LMU/musrsim
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Fixed some bugs and cleaned up the code.

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This commit is contained in:
salman
2015-08-27 15:50:33 +02:00
parent 8948566ea2
commit 1dff2798a1
1 changed files with 15 additions and 8 deletions
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23
trimsp/src/TrimSPGUI4/TrimSPGUI4.pm
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@ -359,7 +359,11 @@ sub CreateInpFile
my $Comp = this->{ui}->layerTable->item($i-1,0)->text(); my $Comp = this->{ui}->layerTable->item($i-1,0)->text();
$All{$LComp} = $Comp; $All{$LComp} = $Comp;
my %LElComp=Chem::parse_formula($Comp); my %LElComp=Chem::parse_formula($Comp);
foreach my $key (keys %LElComp) {if ($key eq "") {$Check++;}} foreach my $key (keys %LElComp) {
if ($key eq "") {
$Check++;
}
}
if ($Comp eq "") {$Check++;} if ($Comp eq "") {$Check++;}
# Write composition to results file header # Write composition to results file header
@ -393,19 +397,23 @@ sub CreateInpFile
if ($Sum==0) {$Sum=1;} if ($Sum==0) {$Sum=1;}
my @Els = keys %LElComp; my @Els = keys %LElComp;
#print join("--",@Els)."\n";
my $El="";
for (my $NEl=1;$NEl<=5;$NEl++) { for (my $NEl=1;$NEl<=5;$NEl++) {
if ($NEl <= $#Els) { my $El = "";
if ($#Els >= $NEl-1) {
$El = $Els[$NEl-1]; $El = $Els[$NEl-1];
} }
my $LEkey = "L".$i."EL"; my $LEkey = "L".$i."EL";
my $ElZ = Chem::Zof($El); my $ElZ = Chem::Zof($El);
my $ElW = Chem::Massof($El); my $ElW = Chem::Massof($El);
my $ElC = $LElComp{$El}/$Sum;
my $ElE = Chem::Elastof($El); my $ElE = Chem::Elastof($El);
my $ElC = 0;
my $El030 = 30; my $El030 = 30;
if ($El eq "") { $El030 = 0.0;} if ($El) {
$ElC = $LElComp{$El}/$Sum;
} else {
$El030 = 0.0;
}
$All{$LEkey."Z".$NEl}=sprintf("%8.4f",$ElZ); $All{$LEkey."Z".$NEl}=sprintf("%8.4f",$ElZ);
$All{$LEkey."W".$NEl}=sprintf("%8.4f",$ElW); $All{$LEkey."W".$NEl}=sprintf("%8.4f",$ElW);
@ -571,7 +579,6 @@ sub StartSequenceOne
} }
$iScan++; $iScan++;
print "iScan=".$iScan."\n"; print "iScan=".$iScan."\n";
} }
} else { } else {
# For a single run # For a single run
@ -695,7 +702,7 @@ sub OpenFile
my $Attrib=""; my $Attrib="";
foreach my $line (@lines) { foreach my $line (@lines) {
# Remove white spaces # Remove white spaces
# $line =~ s/\s+//g; $line =~ s/\s+//g;
my @InitPar = split (/=/,$line); my @InitPar = split (/=/,$line);
# Check it is not empty or title line # Check it is not empty or title line
if ($InitPar[0] || $InitPar[1]) { if ($InitPar[0] || $InitPar[1]) {