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The chemical formula from the GUI (qt3) will be added to the _Seq_Results.dat file header and used by the root macro when plotting the fractions.

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salman
2015-09-03 12:00:52 +02:00
parent 48d276dbc3
commit cf1611c6e5
1 changed files with 18 additions and 1 deletions
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19
trimsp/src/TrimSPGUI/TrimSPGUI.ui.h
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@ -602,8 +602,25 @@ void TrimSPGUI::StartSequenceOne()
# $cmd="mv -f $FILENAME.* ".$All{"Path"};
# system($cmd);
}
# An easy way to keep track of chemical formula is to replace impL_i by the corresponding chemical formula of layer i
open (INF,q{<}, "fort.33" );
my @lines = <INF>;
close(INF);
my $all_lines = join("",@lines);
for (my $i=1;$i<=$All{"NL"};$i++){
my $LComp = "L".$i."Comp";
my $chem_formula = $All{"$LComp"};
my $place_holder = "impL".$i;
$all_lines =~ s/$place_holder/$chem_formula/g;
}
my $seq_file = $All{"FNPre"}."_Seq_Results.dat";
open (SEQF,q{>}, "$seq_file" );
print SEQF $all_lines;
close(SEQF);
# Move the fort.33 file into the subdirectory and change its name
$cmd="rm -f eingabe1.inp; mv -f fort.33 ".$All{"Path"}."/".$All{"FNPre"}."_Seq_Results.dat";
$cmd="rm -f eingabe1.inp; rm -f fort.33";
system($cmd);
$Progress=100;
Progress->setProgress($Progress);