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Added more materials to the density database.

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This commit is contained in:
salman 2013-03-13 14:38:23 +00:00
parent 0afa7182b9
commit 326031c73c
3 changed files with 88 additions and 10 deletions
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84
trimsp/src/TrimSPGUI/Chem.pm
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@ -643,19 +643,101 @@ sub Densities {
"Bi2Se3",7.51, "Bi2Se3",7.51,
"N2",1.145, "N2",1.145,
"ZnO",5.61, "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, "SiO2",2.65,
"TiO2",4.26, "TiO2",4.26,
"KTaO3",6.967, "KTaO3",6.967,
"LaAlO3",6.70, "LaAlO3",6.70,
"Al2O3",3.98, "Al2O3",3.98,
"SrTiO3",5.12, "SrTiO3",5.12,
"SrLaGaO4",6.389,
"SrLaAlO4",5.924,
"NbSe2",6.30, "NbSe2",6.30,
"MgO",3.58, "MgO",3.58,
"YBa2Cu3O7",6.54, "YBa2Cu3O7",6.54,
"GaAs",5.32, "GaAs",5.32,
"Si",2.33,
"Mn12-Acetate",1.65, "Mn12-Acetate",1.65,
"C60",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}; return $Densities{$Compound};

4
trimsp/src/TrimSPGUI/TrimSPGUI.pl
View File

@ -1,6 +1,6 @@
# Form implementation generated from reading ui file 'TrimSPGUI.ui' # Form implementation generated from reading ui file 'TrimSPGUI.ui'
# #
# Created: Tue Mar 12 10:01:24 2013 # Created: Wed Mar 13 15:36:56 2013
# by: The PerlQt User Interface Compiler (puic) # by: The PerlQt User Interface Compiler (puic)
# #
# WARNING! All changes made in this file will be lost! # WARNING! All changes made in this file will be lost!
@ -3177,11 +3177,9 @@ sub findDensity
my $Compound = sender() -> text(); my $Compound = sender() -> text();
# See if you have the density # See if you have the density
my $Density=Chem::Densities($Compound); my $Density=Chem::Densities($Compound);
if ($Density ne "") {
# If the density is in the database submit it # If the density is in the database submit it
my $rho = child($rhoSender); my $rho = child($rhoSender);
$rho -> setText($Density); $rho -> setText($Density);
}
} }

2
trimsp/src/TrimSPGUI/TrimSPGUI.ui.h
View File

@ -1022,9 +1022,7 @@ void TrimSPGUI::findDensity()
my $Compound = sender() -> text(); my $Compound = sender() -> text();
# See if you have the density # See if you have the density
my $Density=Chem::Densities($Compound); my $Density=Chem::Densities($Compound);
if ($Density ne "") {
# If the density is in the database submit it # If the density is in the database submit it
my $rho = child($rhoSender); my $rho = child($rhoSender);
$rho -> setText($Density); $rho -> setText($Density);
} }
}