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TrimSPGUI ported to Perl-Qt4. Still needs testing.

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GNU GENERAL PUBLIC LICENSE
Version 3, 29 June 2007
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<http://www.gnu.org/philosophy/why-not-lgpl.html>.

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trimsp/TrimSPGUI4/Chem.pm Normal file
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# This file is part of TrimSPGUI.
#
# TrimSPGUI is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# TrimSPGUI is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with Foobar. If not, see <http://www.gnu.org/licenses/>.
#
# Copyright 2009 by Zaher Salman and the LEM Group.
package Chem;
sub parse_formula {
my ($formula) = @_;
# print STDOUT "formula=$formula\n";
my (%elements);
#check balancing
return %elements if (!ParensBalanced($formula));
# replace other grouping with normal parens
$formula =~ tr/<>{}[]/()()()/;
# get rid of any spaces
$formula =~ s/\s+//g;
# perform macro expansion
foreach (keys(%macros)) {
$formula =~ s/$_/$macros{$_}/g;
}
# determine initial compound coeficent
my $coef = ($formula =~ s/^(\d+\.?\d*)//) ? $1 : 1.0;
# recursively process rest of formula
return internal_formula_parser($formula, $coef, %elements);
}
sub internal_formula_parser {
use Text::Balanced qw(extract_bracketed);
my ($formula, $coef, %form) = @_;
my $tmp_coef;
my ($extract, $remainder, $prefix) =
extract_bracketed($formula, '()', '[^(]*');
if (defined($extract) and $extract ne '') {
$extract =~ s/^\((.*)\)$/$1/;
if ($remainder =~ s/^(\d+\.?\d*)(.*)$/$2/) {
$tmp_coef = $1 * $coef;
} else {
$tmp_coef = $coef;
}
# get formula of prefix ( it has no parens)
%form = add_formula_strings($prefix, $coef, %form) if ($prefix ne '');
# check remainder for more parens
%form = internal_formula_parser($remainder, $coef, %form)
if ($remainder ne '');
# check extract for more parens
%form =
internal_formula_parser($extract, $tmp_coef, %form);
## we already know this is ne ''
} else { # get formula of complete string
%form = add_formula_strings($remainder, $coef, %form)
if ($remainder ne '');
}
return %form;
}
sub add_formula_strings {
my ($formula, $coef, %elements) = @_;
# print "Getting Formula of $formula\n";
$formula =~ /^(?:([A-Z][a-z]*)(\d+\.?\d*)?)+$/o # XXX new
or die "Invalid Portion of Formula $formula";
while ($formula =~ m/([A-Z][a-z]*)(\d+\.?\d*)?/go) { # XXX new
my ($elm, $count) = ($1, $2);
$count = 1 unless defined $count;
if (defined $elements{$elm}) {
$elements{$elm} += $count * $coef;
} else {
$elements{$elm} = $count * $coef;
}
}
return %elements;
}
sub ParensBalanced {
my ($form) = @_;
my @stack = ();
my %pairs = (
'<' => '>',
'{' => '}',
'[' => ']',
'(' => ')'
);
while ($form =~ m/([<>(){}\]\[])/go) {
my $current = $1;
if ($current =~ /[<({\[]/) {
push(@stack, $current);
next;
}
return 0 if (scalar(@stack) == 0);
return 0 if ($current ne $pairs{ pop @stack});
}
return @stack ? 0 : 1;
}
sub Zof {
my ($El) = @_;
my %ElementsZ = (
"Muon",1,
"Li8", 3,
"B12", 5,
"H",1,
"He", 2,
"Li", 3,
"Be", 4,
"B", 5,
"C", 6,
"N", 7,
"O", 8,
"F", 9,
"Ne", 10,
"Na", 11,
"Mg", 12,
"Al", 13,
"Si", 14,
"P", 15,
"S", 16,
"Cl", 17,
"Ar", 18,
"K", 19,
"Ca", 20,
"Sc", 21,
"Ti", 22,
"V", 23,
"Cr", 24,
"Mn", 25,
"Fe", 26,
"Co", 27,
"Ni", 28,
"Cu", 29,
"Zn", 30,
"Ga", 31,
"Ge", 32,
"As", 33,
"Se", 34,
"Br", 35,
"Kr", 36,
"Rb", 37,
"Sr", 38,
"Y", 39,
"Zr", 40,
"Nb", 41,
"Mo", 42,
"Tc", 43,
"Ru", 44,
"Rh", 45,
"Pd", 46,
"Ag", 47,
"Cd", 48,
"In", 49,
"Sn", 50,
"Sb", 51,
"Te", 52,
"I", 53,
"Xe", 54,
"Cs", 55,
"Ba", 56,
"La", 57,
"Ce", 58,
"Pr", 59,
"Nd", 60,
"Pm", 61,
"Sm", 62,
"Eu", 63,
"Gd", 64,
"Tb", 65,
"Dy", 66,
"Ho", 67,
"Er", 68,
"Tm", 69,
"Yb", 70,
"Lu", 71,
"Hf", 72,
"Ta", 73,
"W", 74,
"Re", 75,
"Os", 76,
"Ir", 77,
"Pt", 78,
"Au", 79,
"Hg", 80,
"Tl", 81,
"Pb", 82,
"Bi", 83,
"Po", 84,
"At", 85,
"Rn", 86,
"Fr", 87,
"Ra", 88,
"Ac", 89,
"Th", 90,
"Pa", 91,
"U", 92,
"", 0.0000
);
return $ElementsZ{$El};
}
sub Massof {
my ($El) = @_;
my %ElementsA = (
"Muon",0.113,
"Li8", 8.0,
"B12", 12.0,
"H", 1.00800,
"He", 4.00300,
"Li", 6.93900,
"Be", 9.01200,
"B", 10.81100,
"C", 12.01100,
"N", 14.00700,
"O", 15.99900,
"F", 18.99800,
"Ne", 20.18300,
"Na", 22.99000,
"Mg", 24.31200,
"Al", 26.98200,
"Si", 28.08600,
"P", 30.97400,
"S", 32.06400,
"Cl", 35.45300,
"Ar", 39.94800,
"K", 39.10200,
"Ca", 40.08000,
"Sc", 44.95600,
"Ti", 47.90000,
"V", 50.94200,
"Cr", 51.99600,
"Mn", 54.93800,
"Fe", 55.84700,
"Co", 58.93300,
"Ni", 58.71000,
"Cu", 63.54000,
"Zn", 65.37000,
"Ga", 69.72000,
"Ge", 72.59000,
"As", 74.92200,
"Se", 78.96000,
"Br", 79.90900,
"Kr", 83.80000,
"Rb", 85.47000,
"Sr", 87.62000,
"Y", 88.90500,
"Zr", 91.22000,
"Nb", 92.90600,
"Mo", 95.94000,
"Tc", 98.00000,
"Ru", 101.07000,
"Rh", 102.90500,
"Pd", 106.40000,
"Ag", 107.87000,
"Cd", 112.40000,
"In", 114.82000,
"Sn", 118.69000,
"Sb", 121.75000,
"Te", 127.60000,
"I", 126.90400,
"Xe", 131.30000,
"Cs", 132.90500,
"Ba", 137.34000,
"La", 138.91000,
"Ce", 140.12000,
"Pr", 140.90700,
"Nd", 144.24001,
"Pm", 147.00000,
"Sm", 150.35001,
"Eu", 151.96001,
"Gd", 157.25000,
"Tb", 158.92400,
"Dy", 162.50000,
"Ho", 164.92999,
"Er", 167.25999,
"Tm", 168.93401,
"Yb", 173.03999,
"Lu", 174.97000,
"Hf", 178.49001,
"Ta", 180.94800,
"W", 183.85001,
"Re", 186.20000,
"Os", 190.20000,
"Ir", 192.20000,
"Pt", 195.09000,
"Au", 196.96700,
"Hg", 200.59000,
"Tl", 204.37000,
"Pb", 207.19000,
"Bi", 208.98000,
"Po", 210.00000,
"At", 210.00000,
"Rn", 222.00000,
"Fr", 223.00000,
"Ra", 226.00000,
"Ac", 227.00000,
"Th", 232.03799,
"Pa", 231.00000,
"U", 238.03000,
"", 0.0000
);
return $ElementsA{$El};
}
sub Dichteof {
my ($El) = @_;
my %Dichte = (
"H", 0.08,
"He", 0.12,
"Li", 0.53,
"Be", 1.85,
"B", 2.35,
"C", 3.51,
"N", 1.03,
"O", 2.00,
"F", 1.11,
"Ne", 1.50,
"Na", 0.97,
"Mg", 1.74,
"Al", 2.70,
"Si", 2.33,
"P", 1.00,
"S", 2.07,
"Cl", 2.03,
"Ar", 1.77,
"K", 0.86,
"Ca", 1.54,
"Sc", 2.99,
"Ti", 4.51,
"V", 6.09,
"Cr", 7.14,
"Mn", 7.44,
"Fe", 7.87,
"Co", 8.89,
"Ni", 8.91,
"Cu", 8.92,
"Zn", 7.14,
"Ga", 5.91,
"Ge", 5.32,
"As", 5.72,
"Se", 4.19,
"Br", 3.14,
"Kr", 3.10,
"Rb", 1.53,
"Sr", 2.63,
"Y", 4.47,
"Zr", 6.51,
"Nb", 8.58,
"Mo", 10.28,
"Tc", 11.49,
"Ru", 12.45,
"Rh", 12.41,
"Pd", 12.02,
"Ag", 10.49,
"Cd", 8.64,
"In", 7.31,
"Sn", 7.29,
"Sb", 6.69,
"Te", 6.25,
"I", 4.94,
"Xe", 3.80,
"Cs", 1.90,
"Ba", 3.65,
"La", 6.16,
"Ce", 6.77,
"Pr", 6.48,
"Nd", 7.00,
"Pm", 7.22,
"Sm", 7.54,
"Eu", 5.25,
"Gd", 7.89,
"Tb", 8.25,
"Dy", 8.56,
"Ho", 8.78,
"Er", 9.05,
"Tm", 9.32,
"Yb", 6.97,
"Lu", 9.84,
"Hf", 13.31,
"Ta", 16.68,
"W", 19.26,
"Re", 21.03,
"Os", 22.61,
"Ir", 22.65,
"Pt", 21.45,
"Au", 19.32,
"Hg", 13.55,
"Tl", 11.85,
"Pb", 11.34,
"Bi", 9.80,
"Po", 9.20,
"At", 0.10,
"Rn", 0.10,
"Fr", 0.10,
"Ra", 5.50,
"Ac", 10.07,
"Th", 11.72,
"Pa", 15.37,
"U", 18.97,
"", 0.0000
);
return $Dichte{$El};
}
sub Elastof {
my ($El) = @_;
my %Elast = (
"H", 0.10000,
"He", 0.10000,
"Li", 1.63000,
"Be", 3.32000,
"B", 5.77000,
"C", 7.37000,
"N", 4.92000,
"O", 2.60000,
"F", 0.84000,
"Ne", 0.02000,
"Na", 1.11000,
"Mg", 1.51000,
"Al", 3.39000,
"Si", 4.63000,
"P", 3.43000,
"S", 2.85000,
"Cl", 1.40000,
"Ar", 0.08000,
"K", 0.93000,
"Ca", 1.84000,
"Sc", 3.90000,
"Ti", 4.85000,
"V", 5.31000,
"Cr", 4.10000,
"Mn", 2.92000,
"Fe", 4.28000,
"Co", 4.39000,
"Ni", 4.44000,
"Cu", 3.49000,
"Zn", 1.35000,
"Ga", 2.81000,
"Ge", 3.85000,
"As", 2.96000,
"Se", 2.25000,
"Br", 1.22000,
"Kr", 0.12000,
"Rb", 0.85000,
"Sr", 1.72000,
"Y", 4.37000,
"Zr", 6.25000,
"Nb", 7.57000,
"Mo", 6.82000,
"Tc", 6.85000,
"Ru", 6.74000,
"Rh", 5.75000,
"Pd", 3.89000,
"Ag", 2.95000,
"Cd", 1.16000,
"In", 2.52000,
"Sn", 3.14000,
"Sb", 2.75000,
"Te", 2.23000,
"I", 1.11000,
"Xe", 0.16000,
"Cs", 0.80000,
"Ba", 1.90000,
"La", 4.47000,
"Ce", 4.32000,
"Pr", 3.70000,
"Nd", 3.40000,
"Pm", 0.10000,
"Sm", 2.14000,
"Eu", 1.86000,
"Gd", 4.14000,
"Tb", 4.05000,
"Dy", 3.04000,
"Ho", 3.14000,
"Er", 3.29000,
"Tm", 2.42000,
"Yb", 1.60000,
"Lu", 4.43000,
"Hf", 6.44000,
"Ta", 8.10000,
"W", 8.90000,
"Re", 8.03000,
"Os", 8.17000,
"Ir", 6.94000,
"Pt", 5.84000,
"Au", 3.81000,
"Hg", 0.67000,
"Tl", 1.88000,
"Pb", 2.03000,
"Bi", 2.18000,
"Po", 1.50000,
"At", 0.10000,
"Rn", 0.20000,
"Fr", 0.10000,
"Ra", 1.66000,
"Ac", 4.25000,
"Th", 6.20000,
"Pa", 0.10000,
"U", 5.55000,
"", 0.00000
);
return $Elast{$El};
}
sub Stopicru {
my ($El) = @_;
my %Stopicru = (
"H", "1.25400,1.44000,242.60001,12000.00000,0.11590",
"He", "1.22900,1.39700,484.50000,5873.00000,0.05225",
"Li", "1.41100,1.60000,725.59998,3013.00000,0.04578",
"Be", "2.24800,2.59000,966.00000,153.80000,0.03475",
"B", "2.47400,2.81500,1206.00000,1060.00000,0.02855",
"C", "2.60100,2.60100,1701.00000,1279.00000,0.01638",
"N", "2.95400,3.35000,1683.00000,1900.00000,0.02513",
"O", "2.65200,3.00000,1920.00000,2000.00000,0.02230",
"F", "2.08500,2.35200,2157.00000,2634.00000,0.01816",
"Ne", "1.95100,2.19900,2393.00000,2699.00000,0.01568",
"Na", "2.54200,2.86900,2628.00000,1854.00000,0.01472",
"Mg", "3.79100,4.29300,2862.00000,1009.00000,0.01397",
"Al", "4.15400,4.73900,2766.00000,164.50000,0.02023",
"Si", "4.91400,5.59800,3193.00000,232.70000,0.01419",
"P", "3.23200,3.64700,3561.00000,1560.00000,0.01267",
"S", "3.44700,3.89100,3792.00000,1219.00000,0.01211",
"Cl", "5.30100,6.00800,3969.00000,645.09998,0.01183",
"Ar", "5.73100,6.50000,4253.00000,530.00000,0.01123",
"K", "5.15200,5.83300,4482.00000,545.70001,0.01129",
"Ca", "5.52100,6.25200,4710.00000,553.29999,0.01120",
"Sc", "5.20100,5.88400,4938.00000,560.90002,0.01000",
"Ti", "4.85800,5.48900,5260.00000,651.09998,0.00893",
"V", "4.47900,5.05500,5391.00000,952.29999,0.00912",
"Cr", "3.98300,4.48900,5616.00000,1336.00000,0.00841",
"Mn", "3.46900,3.90700,5725.00000,1461.00000,0.00883",
"Fe", "3.51900,3.96300,6065.00000,1243.00000,0.00778",
"Co", "3.14000,3.53500,6288.00000,1372.00000,0.00736",
"Ni", "3.55300,4.00400,6205.00000,555.09998,0.00876",
"Cu", "3.69600,4.19400,4649.00000,81.13000,0.02242",
"Zn", "4.21000,4.75000,6953.00000,295.20001,0.00681",
"Ga", "5.04100,5.69700,7137.00000,202.60001,0.00673",
"Ge", "5.55400,6.30000,6496.00000,110.00000,0.00969",
"As", "5.32300,6.01200,7611.00000,292.50000,0.00645",
"Se", "5.87400,6.65600,7395.00000,117.50000,0.00768",
"Br", "6.65800,7.53600,7694.00000,222.30000,0.00651",
"Kr", "6.41300,7.24000,11850.00000,153.70000,0.00288",
"Rb", "5.69400,6.42900,8478.00000,292.89999,0.00609",
"Sr", "6.33900,7.15900,8693.00000,330.29999,0.00600",
"Y", "6.40700,7.23400,8907.00000,367.79999,0.00589",
"Zr", "6.73400,7.60300,9120.00000,405.20001,0.00576",
"Nb", "6.90100,7.79100,9333.00000,442.70001,0.00559",
"Mo", "6.42400,7.24800,9545.00000,480.20001,0.00538",
"Tc", "6.79900,7.67100,9756.00000,517.59998,0.00532",
"Ru", "6.10900,6.88700,9966.00000,555.09998,0.00515",
"Rh", "5.92400,6.67700,10180.00000,592.50000,0.00492",
"Pd", "5.23800,5.90000,10380.00000,630.00000,0.00476",
"Ag", "5.34500,6.03800,6790.00000,397.79999,0.01676",
"Cd", "5.81400,6.55400,10800.00000,355.50000,0.00463",
"In", "6.22900,7.02400,11010.00000,370.89999,0.00454",
"Sn", "6.40900,7.22700,11210.00000,386.39999,0.00447",
"Sb", "7.50000,8.48000,8608.00000,348.00000,0.00907",
"Te", "6.97900,7.87100,11620.00000,392.39999,0.00440",
"I", "7.72500,8.71600,11830.00000,394.79999,0.00438",
"Xe", "8.33700,9.42500,10510.00000,269.60001,0.00621",
"Cs", "7.28700,8.21800,12230.00000,399.70001,0.00445",
"Ba", "7.89900,8.91100,12430.00000,402.10001,0.00451",
"La", "8.04100,9.07100,12630.00000,404.50000,0.00454",
"Ce", "7.48800,8.44400,12830.00000,406.89999,0.00442",
"Pr", "7.29100,8.21900,13030.00000,409.29999,0.00430",
"Nd", "7.09800,8.00000,13230.00000,411.79999,0.00418",
"Pm", "6.90900,7.78600,13430.00000,414.20001,0.00406",
"Sm", "6.72800,7.58000,13620.00000,416.60001,0.00398",
"Eu", "6.55100,7.38000,13820.00000,419.00000,0.00388",
"Gd", "6.73900,7.59200,14020.00000,421.39999,0.00386",
"Tb", "6.21200,6.99600,14210.00000,423.89999,0.00372",
"Dy", "5.51700,6.21000,14400.00000,426.29999,0.00363",
"Ho", "5.22000,5.87400,14600.00000,428.70001,0.00350",
"Er", "5.07100,5.70600,14790.00000,433.00000,0.00341",
"Tm", "4.92600,5.54200,14980.00000,433.50000,0.00334",
"Yb", "4.78800,5.38600,15170.00000,435.89999,0.00329",
"Lu", "4.89300,5.50500,15360.00000,438.29999,0.00324",
"Hf", "5.02800,5.65700,15550.00000,440.79999,0.00320",
"Ta", "4.73800,5.32900,15740.00000,443.20001,0.00319",
"W", "4.58700,5.16000,15410.00000,415.29999,0.00341",
"Re", "5.20100,5.85100,16120.00000,441.60001,0.00312",
"Os", "5.07100,5.70400,16300.00000,440.89999,0.00308",
"Ir", "4.94600,5.56300,16490.00000,440.10001,0.00296",
"Pt", "4.47700,5.03400,16670.00000,439.29999,0.00287",
"Au", "4.84400,5.45800,7852.00000,975.79999,0.02077",
"Hg", "4.30700,4.84300,17040.00000,487.79999,0.00288",
"Tl", "4.72300,5.31100,17220.00000,537.00000,0.00291",
"Pb", "5.31900,5.98200,17400.00000,586.29999,0.00287",
"Bi", "5.95600,6.70000,17800.00000,677.00000,0.00266",
"Po", "6.15800,6.92800,17770.00000,586.29999,0.00281",
"At", "6.20300,6.97900,17950.00000,586.29999,0.00278",
"Rn", "6.18100,6.95400,18120.00000,586.29999,0.00275",
"Fr", "6.94900,7.82000,18300.00000,586.29999,0.00274",
"Ra", "7.50600,8.44800,18480.00000,586.29999,0.00273",
"Ac", "7.64800,8.60900,18660.00000,586.29999,0.00270",
"Th", "7.71100,8.67900,18830.00000,586.29999,0.00264",
"Pa", "7.40700,8.33600,19010.00000,586.29999,0.00260",
"U", "7.29000,8.20400,19180.00000,586.29999,0.00267",
"", "0.00000,0.00000,0.00000,0.00000,0.00000"
);
return $Stopicru{$El};
}
1;

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trimsp/TrimSPGUI4/TrimSP Executable file
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#!/bin/bash
# Copyright 2009-2013 by Zaher Salman and the LEM Group.
export TRIMBIN=$HOME/bin/trimsp7l
export PERLLIB=$HOME/LEM/simulation/trimsp/TrimSPGUI4
perl $HOME/LEM/simulation/trimsp/TrimSPGUI4/TrimSPGUI.pl

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trimsp/TrimSPGUI4/TrimSP.cfg Normal file
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[Layers]
numLayer=1
layer1Comp=SrTiO3
layer1rho=5.12
layer1d=200
layer2Comp=
layer2rho=
layer2d=
layer3Comp=
layer3rho=
layer3d=
layer4Comp=
layer4rho=
layer4d=
layer5Comp=
layer5rho=
layer5d=
layer6Comp=
layer6rho=
layer6d=
layer7Comp=
layer7rho=
layer7d=
[ProjectileParameters]
projType=0
numberProj= 10000
z0= 0.00
dz= 10.00
valEnergy= 2000.00
sigEnergy= 450.00
valAngle= 0.00
sigAngle= 15.00
ranSeed= 78741.
[Files]
fileNamePrefix=SrTiO3
workPath=./
[ScanSequence]
scanSeq=
comboScano=
radioList=
scanList=1000,6000,10000
scanListdz=
radioLoop=1
scanFrom=1000
scanTo=28000
scanStep=1000

17
trimsp/TrimSPGUI4/TrimSP.pl Executable file
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@ -0,0 +1,17 @@
#!/usr/bin/perl
use strict;
use warnings;
use QtCore4;
use QtGui4;
use TrimSPGUI4;
sub main {
my $app = Qt::Application(\@ARGV);
my $calculator = TrimSPGUI4();
$calculator->show();
exit $app->exec();
}
exit main();

932
trimsp/TrimSPGUI4/TrimSPGUI4.pm Normal file
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package TrimSPGUI4;
use strict;
#use warnings;
use QtCore4;
use QtGui4;
use QtCore4::isa qw( Qt::MainWindow );
use QtCore4::isa qw( Qt::Widget );
use Ui_TrimSPGUI4;
use QtCore4::slots
# test => [],
ToggleScanSingle => [],
PrepLayers => [],
ProjSmartDefaults => [],
helpAboutAction => [],
helpContentsAction => [],
CollectValues => [],
CreateInpFile => [],
StartSequenceOne => [],
DirectoryBrowse => [],
ConfirmQuit => [],
PlotProfiles => [],
PlotFraction => [],
OpenFile => [],
SaveFile => [],
SaveFileAs => [];
sub NEW {
my ( $class, $parent ) = @_;
$class->SUPER::NEW($parent);
this->{ui} = Ui_TrimSPGUI4->setupUi(this);
# this->statusBar()->addWidget(Qt::Label(this->tr("")));
}
# Function: return widget attribute given its type and name
sub child {
# Take type and name from input
my ( $object, $name ) = @_;
my $Attrib = this->findChildren($object, $name);
$Attrib = @{$Attrib}[0];
# Return handle on widget
return $Attrib
}
# Subroutine: Toggle between scan/single run mode and setup scans tab
sub ToggleScanSingle()
{
# First collect some information
my %All=();
$All{"scanSeq"}=this->{ui}->scanSeq->isChecked();
$All{"comboScan"}=this->{ui}->comboScan->currentIndex();
$All{"scandL"}=this->{ui}->scandL->text();
$All{"numLayer"}=this->{ui}->numLayer->text();
$All{"radioList"}=this->{ui}->radioList->isChecked();
$All{"radioLoop"}=this->{ui}->radioLoop->isChecked();
# Enable everything
this->{ui}->valEnergy->setDisabled(0);
this->{ui}->sigEnergy->setDisabled(0);
this->{ui}->valAngle->setDisabled(0);
this->{ui}->sigAngle->setDisabled(0);
this->{ui}->numberProj->setDisabled(0);
this->{ui}->scandL->setHidden(1);
if ($All{"comboScan"}==5) {
this->{ui}->scandL->setHidden(0);
this->{ui}->scandL->setDisabled(0);
}
# Enable depth increment for Energy scan
if ($All{"radioList"}) {
this->{ui}->scanList->setDisabled(0);
this->{ui}->scanFrom->setDisabled(1);
this->{ui}->scanTo->setDisabled(1);
this->{ui}->scanStep->setDisabled(1);
if ($All{"comboScan"}==0) {
this->{ui}->dzListLabel->setHidden(0);
this->{ui}->scanListdz->setHidden(0);
this->{ui}->dzListLabel->setDisabled(0);
this->{ui}->scanListdz->setDisabled(0);
this->{ui}->dzListLabel->setText("Corresponding depth increment (optional)");
# Enable energy change sigma angle scans
} elsif ($All{"comboScan"}==3) {
this->{ui}->dzListLabel->setHidden(0);
this->{ui}->scanListdz->setHidden(0);
this->{ui}->dzListLabel->setDisabled(0);
this->{ui}->scanListdz->setDisabled(0);
this->{ui}->dzListLabel->setText("Corresponding energy");
} else {
# Otherwise keep it hidden
this->{ui}->dzListLabel->setHidden(1);
this->{ui}->scanListdz->setHidden(1);
this->{ui}->dzListLabel->setDisabled(1);
this->{ui}->scanListdz->setDisabled(1);
}
} elsif ($All{"radioLoop"}) {
this->{ui}->scanList->setDisabled(1);
this->{ui}->scanFrom->setDisabled(0);
this->{ui}->scanTo->setDisabled(0);
this->{ui}->scanStep->setDisabled(0);
this->{ui}->dzListLabel->setHidden(1);
this->{ui}->scanListdz->setHidden(1);
this->{ui}->dzListLabel->setDisabled(1);
this->{ui}->scanListdz->setDisabled(1);
}
# Start by enabling everything on the first tab
this->{ui}->valEnergy->setDisabled(0);
this->{ui}->sigEnergy->setDisabled(0);
this->{ui}->valAngle->setDisabled(0);
this->{ui}->sigAngle->setDisabled(0);
this->{ui}->numberProj->setDisabled(0);
# Also layer thicknesses
for (my $i=1;$i<=7;$i++) {
my $LayerThickName = "layer".$i."d";
my $LayerThickAttrib = child("Qt::LineEdit",$LayerThickName);
$LayerThickAttrib->setDisabled(0);
}
if ($All{"scanSeq"}) {
# Change title of tab to say enabled
this->{ui}->tabs->setTabText(2,"Scans (Enabled)");
# If scanning layer thickness make sure it is actually defined
if ($All{"scandL"} > $All{"numLayer"}) {
Qt::MessageBox::warning( this, "Warning!","Define layers first!");
}
# Disable the appropriate box in the first tab.
if ($All{"comboScan"}==0) {
this->{ui}->valEnergy->setDisabled(1);
} elsif ($All{"comboScan"}==1) {
this->{ui}->sigEnergy->setDisabled(1);
} elsif ($All{"comboScan"}==2) {
this->{ui}->valAngle->setDisabled(1);
} elsif ($All{"comboScan"}==3) {
this->{ui}->sigAngle->setDisabled(1);
} elsif ($All{"comboScan"}==4) {
this->{ui}->numberProj->setDisabled(1);
} elsif($All{"comboScan"}==5) {
my $LayerThickName = "layer".$All{"scandL"}."d";
my $LayerThickAttrib = child("Qt::LineEdit",$LayerThickName);
$LayerThickAttrib->setDisabled(1);
}
} else {
# Otherwise the title of the tab says disabled
this->{ui}->tabs->setTabText(2,"Scans (Disabled)");
}
}
# Subroutine: Enable layers up to required and disable the rest
sub PrepLayers()
{
my %All=();
# Get number of layers to define
$All{"numLayer"}=this->{ui}->numLayer->value();
# Enable required number
for (my $i=2;$i<=7;$i++) {
my $LayerName = "boxL".$i;
my $LayerAttrib = child("Qt::GroupBox",$LayerName);
if ($i<=$All{"numLayer"}) {
$LayerAttrib->setDisabled(0);
} else {
$LayerAttrib->setDisabled(1);
}
}
}
# Subroutine: Set sane default values for projectile energy distribution and angles
sub ProjSmartDefaults()
{
my %All=();
# Get typeof projectile
$All{"projComboBox"}=this->{ui}->projComboBox->currentIndex();
if ($All{"projComboBox"}==0) {
# For a muon set Sigma E=450 eV and Sigman angle=15 degrees by default
this->{ui}->sigEnergy->setText("450");
this->{ui}->sigAngle->setText("15");
} else {
# For Li8 (or ions) set Sigma E=0 eV and Sigam angle=0 degrees by default
this->{ui}->sigEnergy->setText("0");
this->{ui}->sigAngle->setText("0");
}
}
# Function: Returns a hash with all the values collected from the GUI.
sub CollectValues()
{
my %All=();
$All{"numLayer"}=this->{ui}->numLayer->value();
# Collect layers parameters
for (my $i=1;$i<=$All{"numLayer"};$i++) {
my $LComp = "layer".$i."Comp";
my $Lrho="layer".$i."rho";
my $Ld="layer".$i."d";
my $LCompAttrib = child("Qt::LineEdit",$LComp);
my $LrhoAttrib = child("Qt::LineEdit",$Lrho);
my $LdAttrib = child("Qt::LineEdit",$Ld);
$All{"$LComp"}=$LCompAttrib->text();
$All{"$Lrho"}=$LrhoAttrib->text();
$All{"$Ld"}=$LdAttrib->text();
}
# Collect projectile parameters
$All{"projComboBox"}=this->{ui}->projComboBox->currentIndex();
$All{"numberProj"}=this->{ui}->numberProj->text();
if ($All{"numberProj"}==0) {
$All{"numberProj"}=10000;
this->{ui}->numberProj->setText("10000");
}
$All{"z0"}=this->{ui}->z0->text();
$All{"dz"}=this->{ui}->dz->text();
$All{"valEnergy"}=this->{ui}->valEnergy->text();
$All{"sigEnergy"}=this->{ui}->sigEnergy->text();
$All{"valAngle"}=this->{ui}->valAngle->text();
$All{"sigAngle"}=this->{ui}->sigAngle->text();
$All{"ranSeed"}=this->{ui}->ranSeed->text();
# Format projectile parameters
$All{"numberProj"}=sprintf("%8d",$All{"numberProj"});
$All{"z0"}=sprintf("%6.2f",$All{"z0"});
$All{"dz"}=sprintf("%6.2f",$All{"dz"});
$All{"valEnergy"}=sprintf("%11.2f",$All{"valEnergy"});
$All{"sigEnergy"}=sprintf("%8.2f",$All{"sigEnergy"});
$All{"valAngle"}=sprintf("%8.2f",$All{"valAngle"});
$All{"sigAngle"}=sprintf("%8.2f",$All{"sigAngle"});
$All{"ranSeed"}=sprintf("%6.0f.",$All{"ranSeed"});
# Collect the additional parameters
$All{"parEF"}=this->{ui}->parEF->text();
$All{"parESB"}=this->{ui}->parESB->text();
$All{"parSHEATH"}=this->{ui}->parSHEATH->text();
$All{"parERC"}=this->{ui}->parERC->text();
$All{"parRD"}=this->{ui}->parRD->text();
$All{"parCA"}=this->{ui}->parCA->text();
$All{"parKK0"}=this->{ui}->parKK0->text();
$All{"parKK0R"}=this->{ui}->parKK0R->text();
$All{"parKDEE1"}=this->{ui}->parKDEE1->text();
$All{"parKDEE2"}=this->{ui}->parKDEE2->text();
$All{"parIPOT"}=this->{ui}->parIPOT->text();
$All{"parIPOTR"}=this->{ui}->parIPOTR->text();
$All{"parIRL"}=this->{ui}->parIRL->text();
# format additional parameters
$All{"parEF"}=sprintf("%8.2f",$All{"parEF"});
$All{"parESB"}=sprintf("%8.2f",$All{"parESB"});
$All{"parSHEATH"}=sprintf("%8.2f",$All{"parSHEATH"});
$All{"parERC"}=sprintf("%8.2f",$All{"parERC"});
$All{"parRD"}=sprintf("%5.0f.",$All{"parRD"});
$All{"parCA"}=sprintf("%6.2f",$All{"parCA"});
$All{"parKK0"}=sprintf("%3d",$All{"parKK0"});
$All{"parKK0R"}=sprintf("%3d",$All{"parKK0R"});
$All{"parKDEE1"}=sprintf("%3d",$All{"parKDEE1"});
$All{"parKDEE2"}=sprintf("%3d",$All{"parKDEE2"});
$All{"parIPOT"}=sprintf("%3d",$All{"parIPOT"});
$All{"parIPOTR"}=sprintf("%3d",$All{"parIPOTR"});
$All{"parIRL"}=sprintf("%2d",$All{"parIRL"});
# Filenames etc. The filename should not have white spaces
$All{"fileNamePrefix"}=this->{ui}->fileNamePrefix->text();
$All{"fileNamePrefix"}=~ s/\s+//g;
$All{"workPath"}=this->{ui}->workPath->text();
# Scan parameters only if selected
$All{"scanSeq"}=this->{ui}->scanSeq->isChecked();
$All{"comboScan"}=this->{ui}->comboScan->currentIndex();
$All{"scandL"}=this->{ui}->scandL->value();
$All{"radioList"}=this->{ui}->radioList->isChecked();
$All{"radioLoop"}=this->{ui}->radioLoop->isChecked();
$All{"scanList"}=this->{ui}->scanList->text();
# Remove any white spaces
$All{"scanList"} =~ s/\s+//g;
$All{"scanListdz"}=this->{ui}->scanListdz->text();
# Remove any white spaces
$All{"scanListdz"} =~ s/\s+//g;
# These should be numeric
$All{"scanFrom"}=this->{ui}->scanFrom->text();
$All{"scanTo"}=this->{ui}->scanTo->text();
$All{"scanStep"}=this->{ui}->scanStep->text();
$All{"scanFrom"}=1*$All{"scanFrom"};
$All{"scanTo"}=1*$All{"scanTo"};
$All{"scanStep"}=1*$All{"scanStep"};
# Return values to caller
return %All;
}
# Function: Create and return input file for the Trim.SP simulation
# binary
sub CreateInpFile()
{
# use lib '$ENV{HOME}/Projects/TrimSPGUI/Chem';
# push @INC, "$ENV{HOME}/Projects/TrimSPGUI";
use Chem;
# The proper way I think is not to have scan sequences implimented
# here but rather call this multiple times to generate the scan. To
# achieve this, the function CreateInpFile will expect a unique
# thickness for each layer, one energy value, one energy sigma and one
# projectile number. These will be stored in keys layer1/2/3/4/5/6/7d,
# valEnergy, sigEnergy and numberProj, respectively.
# Chemical formulas will be parsed on the fly for each layer. However,
# I will check if all the layers have inputs for composition,
# thickness and density. If not complain and stop :)
# Values of Z,A as well as other needed parameters are obtained from
# Chem.pm.
# This is the form of the input file:
my $TemplateFile=
" ProjZ ProjAM valEnergy sigEnergy valAngle sigAngle parEF parESB parSHEATH parERC
numberProj ranSeed ranSeed ranSeed z0 parRD dz parCA parKK0 parKK0R parKDEE1 parKDEE2 parIPOT parIPOTR parIRL
layer1d layer2d layer3d layer4d layer5d layer6d layer7d layer1rho layer2rho layer3rho layer4rho layer5rho layer6rho layer7rho L1CK L2CK L3CK L4CK L5CK L6CK L7CK
L1ELZ1 L1ELZ2 L1ELZ3 L1ELZ4 L1ELZ5
L1ELW1 L1ELW2 L1ELW3 L1ELW4 L1ELW5
L1ELC1 L1ELC2 L1ELC3 L1ELC4 L1ELC5
L1ELE1 L1ELE2 L1ELE3 L1ELE4 L1ELE5
L10301 L10302 L10303 L10304 L10305
0.0000 0.0000 0.0000 0.0000 0.0000
L1ELST11 L1ELST21 L1ELST31 L1ELST41 L1ELST51
L1ELST12 L1ELST22 L1ELST32 L1ELST42 L1ELST52
L1ELST13 L1ELST23 L1ELST33 L1ELST43 L1ELST53
L1ELST14 L1ELST24 L1ELST34 L1ELST44 L1ELST54
L1ELST15 L1ELST25 L1ELST35 L1ELST45 L1ELST55
L2ELZ1 L2ELZ2 L2ELZ3 L2ELZ4 L2ELZ5
L2ELW1 L2ELW2 L2ELW3 L2ELW4 L2ELW5
L2ELC1 L2ELC2 L2ELC3 L2ELC4 L2ELC5
L2ELE1 L2ELE2 L2ELE3 L2ELE4 L2ELE5
L20301 L20302 L20303 L20304 L20305
0.0000 0.0000 0.0000 0.0000 0.0000
L2ELST11 L2ELST21 L2ELST31 L2ELST41 L2ELST51
L2ELST12 L2ELST22 L2ELST32 L2ELST42 L2ELST52
L2ELST13 L2ELST23 L2ELST33 L2ELST43 L2ELST53
L2ELST14 L2ELST24 L2ELST34 L2ELST44 L2ELST54
L2ELST15 L2ELST25 L2ELST35 L2ELST45 L2ELST55
L3ELZ1 L3ELZ2 L3ELZ3 L3ELZ4 L3ELZ5
L3ELW1 L3ELW2 L3ELW3 L3ELW4 L3ELW5
L3ELC1 L3ELC2 L3ELC3 L3ELC4 L3ELC5
L3ELE1 L3ELE2 L3ELE3 L3ELE4 L3ELE5
L30301 L30302 L30303 L30304 L30305
0.0000 0.0000 0.0000 0.0000 0.0000
L3ELST11 L3ELST21 L3ELST31 L3ELST41 L3ELST51
L3ELST12 L3ELST22 L3ELST32 L3ELST42 L3ELST52
L3ELST13 L3ELST23 L3ELST33 L3ELST43 L3ELST53
L3ELST14 L3ELST24 L3ELST34 L3ELST44 L3ELST54
L3ELST15 L3ELST25 L3ELST35 L3ELST45 L3ELST55
L4ELZ1 L4ELZ2 L4ELZ3 L4ELZ4 L4ELZ5
L4ELW1 L4ELW2 L4ELW3 L4ELW4 L4ELW5
L4ELC1 L4ELC2 L4ELC3 L4ELC4 L4ELC5
L4ELE1 L4ELE2 L4ELE3 L4ELE4 L4ELE5
L40301 L40302 L40303 L40304 L40305
0.0000 0.0000 0.0000 0.0000 0.0000
L4ELST11 L4ELST21 L4ELST31 L4ELST41 L4ELST51
L4ELST12 L4ELST22 L4ELST32 L4ELST42 L4ELST52
L4ELST13 L4ELST23 L4ELST33 L4ELST43 L4ELST53
L4ELST14 L4ELST24 L4ELST34 L4ELST44 L4ELST54
L4ELST15 L4ELST25 L4ELST35 L4ELST45 L4ELST55
L5ELZ1 L5ELZ2 L5ELZ3 L5ELZ4 L5ELZ5
L5ELW1 L5ELW2 L5ELW3 L5ELW4 L5ELW5
L5ELC1 L5ELC2 L5ELC3 L5ELC4 L5ELC5
L5ELE1 L5ELE2 L5ELE3 L5ELE4 L5ELE5
L50301 L50302 L50303 L50304 L50305
0.0000 0.0000 0.0000 0.0000 0.0000
L5ELST11 L5ELST21 L5ELST31 L5ELST41 L5ELST51
L5ELST12 L5ELST22 L5ELST32 L5ELST42 L5ELST52
L5ELST13 L5ELST23 L5ELST33 L5ELST43 L5ELST53
L5ELST14 L5ELST24 L5ELST34 L5ELST44 L5ELST54
L5ELST15 L5ELST25 L5ELST35 L5ELST45 L5ELST55
L6ELZ1 L6ELZ2 L6ELZ3 L6ELZ4 L6ELZ5
L6ELW1 L6ELW2 L6ELW3 L6ELW4 L6ELW5
L6ELC1 L6ELC2 L6ELC3 L6ELC4 L6ELC5
L6ELE1 L6ELE2 L6ELE3 L6ELE4 L6ELE5
L60301 L60302 L60303 L60304 L60305
0.0000 0.0000 0.0000 0.0000 0.0000
L6ELST11 L6ELST21 L6ELST31 L6ELST41 L6ELST51
L6ELST12 L6ELST22 L6ELST32 L6ELST42 L6ELST52
L6ELST13 L6ELST23 L6ELST33 L6ELST43 L6ELST53
L6ELST14 L6ELST24 L6ELST34 L6ELST44 L6ELST54
L6ELST15 L6ELST25 L6ELST35 L6ELST45 L6ELST55
L7ELZ1 L7ELZ2 L7ELZ3 L7ELZ4 L7ELZ5
L7ELW1 L7ELW2 L7ELW3 L7ELW4 L7ELW5
L7ELC1 L7ELC2 L7ELC3 L7ELC4 L7ELC5
L7ELE1 L7ELE2 L7ELE3 L7ELE4 L7ELE5
L70301 L70302 L70303 L70304 L70305
0.0000 0.0000 0.0000 0.0000 0.0000
L7ELST11 L7ELST21 L7ELST31 L7ELST41 L7ELST51
L7ELST12 L7ELST22 L7ELST32 L7ELST42 L7ELST52
L7ELST13 L7ELST23 L7ELST33 L7ELST43 L7ELST53
L7ELST14 L7ELST24 L7ELST34 L7ELST44 L7ELST54
L7ELST15 L7ELST25 L7ELST35 L7ELST45 L7ELST55
";
# Get values from form
my %All = CollectValues();
my $projComboBox=$All{"projComboBox"};
$All{"ProjZ"}=sprintf("%6.2f",Chem::Zof($projComboBox));
$All{"ProjAM"}=sprintf("%6.2f",Chem::Massof($projComboBox));
# This is the flag for checking layers
my $Check=0;
# Loop over layers an create appropriate values
for (my $i=1;$i<=7;$i++){
$Check=0;
# Composition of layers
my $LComp="layer".$i."Comp";
my $LCompAttrib = child("Qt::LineEdit",$LComp);
my $Comp = $LCompAttrib->text();
my %LElComp=Chem::parse_formula($Comp);
if ($Comp eq "") {$Check++;}
# Densities of layers
my $Lrho="layer".$i."rho";
my $LrhoAttrib = child("Qt::LineEdit",$Lrho);
my $rho = 1*$LrhoAttrib->text();
$All{$Lrho}=sprintf("%6.2f",$rho);
if ($rho eq "") {$Check++;}
# Thickness of layers
my $Ld ="layer".$i."d";
my $LdAttrib = child("Qt::LineEdit",$Ld);
my $d = $LdAttrib->text();
$All{$Ld}=sprintf("%8.2f",$d);
if ($d eq "") {$Check++;}
# Sanity check, is the layer supposed to have value? are they all there?
if ($Check!=0 & $i<=$All{"numLayer"}) {
my $ErrMsg="Error: Layer $i is empty. Expecting it to be defined!\n";
print STDERR $ErrMsg;
my $HelpWindow = Qt::MessageBox::information( this, "Error!",$ErrMsg);
return "ERROR";
}
my $tmp = "L".$i."CK";
$All{$tmp}=sprintf("%6.2f",1.0);
my $Sum = 0;
foreach (keys %LElComp) {
$Sum=$Sum+$LElComp{$_};
}
if ($Sum==0) {$Sum=1;}
# print STDOUT "Layer: ".$i."\n";
# print STDOUT "Composition: ".$Comp."\n";
my @Els = keys %LElComp;
for (my $NEl=1;$NEl<=5;$NEl++) {
my $El = $Els[$NEl-1];
my $LEkey = "L".$i."EL";
my $ElZ = Chem::Zof($El);
my $ElW = Chem::Massof($El);
my $ElC = $LElComp{$El}/$Sum;
my $ElE = Chem::Elastof($El);
my $El030 = 30;
if ($El eq "") { $El030 = 0.0;}
# print STDOUT "$El, ElC=$ElC ElZ=$ElZ ElW=$ElW ElE=$ElE\n";
$All{$LEkey."Z".$NEl}=sprintf("%8.4f",$ElZ);
$All{$LEkey."W".$NEl}=sprintf("%8.4f",$ElW);
$All{$LEkey."C".$NEl}=sprintf("%8.4f",$ElC);
$All{$LEkey."E".$NEl}=sprintf("%8.4f",$ElE);
$All{"L".$i."030".$NEl}=sprintf("%8.4f",$El030);
my $ElST = Chem::Stopicru($El);
my @ElSTs = split (/,/,$ElST);
my $j=1;
foreach (@ElSTs) {
$LEkey = "L".$i."ELST".$NEl.$j;
$j++;
$All{$LEkey}=sprintf("%11.6f",$_);
}
}
}
foreach my $key (keys %All) {
# print $key,$All{$key},"\n";
if ($All{$key} ne ""){
$TemplateFile =~ s/$key/$All{$key}/;
# Seed repeats three times
if ($key eq "ranSeed") { $TemplateFile =~ s/$key/$All{$key}/g;}
}
}
return $TemplateFile;
}
# Subroutine: Start the simulation with the current parameters
sub StartSequenceOne()
{
my %All = CollectValues();
my @SValues=();
my @SdzValues=();
my $cmd="";
# Cleanup from old files
if (-e "ausgabe1.inp") {
system("rm -f ausgabe*");
}
my $Progress=0;
if ($All{"scanSeq"}) {
if ($All{"radioList"}) {
@SValues=split(/,/,$All{"scanList"});
@SdzValues=split(/,/,$All{"scanListdz"});
if ($#SValues == $#SdzValues) {$All{"SdzFlag"}=1;}
} elsif ($All{"radioLoop"}) {
for (my $Val=$All{"scanFrom"};$Val<=$All{"scanTo"};$Val=$Val+$All{"scanStep"}) {
@SValues=(@SValues,$Val);
}
}
my $ScanName = "";
my $ScanVar = "";
if ($All{"comboScan"}==0) {
$ScanName = "E";
$ScanVar = "valEnergy";
} elsif ($All{"comboScan"}==1) {
$ScanName = "SigE";
$ScanVar = "sigEnergy";
} elsif ($All{"comboScan"}==2) {
$ScanName = "Angle";
$ScanVar = "valAngle";
} elsif ($All{"comboScan"}==3) {
$ScanName = "SigAngle";
$ScanVar = "sigAngle";
} elsif ($All{"comboScan"}==4) {
$ScanName = "N";
$ScanVar = "numberProj";
} elsif ($All{"comboScan"}==5) {
$ScanName = "Ld".$All{"scandL"};
$ScanVar = "layer".$All{"scandL"}."d";
}
my $ScanAttrib = child("Qt::LineEdit",$ScanVar);
my $iScan=0;
foreach (@SValues) {
$ScanAttrib->setText($_);
if ( $All{"SdzFlag"} == 1) {
if ($All{"comboScan"}==0) {
this->{ui}->dz->setText($SdzValues[$iScan]);
} elsif ($All{"comboScan"}==3) {
this->valEnergy->setText($SdzValues[$iScan]);
}
}
my $eingabe1=CreateInpFile();
if ($eingabe1 eq "ERROR") {return 0;}
my $FILENAME=$All{"fileNamePrefix"}."_".$ScanName.$_;
open (INPF,q{>}, "$FILENAME.inp" );
print INPF $eingabe1;
close(INPF);
# Use windoz version
# system("cp $FILENAME.inp eingabe1.inp; wine TrimSP7L.exe");
# Use Linux version
$Progress=$Progress+90/$#SValues;
this->{ui}->progress->setValue($Progress);
this->{ui}->progress->update();
$cmd = "cp $FILENAME.inp eingabe1.inp; ".$ENV{'TRIMBIN'};
system($cmd);
foreach ("err","out","rge") {
system("mv -f ausgabe1.$_ $FILENAME.$_");
}
# Not needed if work path is changed
# $cmd="mv -f $FILENAME.* ".$All{"workPath"};
# system($cmd);
$iScan++;
}
} else {
# For a single run
my $eingabe1=CreateInpFile();
if ($eingabe1 eq "ERROR") {return 0;}
my $FILENAME=$All{"fileNamePrefix"};
open (INPF,q{>}, "$FILENAME.inp" );
print INPF $eingabe1;
close(INPF);
$Progress=20;
this->{ui}->progress->setValue($Progress);
# Use windoz version
# system("cp $FILENAME.inp eingabe1.inp; wine TrimSP7L.exe");
# Use Linux version
$cmd = "cp $FILENAME.inp eingabe1.inp; ".$ENV{'TRIMBIN'};
system($cmd);
foreach ("err","out","rge") {
system("mv -f ausgabe1.$_ $FILENAME.$_");
}
$Progress=90;
this->{ui}->progress->setValue($Progress);
# If we change work directory this is not needed
# $cmd="mv -f $FILENAME.* ".$All{"workPath"};
# system($cmd);
}
# Move the fort.33 file into the subdirectory and change its name
$cmd="rm -f eingabe1.inp; mv -f fort.33 ".$All{"workPath"}."/".$All{"fileNamePrefix"}."_Seq_Results.dat";
system($cmd);
$Progress=100;
this->{ui}->progress->setValue($Progress);
return 1;
}
# Subroutine: Select or create work directory
sub DirectoryBrowse()
{
my $Path = this->{ui}->workPath->text();
my $FileBrowser = Qt::FileDialog::getExistingDirectory(
this,
"Choose a directory",
$Path,
1);
if ($FileBrowser ne "") {
this->{ui}->workPath->setText($FileBrowser);
}
# Create a subdirectory where all input/output files are saved
my $cmd="";
if (-d $FileBrowser) {
# Directory exists, do nothing
} else {
$cmd="mkdir $FileBrowser";
system($cmd);
}
# Change work directory accordingly
chdir ("$FileBrowser");
}
# Subroutine: Quit dialog with confirmation
sub ConfirmQuit()
{
my $Ans = Qt::MessageBox::question( this, "Quit?","Are you sure you want to quit?","&Yes","&No","",0,1);
if ($Ans==0) {
# Then quit
Qt::Application::exit( 0 );
}
# Otherwize go back
}
# From here it is all menu actions
# Subroutine: Open a configuration file
sub OpenFile()
{
# Types of different input
my %Types = ();
$Types{"numLayer"}="Qt::SpinBox";
$Types{"projComboBox"}="Qt::ComboBox";
$Types{"scanSeq"}="Qt::RadioButton";
$Types{"comboScan"}="Qt::ComboBox";
$Types{"scandL"}="Qt::SpinBox";
$Types{"radioList"}="Qt::RadioButton";
$Types{"scanListdz"}="Qt::LineEdit";
$Types{"radioLoop"}="Qt::RadioButton";
$Types{"scanSeq"}="Qt::GroupBox";
my $file=Qt::FileDialog::getOpenFileName(
this,
"Choose an initialization file",
".",
"Initialization file (.* *.*)");
# If the user gave a valid filename try to read it
if ($file ne "") {
open (INF,q{<},"$file" );
my @lines = <INF>;
close(INF);
my $Attrib="";
foreach my $line (@lines) {
# Remove white spaces
$line =~ s/\s+//g;
my @InitPar = split (/=/,$line);
# Check it is not empty or title line
if ($InitPar[0] || $InitPar[1]) {
if (!$Types{$InitPar[0]}) {
$Types{$InitPar[0]}="Qt::LineEdit";
}
# Get widget by name
$Attrib = child($Types{$InitPar[0]},$InitPar[0]);
# if the widget exists
if ($Attrib){
if ($Types{$InitPar[0]} eq "Qt::SpinBox") {
$Attrib->setValue($InitPar[1]);
} elsif ($Types{$InitPar[0]} eq "Qt::RadioButton" || $Types{$InitPar[0]} eq "Qt::GroupBox") {
if($InitPar[1]) {
$Attrib->setChecked(1);
} else {
$Attrib->setChecked(0);
}
} elsif ($Types{$InitPar[0]} eq "Qt::ComboBox") {
$Attrib-> setCurrentIndex($InitPar[1]);
} else {
$Attrib->setText($InitPar[1]);
}
}
}
}
}
}
# Subroutine: Save configuration file to TrimSP.cfg
sub SaveFile()
{
my %All = CollectValues();
my $InitFile="
[Layers]
numLayer=$All{'numLayer'}
layer1Comp=$All{'layer1Comp'}
layer1rho=$All{'layer1rho'}
layer1d=$All{'layer1d'}
layer2Comp=$All{'layer2Comp'}
layer2rho=$All{'layer2rho'}
layer2d=$All{'layer2d'}
layer3Comp=$All{'layer3Comp'}
layer3rho=$All{'layer3rho'}
layer3d=$All{'layer3d'}
layer4Comp=$All{'layer4Comp'}
layer4rho=$All{'layer4rho'}
layer4d=$All{'layer4d'}
layer5Comp=$All{'layer5Comp'}
layer5rho=$All{'layer5rho'}
layer5d=$All{'layer5d'}
layer6Comp=$All{'layer6Comp'}
layer6rho=$All{'layer6rho'}
layer6d=$All{'layer6d'}
layer7Comp=$All{'layer7Comp'}
layer7rho=$All{'layer7rho'}
layer7d=$All{'layer7d'}
[ProjectileParameters]
projComboBox=$All{'projComboBox'}
numberProj=$All{'numberProj'}
z0=$All{'z0'}
dz=$All{'dz'}
valEnergy=$All{'valEnergy'}
sigEnergy=$All{'sigEnergy'}
valAngle=$All{'valAngle'}
sigAngle=$All{'sigAngle'}
ranSeed=$All{'ranSeed'}
[Files]
fileNamePrefix=$All{'fileNamePrefix'}
workPath=$All{'workPath'}
[ScanSequence]
scanSeq=$All{'scanSeq'}
comboScan=$All{'comboScan'}
radioList=$All{'radioList'}
scanList=$All{'scanList'}
scanListdz=$All{'scanListdz'}
radioLoop=$All{'radioLoop'}
scanFrom=$All{'scanFrom'}
scanTo=$All{'scanTo'}
scanStep=$All{'scanStep'}
";
# Save to default file name "TriumSP.cfg"
my $file = "TrimSP.cfg";
open (OUTF,q{>},"$file" );
print OUTF (" $InitFile");
close(OUTF);
}
# Subroutine: Save As configuration file
sub SaveFileAs()
{
my %All = CollectValues();
my $InitFile="
[Layers]
numLayer=$All{'numLayer'}
layer1Comp=$All{'layer1Comp'}
layer1rho=$All{'layer1rho'}
layer1d=$All{'layer1d'}
layer2Comp=$All{'layer2Comp'}
layer2rho=$All{'layer2rho'}
layer2d=$All{'layer2d'}
layer3Comp=$All{'layer3Comp'}
layer3rho=$All{'layer3rho'}
layer3d=$All{'layer3d'}
layer4Comp=$All{'layer4Comp'}
layer4rho=$All{'layer4rho'}
layer4d=$All{'layer4d'}
layer5Comp=$All{'layer5Comp'}
layer5rho=$All{'layer5rho'}
layer5d=$All{'layer5d'}
layer6Comp=$All{'layer6Comp'}
layer6rho=$All{'layer6rho'}
layer6d=$All{'layer6d'}
layer7Comp=$All{'layer7Comp'}
layer7rho=$All{'layer7rho'}
layer7d=$All{'layer7d'}
[ProjectileParameters]
projComboBox=$All{'projComboBox'}
numberProj=$All{'numberProj'}
z0=$All{'z0'}
dz=$All{'dz'}
valEnergy=$All{'valEnergy'}
sigEnergy=$All{'sigEnergy'}
valAngle=$All{'valAngle'}
sigAngle=$All{'sigAngle'}
ranSeed=$All{'ranSeed'}
[Files]
fileNamePrefix=$All{'fileNamePrefix'}
workPath=$All{'workPath'}
[ScanSequence]
scanSeq=$All{'scanSeq'}
comboScan=$All{'comboScan'}
radioList=$All{'radioList'}
scanList=$All{'scanList'}
scanListdz=$All{'scanListdz'}
radioLoop=$All{'radioLoop'}
scanFrom=$All{'scanFrom'}
scanTo=$All{'scanTo'}
scanStep=$All{'scanStep'}
";
my $file=Qt::FileDialog::getSaveFileName(
this,
"Choose a filename to save",
"TrimSP.cfg",
"TrimSP GUI Initialization file (*.cfg)");
# If the user gave a filename the copy to it
if ($file ne "") {
open (OUTF,q{>},"$file" );
print OUTF (" $InitFile");
close(OUTF);
}
}
# Subroutine: Plot implantation profiles using root macro
sub PlotProfiles()
{
my $Path=this->{ui}->workPath->text();
my $files_ref=Qt::FileDialog::getOpenFileNames(
this,
"Select RGE files to plot",
$Path,
"RGE Files (*.rge)");
my @files_tmp = @$files_ref;
# Do "natural" sorting on the file name list
# This will produce (hopefully) a plot with largest needed depth scale
my @files = grep {s/(^|\D)0+(\d)/$1$2/g,1} sort grep {s/(\d+)/sprintf"%06.6d",$1/ge,1} @files_tmp;
my $filenames=join(",",@files);
if ($filenames ne "" ) {
my $TrimPath = $ENV{'PERLLIB'};
# Now that we have the file list send it to root macro for plotting.
my $cmd='root -n -l "'.$TrimPath.'/plotRge.C(\"'.$filenames.'\")"&';
my $pid=system($cmd);
}
}
# Subroutine: Plot implantation fractions in the different layers using
# a root macro
sub PlotFraction()
{
my $Path=this->{ui}->workPath->text();
my $file=Qt::FileDialog::getOpenFileName(
this,
"Choose a sequence data file",
$Path,
"Implantation sequence file (*.dat)");
if ($file ne "" ) {
my $TrimPath = $ENV{'PERLLIB'};
# Now that we have the file name send it to root macro for plotting.
my $cmd='root -n -l "'.$TrimPath.'/plotFrc.C(\"'.$file.'\")"&';
my $pid=system($cmd);
}
}
# Subroutine: Help window contents
sub helpContentsAction()
{
my $HelpText="
This is a GUI that uses the Trim.SP simulation binary to calculate the implantation profiles of implanted projectiles in a multilayer thin film structure.
Usage:
Initially define your multilayer structure in the 'Layers' tab. This can be formed of a maximum of 7 layers. Each layer is defined by giving its chemical formula, its density in units of g/cm^3, and its thickness in Ångström.
Next, choose the type of projectile to be implanted in the structure from the drop-down menu. Set the 'Number of projectiles' to be implanted, were a higher number will give better statistics. Finally define the rest of the projectile parameters such as implantation energy, energy spread, etc.
In the 'File names prefix' give a string which will be used to construct the input/output file names of the simulation. These files will be collected and saved in the subdirectory provided in 'Save in subdirectory' box.
The 'Additional Parameters' tab allows you to change additional parameters in the simulation. Change these only if you know what you are doing, and have read the original documentation of the Trim.SP simulation.
The 'Scans' tabs provides the ability to change the value of a certain parameter in the simulation, such as implantation energy, spread in energy, number of implanted projectiles, and the thickness of one layer. The values of this parameter can be changed by a regualr step size ('Loop' checkbox and parameters), or following a set of values ('List of values' checkbox and the comma separated values). In the second case, in addition to the scanned parameter, the user may be given an option to change another parameter. For example, when scanning through a list of energies, the user may give a corresponding depth increment for each energy value.
Copyright 2009-2013 (C) by Zaher Salman.
Last modified 29 Jan. 2013
";
my $HelpWindow = Qt::MessageBox::information( this, "TrimSP GUI Help Window",$HelpText);
}
# Subroutine: About window contents
sub helpAboutAction()
{
my $HelpText="TrimSPGUI is free software: you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
TrimSPGUI is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details.
You should have received a copy of the GNU General Public License along with TrimSPGUI. If not, see <http://www.gnu.org/licenses/>.
Copyright 2009-2013 by Zaher Salman.
<zaher.salman\@psi.ch>
";
my $HelpWindow = Qt::MessageBox::about( this, "About TrimSP GUI",$HelpText);
}
# Subroutine: keep for tests and debugging
sub test()
{
my $att = child("Qt::LineEdit","z0");
my $test2= $att->text();
my $test=this->{ui}->numberProj->text();
print "numberProj=$test and z0=$test2\n";
}
1;

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% list of densities in gr/cm^3
NbN,8.47
Bi2Se3,7.51
N2,1.145
ZnO,5.61
SiO2,2.65
TiO2,4.26
KTaO3,6.967
LaAlO3,6.70
Al2O3,3.98
SrTiO3,5.12
NbSe2,6.30
MgO,3.58
YBa2Cu3O7,6.54
GaAs,5.32
Si,2.33
Mn12-Acetate,1.65
C60,1.65

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// File: plotFrc.C
// Author: Zaher Salman
// Date: 11/01/2012
// Purpose: ROOT macro to read and plot implantation fractions in layers from trimsp calculation
// Assume following file Format:
//
// $Id$
//
// Energy SigmaE Alpha SigAlpha ntot imp backsc trans tried negE impL1 impL2 impL3 impL4 impL5 impL6 impL7 range straggeling Eback sigEback Etrans SigEtrans red. E PRC
// 15.00 0.45 0.00 15.00 100000 98362 1638 0 100000 0 98362 0 0 0 0 0 0 0.6664E+03 0.1799E+03 0.4980E+04 0.4250E+04 0.0000E+00 0.0000E+00 0.0000E+00 0.0000E+00
// plotFrc(file_name)
void plotFrc(char *FileName)
{
TObjString *ostr;
TString str,xlab,ylab;
TString line, label, treeLabel;
TString rootFileName;
TObjArray *token,*labels;
TObjString *strtoken;
Int_t nPars = 0;
Int_t ntokens = 0;
Int_t i = 0;
Int_t nline=0;
Int_t intNorm=0;
Ssiz_t pos;
Double_t x[100],yl1[100],yl2[100],yl3[100],yl4[100],yl5[100],yl6[100],yl7[100],bck[100];
Int_t Flag[7]=0;
FILE *fp = fopen(FileName,"r");
if ( fp == NULL ){
printf("File %s does not exist!\n", FileName);
return;
}
while (line.Gets(fp)){
if ( nline==0 ){
// First line, get data labels
nline++;
labels = line.Tokenize(" ");
ntokens = labels->GetEntries();
nPars=ntokens;
ostr = dynamic_cast<TObjString*>(labels->At(0));
xlab = ostr->GetString();
ylab = ostr->GetString();
} else {
token = line.Tokenize(" ");
ntokens = token->GetEntries();
strtoken = (TObjString*) token->At(0);
label = strtoken->GetName();
x[i] = label.Atof();
// Plot all layers for now. Maybe stop when sum is zero in the future
// Layers start from column # 10 up to 16.
// for (col=10;col<17;col++) {
strtoken = (TObjString*) token->At(6);
label = strtoken->GetName();
bck[i] = label.Atof();
if (bck[i]>0) {
Flag[7]=1;
intNorm = intNorm++;
}
strtoken = (TObjString*) token->At(10);
label = strtoken->GetName();
yl1[i] = label.Atof();
if (yl1[i]>0) {
Flag[0]=1;
intNorm = intNorm++;
}
strtoken = (TObjString*) token->At(11);
label = strtoken->GetName();
yl2[i] = label.Atof();
if (yl2[i]>0) {
Flag[1]=1;
intNorm = intNorm++;
}
strtoken = (TObjString*) token->At(12);
label = strtoken->GetName();
yl3[i] = label.Atof();
if (yl3[i]>0) {
Flag[2]=1;
intNorm = intNorm++;
}
strtoken = (TObjString*) token->At(13);
label = strtoken->GetName();
yl4[i] = label.Atof();
if (yl4[i]>0) {
Flag[3]=1;
intNorm = intNorm++;
}
strtoken = (TObjString*) token->At(14);
label = strtoken->GetName();
yl5[i] = label.Atof();
if (yl5[i]>0) {
Flag[4]=1;
intNorm = intNorm++;
}
strtoken = (TObjString*) token->At(15);
label = strtoken->GetName();
yl6[i] = label.Atof();
if (yl6[i]>0) {
Flag[5]=1;
intNorm = intNorm++;
}
strtoken = (TObjString*) token->At(16);
label = strtoken->GetName();
yl7[i] = label.Atof();
if (yl7[i]>0) {
Flag[6]=1;
intNorm = intNorm++;
}
//}
nline++;
i++;
}
}
TCanvas *c = new TCanvas("c",str);
c->Show();
TLegend *legend = new TLegend(0.8, 0.8, 0.95, 0.95);
legend->SetFillColor(TColor::GetColor(255,255,255)); // white
TMultiGraph *mg = new TMultiGraph();
if (Flag[0]==1){
TGraph *gr1 = new TGraph(i-1,x,yl1);
gr1->GetXaxis()->SetTitle(xlab);
gr1->GetYaxis()->SetTitle("Implanted Fraction");
// gr1->Draw("APC");
gr1->SetMarkerStyle(20);
gr1->SetMarkerColor(TColor::kRed);
gr1->SetLineColor(TColor::kRed);
legend->AddEntry(gr1,"Layer 1");
mg->Add(gr1);
}
if (Flag[1]==1){
TGraph *gr2 = new TGraph(i-1,x,yl2);
gr2->SetMarkerStyle(20);
gr2->SetMarkerColor(TColor::kGreen);
gr2->SetLineColor(TColor::kGreen);
// gr2->Draw("PC");
legend->AddEntry(gr2,"Layer 2");
mg->Add(gr2);
}
if (Flag[2]==1){
TGraph *gr3 = new TGraph(i-1,x,yl3);
gr3->SetMarkerStyle(20);
gr3->SetMarkerColor(TColor::kBlue);
gr3->SetLineColor(TColor::kBlue);
// gr3->Draw("PC");
legend->AddEntry(gr3,"Layer 3");
mg->Add(gr3);
}
if (Flag[3]==1){
TGraph *gr4 = new TGraph(i-1,x,yl4);
gr4->SetMarkerStyle(20);
gr4->SetMarkerColor(TColor::kMagenta);
gr4->SetLineColor(TColor::kMagenta);
// gr4->Draw("PC");
legend->AddEntry(gr4,"Layer 4");
mg->Add(gr4);
}
if (Flag[4]==1){
TGraph *gr5 = new TGraph(i-1,x,yl5);
gr5->SetMarkerStyle(20);
gr5->SetMarkerColor(TColor::kOrange);
gr5->SetLineColor(TColor::kOrange);
// gr5->Draw("PC");
legend->AddEntry(gr5,"Layer 5");
mg->Add(gr5);
}
if (Flag[5]==1){
TGraph *gr6 = new TGraph(i-1,x,yl6);
gr6->SetMarkerStyle(20);
gr6->SetMarkerColor(TColor::kViolet);
gr6->SetLineColor(TColor::kViolet);
// gr6->Draw("PC");
legend->AddEntry(gr6,"Layer 6");
mg->Add(gr6);
}
if (Flag[6]==1){
TGraph *gr7 = new TGraph(i-1,x,yl7);
gr7->SetMarkerStyle(20);
gr7->SetMarkerColor(TColor::kAzure+7);
gr7->SetLineColor(TColor::kAzure+7);
// gr7->Draw("PC");
legend->AddEntry(gr7,"Layer 7");
mg->Add(gr7);
}
if (Flag[7]==1){
TGraph *gr8 = new TGraph(i-1,x,bck);
gr8->SetMarkerStyle(20);
gr8->SetMarkerColor(TColor::kAzure+7);
gr8->SetLineColor(TColor::kAzure+7);
// gr8->Draw("PC");
legend->AddEntry(gr8,"Back Scat.");
mg->Add(gr8);
}
mg->Draw("APC");
mg->GetXaxis()->SetTitle("Energy [keV]");
mg->GetYaxis()->SetTitle("Implanted Particles");
legend->Draw();
// I am not sure what this does, but it waits until canvas is closed
c->WaitPrimitive(" ");
cout << endl << "Canvas Closed" << endl ;
// Then quit root cleanly
gApplication->Terminate();
}

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// File: plotRge.C
// Author: Zaher Salman, originally by Andreas Suter
// Date: 03/06/2009
// Purpose: ROOT macro to read and plot Range data from trimsp calculation
// Assume following file Format:
//
// $Id$
//
// DEPTH PARTICLES
// 15. 260
// 45. 595
// 75. 820
// 105. 1179
//
// plotRge(names), e.g.
// plotRge("InSne_E2500, InSne_E4000");
// will read files
void plotRge(TString &names)
{
if (names.CompareTo("help", TString::kIgnoreCase) == 0) {
cout << endl << "usage: plotRge(<names>) or plotRge(\"help\")";
cout << endl << " <names> is a list of rge-files";
cout << endl << endl;
return;
}
TObjArray *tokens;
TObjString *ostr;
TString str;
char cstr[128];
Int_t i, j;
Int_t nStep = 0;
Int_t nStepmax = 0;
Double_t *depth;
Double_t *nStop;
Double_t *depthmax;
Double_t *nStopmax;
Double_t norm;
Double_t intNorm;
Double_t normStop[1000];
Double_t normStopmax[1000];
TString pathname;
int sep;
TString path;
TString name,legtit;
Int_t col;
Int_t color[1000];
for (i=0; i<1000; i++)
color[i] = -1;
color[0] = TColor::kRed;
color[1] = TColor::kGreen;
color[2] = TColor::kBlue;
color[3] = TColor::kMagenta;
color[4] = TColor::kOrange;
color[5] = TColor::kViolet;
color[6] = TColor::kAzure+7;
color[7] = TColor::kOrange+4;
color[8] = TColor::kBlue-7;
TGraph *rge[1000];
TMultiGraph *mg = new TMultiGraph();
TLegend *legend = new TLegend(0.7, 0.7, 0.95, 0.95);
legend->SetFillColor(TColor::GetColor(255,255,255)); // white
tokens = names.Tokenize(" \t,;");
Double_t min = 0, max = 0, xmax = 0, xmin = 0;
Int_t imax;
// Loop over file names
for (i=0; i<tokens->GetEntries(); i++) {
ostr = dynamic_cast<TObjString*>(tokens->At(i));
str = ostr->GetString();
cout << endl << i << ": read " << str.Data();
TGraph *fileGraph = new TGraph(str);
if ( fileGraph->IsZombie() ){
cout << endl;
cout << "File " << str << " does not exist!!!" << endl << endl;
return;
}
depth = fileGraph->GetX();
nStop = fileGraph->GetY();
nStep = fileGraph->GetN(); // Number of points in range
// calculate step size in nm (convert from AA)
norm = (depth[1] - depth[0])/10;
// intNorm is the total stopping particles
intNorm = 0.0;
for (j=0; j<nStep; j++) {
intNorm += nStop[j];
}
for (j=0; j<nStep; j++) {
// Calculate normalized stopping profile
if (norm > 0.) {
// devide original profile by (step size * total particles) in %
normStop[j] = 100*nStop[j]/(norm*intNorm);
} else {
normStop[j] = -1.;
}
// rescale depth to nm
depth[j] = depth[j]/10.;
}
rge[i] = new TGraph(nStep, depth, normStop);
if (color[i] >= 0) {
rge[i]->SetMarkerColor(color[i]);
rge[i]->SetLineColor(color[i]);
} else {
TRandom *rand = new TRandom(i);
col = TColor::GetColor((Int_t)rand->Integer(255),(Int_t)rand->Integer(255),(Int_t)rand->Integer(255));
rge[i]->SetMarkerColor(col);
rge[i]->SetLineColor(col);
delete rand;
}
rge[i]->SetMarkerStyle(20);
mg->Add(rge[i]);
ostr = dynamic_cast<TObjString*>(tokens->At(i));
str = ostr->GetString() + ", ";
sprintf(cstr, "%.1lf", ostr->GetString().Atof() /1000.0);
str += cstr;
// remove path
sep = str.Last('/');
path = str(0,sep);
name = str(sep+1,str.Length()-sep-1);
// remove comma etc.
sep = name.Last(',');
name = name(0,sep);
// remove extension etc.
sep = name.Last('.');
name = name(0,sep);
// remove ????_ etc.
sep = name.Last('_');
path = name(sep+1);
name = name(sep+2,name.Length()-sep-1);
legtit = "";
legtit += path;
legtit += "=";
legtit += name;
legtit += " (eV)";
cout << endl << legtit << endl ;
rge[i]->SetTitle(str.Data());
rge[i]->SetFillColor(TColor::kWhite);
legend->AddEntry(rge[i], legtit);
delete fileGraph;
}
cout << endl;
mg->Draw("APC");
mg->GetXaxis()->SetTitle("Depth [nm]");
mg->GetYaxis()->SetTitle("Normalized Stopping Profile [%/nm]");
legend->Draw();
delete tokens;
// I am not sure what this does, but it waits until canvas is closed
c1->WaitPrimitive(" ");
cout << endl << "Canvas Closed" << endl ;
// Then quit root cleanly
gApplication->Terminate();
}

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// File: readAscii.C
// Author: Thomas Prokscha
// Date: 24/04/2005
// Purpose: ROOT macro to read ASCII data from file FileName
// Assume sections
// Comment:
// and
// Data:
// label1 label2 ...
// value1 value2 ...
//
// gROOT->Reset();
void readAscii(char *FileName, Int_t Col1, Int_t Col2)
{
TObjString *ostr;
TString str,xlab,ylab;
TString line, label, treeLabel;
TString rootFileName;
TObjArray *token;
TObjString *strtoken;
Int_t nPars = 0;
Int_t ntokens = 0;
Int_t i = 0;
Int_t nline=0;
Ssiz_t pos;
Double_t x[100],y[100];
FILE *fp = fopen(FileName,"r");
if ( fp == NULL ){
printf("File %s does not exist!\n", FileName);
return;
}
while (line.Gets(fp)){
if ( nline==0 ){
// First line, get data labels
nline++;
token = line.Tokenize(" ");
ntokens = token->GetEntries();
nPars=ntokens;
ostr = dynamic_cast<TObjString*>(token->At(Col1));
xlab = ostr->GetString();
ostr = dynamic_cast<TObjString*>(token->At(Col2));
ylab = ostr->GetString();
} else {
token = line.Tokenize(" ");
ntokens = token->GetEntries();
// if ( ntokens != nPars) {
// // We have a problems
// printf("The number of columns found is: %d not equal to %d\n",ntokens,nPars);
// }
strtoken = (TObjString*) token->At(Col1);
label = strtoken->GetName();
x[i] = label.Atof();
strtoken = (TObjString*) token->At(Col2);
label = strtoken->GetName();
y[i] = label.Atof();
printf("(x,y)[%d]= (%f,%f)\n",i,x[i],y[i]);
nline++;
i++;
}
}
TGraph *gr = new TGraph(i-1,x,y);
TCanvas *c = new TCanvas("c",str);
gr->GetXaxis()->SetTitle(xlab);
gr->GetYaxis()->SetTitle(ylab);
gr->Draw("AC*");
c->Show();
delete token;
// I am not sure what this does, but it waits until canvas is closed
c->WaitPrimitive(" ");
cout << endl << "Canvas Closed" << endl ;
// Then quit root cleanly
gApplication->Terminate();
}