchild eq ""){
# random
$molchild[$j]="";
$molpingchild[$j]="";
@getfgt=split('_',$fgt);
$break=int(rand(@getfgt));
&separate;
print "keep the more complex => child1: @child1 / $childping1 ; child2: @child2 / $childping2\n";
$longtab=@child1;
$longtab2=@child2;
if(($param{SCAFFOLD} eq '0' && $longtab >= $longtab2) || ($param{SCAFFOLD} ne '0' && $childping1=~/ 0 /)){
@mut="";
@mut=@child1; #keep first part
$mutping=$childping1;
#$op_where[$j]="$getfgt4[$m1fgt1-1]"; # from &separate
}
else{
@mut="";
@mut=@child2; #keep second part
$mutping=$childping2;
#$op_where[$j]="$getfgt4[$m1fgt2-1]"; # from &separate
};
$longtab=@mut;
if($longtab==1){
$molpingchild[$j]=$mutping;
$molchild[$j]=$mut[0];
}
else{
$molpingchild[$j]=$mutping;
foreach $k (1..@mut-1){
if($molchild[$j] eq ""){
$molchild[$j]=$mut[$k];
}
else{
$molchild[$j]=$molchild[$j]."_".$mut[$k];
};
};
};
$molpingchild[$j]=~s/ / /g;
$scorepopchild[$j]="not yet calculated";
if($molchild[$j] eq ""){
print "\nWarning! suppress one fragment in mol$m1 failed !\n";
}
else{
$successm=1;
print "molchild[$j] (random): select $molchild[$j] / $molpingchild[$j] (score=$scorepopchild[$j])\n";
};
};
#STUDIES on operator efficiency
$op_which[$j]="suppress";
$op_scorep[$j]=$scorepop[$m1];
if($successm){
$op_where[$j]="";
@brique=split(' ',$fgtping);
$testbrique=" ".$molpingchild[$j]." ";
foreach $briquei (0..@brique-1){
# which lego has been removed
if($testbrique!~/ $brique[$briquei] /){
$op_where[$j]=$op_where[$j]." ".$brique[$briquei];
};
};
};
####################################
}
elsif($nb2==2){ #add one fragment as in initialize pop in MAIN. if no free anchor: keep unchanged
$molchild[$j]="";
$molpingchild[$j]="";
#try all possibilities
$bestscore=0;
$bestmolpingchild="";
$bestmolchild="";
$besti=0;
#preliminary test
$tmpa=&getfreeanchor($fgt,$fgtping); #null if no free anchor !
if($tmpa eq ""){
print "\nadd one fragment into mol$m1 $fgt / $fgtping failed: no free anchor\n";
}
else{
print "\nadd one fragment into mol$m1 $fgt / $fgtping (score=$scorepop[$m1])\n";
@getfgt=split(' ',$fgtping);
$newfgt=@getfgt;
$newfgt++;
if($optimischild){
#dvt
#print "Add: subset created from privileged legos\n";
$tmpmol=&getlego("any");
$tmpmol=~s/(.*)\*(.*)/$1/;
$tmpb=$newfgt."*".$2;
print "try and score lego no $tmpmol at anchor position $2 -> fgt number $newfgt in molchild$j\n";
#try all free anchor
$listtmpa=&getfreeanchor($fgt,$fgtping,"list");
@getlistfreeanchor=split(' ',$listtmpa);
foreach $brj (0..@getlistfreeanchor-1){
#new lego each time ?
#$tmpmol=&getlego("any");
#$tmpmol=~s/(.*)\*(.*)/$1/;
#$tmpb=$newfgt."*".$2;
#print "try and score lego no $tmpmol at anchor position $2 -> fgt number $newfgt in molchild$j\n";
if($newfgt==2){
$molchild[$j]=$getlistfreeanchor[$brj]."-".$tmpb;
$molpingchild[$j]=$fgtping." $tmpmol";
}
else{
$molchild[$j]=$fgt."_".$getlistfreeanchor[$brj]."-".$tmpb;
$molpingchild[$j]=$fgtping." $tmpmol";
};
#Build, Optimis and Score this child
print "$molchild[$j] / $molpingchild[$j]\n";
&bos($j,"child");
if(-e "mol.sdf" && !-z "mol.sdf"){
$besti++;
print "child besti $besti score=$score[$ranking[1]]\n";
if($bestscore < $score[$ranking[1]]){
$bestscore=$score[$ranking[1]];
$bestmolchild=$molchild[$j];
$bestmolpingchild=$molpingchild[$j];
};
};
};
};#$optimischild
if($optimischild && $bestmolchild ne ""){
$successm=1;
$molchild[$j]=$bestmolchild;
$molpingchild[$j]=$bestmolpingchild;
$scorepopchild[$j]=$bestscore;
print "Child $j ($besti tests): select $molchild[$j] / $molpingchild[$j] (score=$scorepopchild[$j])\n";
}
elsif($optimischild==0 || $bestmolchild eq ""){
# random
$molchild[$j]="";
$molpingchild[$j]="";
#print "no lego bring >= $pcvumax \%: try random selection\n" if($bestmolchild eq "" && $optimischild==1 && $nbdiff!=0);
#print "difference in GC = 0 -> try random selection\n" if($nbdiff==0 && $optimischild==1);
$tmpmol=&getlego("any");
$tmpmol=~s/(.*)\*(.*)/$1/;
$tmpb=$newfgt."*".$2;
print "select lego $tmpmol at anchor position $2 (from anchors $points[$tmpmol])-> fgt number $newfgt in molchild[$j]\n";
if($newfgt==2){
$molchild[$j]=$fgt."-".$tmpb;
$molpingchild[$j]=$fgtping." $tmpmol";
}
else{
$molchild[$j]=$fgt."_".$tmpa."-".$tmpb;
$molpingchild[$j]=$fgtping." $tmpmol";
};
$scorepopchild[$j]="not yet calculated";
if($molchild[$j] eq ""){
print "\nWarning! add one fragment into mol$m1 $fgt / $fgtping failed\n";
}
else{
$successm=1;
print "molchild[$j] (random): select $molchild[$j] / $molpingchild[$j] (score=$scorepopchild[$j])\n";
};
};
}; #if($tmpa eq "")
#STUDIES on operator efficiency
$op_which[$j]="add";
$op_scorep[$j]=$scorepop[$m1];
if($successm){
$op_where[$j]="";
@brique=split(' ',$molpingchild[$j]);
$testbrique=" ".$fgtping." ";
foreach $briquei (0..@brique-1){
# which lego has been added:
if($testbrique!~/ $brique[$briquei] /){
$op_where[$j]=$op_where[$j]." ".$brique[$briquei];
};
};
};
####################################
}
elsif($nb2==3){ #replace one fragment
print "\nreplace one fragment into mol$m1 $fgt / $fgtping (score=$scorepop[$m1])\n";
$molchild[$j]="";
$molpingchild[$j]="";
#try all possibilities
$bestscore=0;
$bestmolchild="";
$bestmolpingchild="";
$besti=0;
if($optimischild){
@getfgt=split(' ',$fgtping);
$longtabreplace=@getfgt;
$brmlower=0;
foreach $brm ($brmlower..$longtabreplace-1){
$molchild[$j]="";
$molpingchild[$j]="";
$selectfgt=$brm; #position $selectfgt and fgt no ($selectfgt+1)
@getfgt=split(' ',$fgtping);
$selectnolego=$getfgt[$selectfgt];#lego no $selectnolego
$selectfgtinmol=$selectfgt+1; #fragment number in mol[]
if($param{SCAFFOLD} ne '0' && $selectnolego==0){
print "replace this fragment into mol$m1 $fgt / $fgtping failed, scaffold lego 0 cannot be replaced !\n";
}
else{
#$op_where[$j]="$selectnolego";
#constraint = number of occupied anchors
$whichfgtbis=" ".$fgt." ";
$whichfgtbis=~s/-/ /g;
$whichfgtbis=~s/_/ /g;
$car=$whichfgtbis;
$selectfgt2=$selectfgt+1;
$nocc=$car=~s/ $selectfgt2\*/ $selectfgt2\*/g;
$constraint=$nocc; # constraint on anchors
print "replace fgt no $selectfgtinmol (lego $selectnolego, $typelego[$selectnolego] anchors and $constraint substituted) with new fgt of the minimal number of $constraint anchors\n";
if($param{LEGODB}){
print "get similar lego $selectfgtinmol, $fgt, $fgtping\n";
$tmpmol=&getsimilarlego($selectfgtinmol,$fgt,$fgtping);
}
else{
$tmpmol=&getlego($constraint);
$tmpmol=~s/(.*)\*(.*)/$1/;
};
if($tmpmol ne ""){
print "select new lego $tmpmol ($typelego[$tmpmol] anchors: $points[$tmpmol])\n";
@getfgt=split(' ',$fgtping);
$getfgt[$selectfgt]=$tmpmol;
$molpingchild[$j]=join(' ',@getfgt);
@listpoint=split(' ',$points[$tmpmol]);
@getfgt=split('_',$fgt);
foreach $k (0..@getfgt-1){
@getfgt2=split('-',$getfgt[$k]);
foreach $l (0..@getfgt2-1){
@getfgt3=split('\*',$getfgt2[$l]);
if($getfgt3[0] == $selectfgtinmol){
$vu=-1;
foreach $m (0..@listpoint-1){
if($vu==-1 && $listpoint[$m] ne ""){
$vu=$listpoint[$m];
$listpoint[$m]="";
};
};
$getfgt3[1]=$vu;
print "warning inconsistencies with anchors ?\n" if($vu==-1);
};
$getfgt2[$l]=$getfgt3[0]."*".$getfgt3[1];
};
$getfgt[$k]=join('-',@getfgt2);
};
$molchild[$j]=join('_',@getfgt);
#Build, Optimis and Score this child
print "$molchild[$j] / $molpingchild[$j]\n";
&bos($j,"child");
if(-e "mol.sdf" && !-z "mol.sdf"){
$besti++;
print "child besti $besti score=$score[$ranking[1]]\n";
if($bestscore < $score[$ranking[1]]){
$bestscore=$score[$ranking[1]];
$bestmolchild=$molchild[$j];
$bestmolpingchild=$molpingchild[$j];
};
};
};#if($tmpmol ne "")
};# if($param{SCAFFOLD} ne '0' && $selectnolego==0)
}; #foreach $brm
};#if($optimischild)
if($optimischild && $bestmolchild ne ""){
$successm=1;
$molchild[$j]=$bestmolchild;
$molpingchild[$j]=$bestmolpingchild;
$scorepopchild[$j]=$bestscore;
print "Child $j ($besti tests): select $molchild[$j] / $molpingchild[$j] (score=$scorepopchild[$j])\n";
}
elsif($optimischild==0 || $bestmolchild eq ""){
# random
$molchild[$j]="";
$molpingchild[$j]="";
#print "no lego bring >= $pcvumax \%: try random selection\n" if($bestmolchild eq "" && $optimischild==1 && $nbdiff!=0);
#print "difference in GC = 0 -> try random selection\n" if($nbdiff==0 && $optimischild==1);
@getfgt=split(' ',$fgtping);
$longtab=@getfgt;
$selectfgt=int(rand(@getfgt)); #position $selectfgt and fgt no ($selectfgt+1)
$selectnolego=$getfgt[$selectfgt];
$selectfgtinmol=$selectfgt+1; #fragment number in mol[]
if($param{SCAFFOLD} ne '0'){
if($longtab > 1){
while($selectnolego==0){
$selectfgt=int(rand(@getfgt));
$selectnolego=$getfgt[$selectfgt];
$selectfgtinmol=$selectfgt+1; #fragment number in mol[]
};
}
else{
print "replace one fragment into mol$m1 $fgt / $fgtping failed, scaffold lego 0 cannot be replaced !\n";
};
};
if($selectnolego != 0){
$whichfgtbis=" ".$fgt." ";
$whichfgtbis=~s/-/ /g;
$whichfgtbis=~s/_/ /g;
$car=$whichfgtbis;
$selectfgt2=$selectfgt+1;
$nocc=$car=~s/ $selectfgt2\*/ $selectfgt2\*/g;
$constraint=$nocc;
print "replace fgt no $selectfgtinmol (lego $selectnolego, $typelego[$selectnolego] anchors and $constraint substituted) with new fgt of the minimal number of $constraint anchors\n";
$tmpmol=&getlego($constraint);
$tmpmol=~s/(.*)\*(.*)/$1/;
if($tmpmol ne ""){
print "select new lego $tmpmol ($typelego[$tmpmol] anchors: $points[$tmpmol])\n";
@getfgt=split(' ',$fgtping);
$getfgt[$selectfgt]=$tmpmol;
$molpingchild[$j]=join(' ',@getfgt);
@listpoint=split(' ',$points[$tmpmol]);
@getfgt=split('_',$fgt);
foreach $k (0..@getfgt-1){
@getfgt2=split('-',$getfgt[$k]);
foreach $l (0..@getfgt2-1){
@getfgt3=split('\*',$getfgt2[$l]);
if($getfgt3[0] == $selectfgtinmol){
$vu=-1;
foreach $m (0..@listpoint-1){
if($vu==-1 && $listpoint[$m] ne ""){
$vu=$listpoint[$m];
$listpoint[$m]="";
};
};
$getfgt3[1]=$vu;
print "warning inconsistencies with anchors ?\n" if($vu==-1);
};
$getfgt2[$l]=$getfgt3[0]."*".$getfgt3[1];
};
$getfgt[$k]=join('-',@getfgt2);
};
$molchild[$j]=join('_',@getfgt);
$scorepopchild[$j]="not yet calculated";
};#if($tmpmol ne "")
};#if($selectnolego != 0){
if($molchild[$j] eq ""){
print "\nWarning! replace one fragment into mol$m1 $fgt / $fgtping failed\n";
}
else{
$successm=1;
print "molchild[$j] (random): select $molchild[$j] / $molpingchild[$j] (score=$scorepopchild[$j])\n";
};
};
#STUDIES on operator efficiency
$op_which[$j]="replace";
$op_scorep[$j]=$scorepop[$m1];
if($successm){
$op_where[$j]="";
@brique=split(' ',$molpingchild[$j]);
$testbrique=" ".$fgtping." ";
foreach $briquei (0..@brique-1){
# which lego has been added:
if($testbrique!~/ $brique[$briquei] /){
$op_where[$j]=$op_where[$j]." ".$brique[$briquei];
};
};
};
####################################
}
elsif($nb2==4){ #permutation of one or several fragment
print "\npermutation of fragments into mol$m1 $fgt / $fgtping (score=$scorepop[$m1])\n";
#try $nbtestpermut possibilities
$bestscore=0;
$bestmolpingchild="";
$bestmolchild="";
$besti=0;
$molchild[$j]="";
$molpingchild[$j]="";
@getfgt=split(' ',$fgtping);
$longtab=@getfgt;
if($longtab > 1){
foreach $permuti (1..$nbtestpermut){
@getfgt=split(' ',$fgtping);
$selectfgt=int(rand(@getfgt)); #position $selectfgt and fgt no ($selectfgt+1)
$selectnolego=$getfgt[$selectfgt];
$constraint=$typelego[$selectnolego];
$selectfgt++; # no of fgt in mol$i
print "change the position of fgt no $selectfgt = lego $selectnolego (anchors= $points[$selectnolego])\n";
if($constraint==1 && $longtab > 1){
#print "find another fgt with only one substituant\n";
# try to find another fgt with only one substituant
$whichfgtbis=" ".$fgt." ";
$whichfgtbis=~s/-/ /g;
$whichfgtbis=~s/_/ /g;
$forceend=0;
$vu=-1;
while($forceend < 10000 && $vu==-1){
$selectfgt2=int(rand(@getfgt));
$selectfgt2++;
$car=$whichfgtbis;
$nocc=$car=~s/ $selectfgt2\*/ $selectfgt2\*/g;
if($nocc==1 && $selectfgt2 != $selectfgt){
$vu=$selectfgt2-1; # $vu = indice
};
$forceend++;
};
#dvt
#$vu=-1;
if($vu != -1){
@listpoint=split(' ',$points[$selectnolego]); #constraint==1 then $listpoint[0] is the anchor no
$selectnolego2=$getfgt[$vu];
$selectfgt2=$vu+1;
@getfgt=split('_',$fgt);
foreach $k (0..@getfgt-1){
@getfgt2=split('-',$getfgt[$k]);
foreach $l (0..@getfgt2-1){
@getfgt3=split('\*',$getfgt2[$l]);
$anchor2=$getfgt3[1] if($getfgt3[0]== $selectfgt2);
};
};
print "permutation with terminal fgt no $selectfgt2 anchor $anchor2\n";
foreach $k (0..@getfgt-1){
@getfgt2=split('-',$getfgt[$k]);
foreach $l (0..@getfgt2-1){
@getfgt3=split('\*',$getfgt2[$l]);
if($getfgt3[0]== $selectfgt){
$getfgt3[0]=$selectfgt2;
$getfgt3[1]=$anchor2;
}
elsif($getfgt3[0]==$selectfgt2){
$getfgt3[0]=$selectfgt;
$getfgt3[1]=$listpoint[0];
};
$getfgt2[$l]=$getfgt3[0]."*".$getfgt3[1];
};
$getfgt[$k]=join('-',@getfgt2);
};
$molchild[$j]=join('_',@getfgt);
$molpingchild[$j]=$fgtping;
if($optimischild){
#Build, Optimis and Score this child
print "test $molchild[$j] / $molpingchild[$j]\n";
&bos($j,"child");
if(-e "mol.sdf" && !-z "mol.sdf"){
$besti++;
print "child besti $besti score=$score[$ranking[1]]\n";
if($bestscore < $score[$ranking[1]]){
$bestscore=$score[$ranking[1]];
$bestmolchild=$molchild[$j];
$bestmolpingchild=$molpingchild[$j];
};
};
}
else{
$scorepopchild[$j]="not yet calculated";
};
#$op_where[$j]=$selectnolego."_".$selectnolego2;
}
else{
#failed to find another fgt with only one substituant thus search for a new anchor in mol$i where to bond $selectnolego
print "Cannot find fgt with only one substituant: search a new anchor point\n";
$tmpa=&getfreeanchor($fgt,$fgtping);
$tmpa=~s/(.*)\*(.*)/$1/;
$tmpanchor=$2;
if($tmpa eq "" || $tmpa == $selectfgt){ #null or only 1 fgt
print "no free anchor, moving of fgt failed ($tmpa)\n";
}
else{
print "free anchor in mol$m1 $tmpa (anchor $tmpanchor)\n";
@listpoint=split(' ',$points[$selectnolego]);#$listpoint[0] is the anchor no
@getfgt=split('_',$fgt);
foreach $k (0..@getfgt-1){
$supp=0;
@getfgt2=split('-',$getfgt[$k]);
foreach $l (0..@getfgt2-1){
@getfgt3=split('\*',$getfgt2[$l]);
if($getfgt3[0]== $selectfgt){
$supp=1;
};
};
$getfgt[$k]="" if($supp);
};
$molchild[$j]=join('_',@getfgt);
$molchild[$j]=~s/^_//;
if($molchild[$j] eq ""){
$molchild[$j]=$tmpa."*".$tmpanchor."-".$selectfgt."*".$listpoint[0];
}
else{
$molchild[$j]=$molchild[$j]."_".$tmpa."*".$tmpanchor."-".$selectfgt."*".$listpoint[0];
};
$molpingchild[$j]=$fgtping;
if($optimischild){
#Build, Optimis and Score this child
print "test $molchild[$j] / $molpingchild[$j]\n";
&bos($j,"child");
if(-e "mol.sdf" && !-z "mol.sdf"){
$besti++;
print "child besti $besti score=$score[$ranking[1]]\n";
if($bestscore < $score[$ranking[1]]){
$bestscore=$score[$ranking[1]];
$bestmolchild=$molchild[$j];
$bestmolpingchild=$molpingchild[$j];
};
};
}
else{
$scorepopchild[$j]="not yet calculated";
};
#$op_where[$j]=$selectnolego;
};
};
}#if($constraint==1 && $longtab > 1){
else{# scramble substitution pattern
print "scramble around fragment $selectfgt\n";
@listpoint=split(' ',$points[$selectnolego]);
@getfgt=split('_',$fgt);
foreach $k (0..@getfgt-1){
@getfgt2=split('-',$getfgt[$k]);
foreach $l (0..@getfgt2-1){
@getfgt3=split('\*',$getfgt2[$l]);
if($getfgt3[0] == $selectfgt){
$vu=-1;
while($vu==-1){
$nb3=int(rand($constraint));
if($listpoint[$nb3] ne ""){
$vu=$listpoint[$nb3];
$listpoint[$nb3]="";
};
};
$getfgt3[1]=$vu;
#print "select randomly anchor $vu\n";
print "warning inconsistencies with anchors ?\n" if($vu==-1);
};
$getfgt2[$l]=$getfgt3[0]."*".$getfgt3[1];
};
$getfgt[$k]=join('-',@getfgt2);