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Added more materials to the density database.

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This commit is contained in:
salman 2013-03-13 14:41:38 +00:00
parent 326031c73c
commit 1e2591db24
4 changed files with 101 additions and 21 deletions
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86
trimsp/src/TrimSPGUI4/Chem.pm
View File

@ -637,25 +637,107 @@ sub Stopicru {
sub Densities {
# Database of densities for different compounds
my ($Compound) = @_;
my %Densities = (
"NbN",8.47,
"Bi2Se3",7.51,
"N2",1.145,
"ZnO",5.61,
"ZnSe",5.26,
"ZnS",4.09,
"ZrO",6.0,
"Gd3Ga5O12",7.08,
"MgAl2O4",3.60,
"NdGaO3",7.57,
"YAlO3",4.88,
"Y3Al5O12",4.55,
"LiF",2.60,
"CaF2",3.18,
"BaFe",4.83,
"MgF2",3.18,
"SiO2",2.65,
"TiO2",4.26,
"KTaO3",6.967,
"LaAlO3",6.70,
"Al2O3",3.98,
"SrTiO3",5.12,
"SrLaGaO4",6.389,
"SrLaAlO4",5.924,
"NbSe2",6.30,
"MgO",3.58,
"YBa2Cu3O7",6.54,
"GaAs",5.32,
"Si",2.33,
"Mn12-Acetate",1.65,
"C60",1.65,
"Li",0.53,
"Be",1.85,
"B",2.34,
"C",2.26,
"Na",0.97,
"Mg",1.74,
"Al",2.7,
"Si",2.33,
"K",0.86,
"Ca",1.55,
"Sc",2.99,
"Ti",4.54,
"V",6.11,
"Cr",7.19,
"Mn",7.43,
"Fe",7.87,
"Co",8.9,
"Ni",8.9,
"Cu",8.96,
"Zn",7.13,
"Ga",5.91,
"Ge",5.32,
"Se",4.79,
"Sr",2.54,
"Y",4.47,
"Zr",6.51,
"Nb",8.57,
"Mo",10.22,
"Tc",11.5,
"Ru",12.37,
"Rh",12.41,
"Pd",12.02,
"Ag",10.5,
"Cd",8.65,
"In",7.31,
"Sn",7.31,
"Sb",6.68,
"Te",6.24,
"I",4.93,
"Ba",3.59,
"La",6.15,
"Ce",6.77,
"Pr",6.77,
"Nd",7.01,
"Sm",7.52,
"Eu",5.24,
"Gd",7.9,
"Tb",8.23,
"Dy",8.55,
"Ho",8.8,
"Er",9.07,
"Yb",6.9,
"Lu",9.84,
"Hf",13.31,
"Ta",16.65,
"W",19.35,
"Re",21.04,
"Os",22.6,
"Ir",22.4,
"Pt",21.45,
"Au",19.32,
"Hg",13.55,
"Tl",11.85,
"Pb",11.35,
"Bi",9.75,
"Po",9.3,
"Th",11.72,
"Pa",15.4,
"U",18.95,
"",""
);
return $Densities{$Compound};

6
trimsp/src/TrimSPGUI4/TrimSPGUI4.pm
View File

@ -985,11 +985,9 @@ sub findDensity()
my $Compound = this->sender()->text();
# See if you have the density
my $Density=Chem::Densities($Compound);
if ($Density ne "") {
# If the density is in the database submit it
my $rho = child("Qt::LineEdit",$rhoSender);
$rho->setText($Density);
}
my $rho = child("Qt::LineEdit",$rhoSender);
$rho->setText($Density);
}
# Subroutine: keep for tests and debugging

2
trimsp/src/TrimSPGUI4/TrimSPGUI4.ui
View File

@ -1758,7 +1758,7 @@
<attribute name="title">
<string>Configure</string>
</attribute>
<widget class="QWidget" name="layoutWidget">
<widget class="QWidget" name="layoutWidget2">
<property name="geometry">
<rect>
<x>10</x>

28
trimsp/src/TrimSPGUI4/Ui_TrimSPGUI4.pm
View File

@ -5,7 +5,7 @@
#################################################################################
## Form generated from reading UI file 'TrimSPGUI4.ui'
##
## Created: Thu Feb 7 16:51:02 2013
## Created: Thu Feb 7 17:19:56 2013
## by: Qt User Interface Compiler version 4.8.4
##
## WARNING! All changes made in this file will be lost when recompiling UI file!
@ -566,8 +566,8 @@ sub configTab {
return shift->{configTab};
}
sub layoutWidget1 {
return shift->{layoutWidget1};
sub layoutWidget2 {
return shift->{layoutWidget2};
}
sub verticalLayout_2 {
@ -1456,11 +1456,11 @@ sub setupUi {
my $configTab = Qt::Widget( );
$self->{configTab} = $configTab;
$configTab->setObjectName( "configTab" );
my $layoutWidget1 = Qt::Widget( $configTab );
$self->{layoutWidget1} = $layoutWidget1;
$layoutWidget1->setObjectName( "layoutWidget1" );
$layoutWidget1->setGeometry( Qt::Rect(10, 31, 671, 101) );
my $verticalLayout_2 = Qt::VBoxLayout( $layoutWidget1 );
my $layoutWidget2 = Qt::Widget( $configTab );
$self->{layoutWidget2} = $layoutWidget2;
$layoutWidget2->setObjectName( "layoutWidget2" );
$layoutWidget2->setGeometry( Qt::Rect(10, 31, 671, 101) );
my $verticalLayout_2 = Qt::VBoxLayout( $layoutWidget2 );
$self->{verticalLayout_2} = $verticalLayout_2;
$verticalLayout_2->setSpacing( 6 );
$verticalLayout_2->setMargin( 11 );
@ -1470,7 +1470,7 @@ sub setupUi {
$self->{horizontalLayout} = $horizontalLayout;
$horizontalLayout->setSpacing( 6 );
$horizontalLayout->setObjectName( "horizontalLayout" );
my $label_2 = Qt::Label( $layoutWidget1 );
my $label_2 = Qt::Label( $layoutWidget2 );
$self->{label_2} = $label_2;
$label_2->setObjectName( "label_2" );
my $sizePolicy9 = Qt::SizePolicy( Qt::SizePolicy::Fixed(), Qt::SizePolicy::Preferred() );
@ -1484,13 +1484,13 @@ sub setupUi {
$horizontalLayout->addWidget( $label_2 );
my $trimbin = Qt::LineEdit( $layoutWidget1 );
my $trimbin = Qt::LineEdit( $layoutWidget2 );
$self->{trimbin} = $trimbin;
$trimbin->setObjectName( "trimbin" );
$horizontalLayout->addWidget( $trimbin );
my $trimBinBrowse = Qt::PushButton( $layoutWidget1 );
my $trimBinBrowse = Qt::PushButton( $layoutWidget2 );
$self->{trimBinBrowse} = $trimBinBrowse;
$trimBinBrowse->setObjectName( "trimBinBrowse" );
@ -1503,7 +1503,7 @@ sub setupUi {
$self->{horizontalLayout_2} = $horizontalLayout_2;
$horizontalLayout_2->setSpacing( 6 );
$horizontalLayout_2->setObjectName( "horizontalLayout_2" );
my $label_3 = Qt::Label( $layoutWidget1 );
my $label_3 = Qt::Label( $layoutWidget2 );
$self->{label_3} = $label_3;
$label_3->setObjectName( "label_3" );
$sizePolicy9->setHeightForWidth( $label_3->sizePolicy()->hasHeightForWidth() );
@ -1513,13 +1513,13 @@ sub setupUi {
$horizontalLayout_2->addWidget( $label_3 );
my $pathTrimGUI = Qt::LineEdit( $layoutWidget1 );
my $pathTrimGUI = Qt::LineEdit( $layoutWidget2 );
$self->{pathTrimGUI} = $pathTrimGUI;
$pathTrimGUI->setObjectName( "pathTrimGUI" );
$horizontalLayout_2->addWidget( $pathTrimGUI );
my $guiPathBrowse = Qt::PushButton( $layoutWidget1 );
my $guiPathBrowse = Qt::PushButton( $layoutWidget2 );
$self->{guiPathBrowse} = $guiPathBrowse;
$guiPathBrowse->setObjectName( "guiPathBrowse" );