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Added checking for chemical formula in perl-qt3.

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This commit is contained in:
salman 2015-10-12 16:43:02 +02:00
parent d438ba41dd
commit cf9777c507
2 changed files with 9 additions and 4 deletions
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10
trimsp/src/TrimSPGUI/TrimSPGUI.pl
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@ -2388,6 +2388,12 @@ sub CreateInpFile
my $Comp = layerTable->text($i-1,0); my $Comp = layerTable->text($i-1,0);
$All{$LComp} = $Comp; $All{$LComp} = $Comp;
my %LElComp=Chem::parse_formula($Comp); my %LElComp=Chem::parse_formula($Comp);
foreach my $key (keys %LElComp) {
# Check if composition is understood
if ($key eq "" || Chem::Zof($key) eq "") {
$Check++;
}
}
if ($Comp eq "") {$Check++;} if ($Comp eq "") {$Check++;}
# Densities of layers # Densities of layers
@ -2403,8 +2409,8 @@ sub CreateInpFile
if ($d eq "") {$Check++;} if ($d eq "") {$Check++;}
# Sanity check, is the layer supposed to have value? are they all there? # Sanity check, is the layer supposed to have value? are they all there?
if ($Check!=0) { if ($Check!=0 ) {
my $ErrMsg="Error: Layer $i is empty. Expecting it to be defined!\n"; my $ErrMsg="Error: Bad chemical formula in Layer $i.\nPleach check!\n";
print STDERR $ErrMsg; print STDERR $ErrMsg;
my $HelpWindow = Qt::MessageBox::information( this, "Error!",$ErrMsg); my $HelpWindow = Qt::MessageBox::information( this, "Error!",$ErrMsg);
return "ERROR"; return "ERROR";

3
trimsp/src/TrimSPGUI4/TrimSPGUI4.pm
View File

@ -363,8 +363,7 @@ sub CreateInpFile
# Check if composition is understood # Check if composition is understood
if ($key eq "" || Chem::Zof($key) eq "") { if ($key eq "" || Chem::Zof($key) eq "") {
$Check++; $Check++;
} }
} }
if ($Comp eq "") {$Check++;} if ($Comp eq "") {$Check++;}
# Write composition to results file header # Write composition to results file header