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14 <a name="package-PeriodicTable-"></a> 1 <span class="k">package </span><span class="i">PeriodicTable</span><span class="sc">;</span>
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15 2 <span class="c">#</span>
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16 3 <span class="c"># $RCSfile: PeriodicTable.pm,v $</span>
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17 4 <span class="c"># $Date: 2015/02/28 20:47:18 $</span>
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18 5 <span class="c"># $Revision: 1.37 $</span>
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19 6 <span class="c">#</span>
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20 7 <span class="c"># Author: Manish Sud <msud@san.rr.com></span>
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21 8 <span class="c">#</span>
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22 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span>
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23 10 <span class="c">#</span>
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24 11 <span class="c"># This file is part of MayaChemTools.</span>
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25 12 <span class="c">#</span>
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26 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span>
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27 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span>
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28 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span>
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29 16 <span class="c"># later version.</span>
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30 17 <span class="c">#</span>
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31 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span>
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32 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span>
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33 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span>
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34 21 <span class="c"># details.</span>
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35 22 <span class="c">#</span>
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36 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span>
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37 24 <span class="c"># along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or</span>
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38 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span>
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39 26 <span class="c"># Boston, MA, 02111-1307, USA.</span>
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40 27 <span class="c">#</span>
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41 28
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42 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span>
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43 30 <span class="k">use</span> <span class="w">Carp</span><span class="sc">;</span>
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44 31 <span class="k">use</span> <span class="w">Text::ParseWords</span><span class="sc">;</span>
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45 32 <span class="k">use</span> <span class="w">TextUtil</span><span class="sc">;</span>
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46 33 <span class="k">use</span> <span class="w">FileUtil</span><span class="sc">;</span>
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47 34
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48 35 <span class="k">use</span> <span class="w">vars</span> <span class="q">qw(@ISA @EXPORT @EXPORT_OK %EXPORT_TAGS)</span><span class="sc">;</span>
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49 36
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50 37 <span class="i">@ISA</span> = <span class="q">qw(Exporter)</span><span class="sc">;</span>
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51 38 <span class="i">@EXPORT</span> = <span class="q">qw()</span><span class="sc">;</span>
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52 39 <span class="i">@EXPORT_OK</span> = <span class="q">qw(GetElements GetElementsByGroupName GetElementsByGroupNumber GetElementsByAmericanStyleGroupLabel GetElementsByEuropeanStyleGroupLabel GetElementsByPeriodNumber GetElementMostAbundantNaturalIsotopeData GetElementNaturalIsotopeCount GetElementNaturalIsotopesData GetElementNaturalIsotopeAbundance GetElementMostAbundantNaturalIsotopeMass GetElementMostAbundantNaturalIsotopeMassNumber GetElementNaturalIsotopeMass GetElementPropertiesData GetElementPropertiesNames GetElementPropertiesNamesAndUnits GetElementPropertyUnits GetIUPACGroupNumberFromAmericanStyleGroupLabel GetIUPACGroupNumberFromEuropeanStyleGroupLabel IsElement IsElementNaturalIsotopeMassNumber IsElementProperty)</span><span class="sc">;</span>
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53 40
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54 41 <span class="i">%EXPORT_TAGS</span> = <span class="s">(</span><span class="w">all</span> <span class="cm">=></span> <span class="s">[</span><span class="i">@EXPORT</span><span class="cm">,</span> <span class="i">@EXPORT_OK</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
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55 42
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56 43 <span class="c">#</span>
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57 44 <span class="c"># Load atomic properties and isotope data for elements...</span>
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58 45 <span class="c">#</span>
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59 46 <span class="k">my</span><span class="s">(</span><span class="i">%ElementDataMap</span><span class="cm">,</span> <span class="i">%ElementIsotopeDataMap</span><span class="cm">,</span> <span class="i">%ElementSymbolMap</span><span class="cm">,</span> <span class="i">@ElementPropertyNames</span><span class="cm">,</span> <span class="i">%ElementPropertyNamesMap</span><span class="cm">,</span> <span class="i">%ElementIsotopeDerivedDataMap</span><span class="s">)</span><span class="sc">;</span>
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60 47 <span class="i">_LoadPeriodicTableElementData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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61 48
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62 49 <span class="c">#</span>
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63 50 <span class="c"># Get a list of all known element symbols...</span>
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64 51 <span class="c">#</span>
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65 <a name="GetElements-"></a> 52 <span class="k">sub </span><span class="m">GetElements</span> <span class="s">{</span>
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66 53 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span>
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67 54
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68 55 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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69 56 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span><span class="i">$a</span> <=> <span class="i">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span>
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70 57 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span>
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71 58 <span class="s">}</span>
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72 59 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@ElementSymbols</span> <span class="co">:</span> \<span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span>
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73 60 <span class="s">}</span>
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74 61
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75 62 <span class="c">#</span>
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76 63 <span class="c"># Get element symbols of elements with a specific group name. Valid group</span>
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77 64 <span class="c"># names are: Alkali metals, Alkaline earth metals, Coinage metals, Pnictogens,</span>
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78 65 <span class="c"># Chalcogens, Halogens, Noble gases; Additionally, usage of Lanthanides (Lanthanoids)</span>
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79 66 <span class="c"># and Actinides (Actinoids) is also supported.</span>
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80 67 <span class="c">#</span>
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81 <a name="GetElementsByGroupName-"></a> 68 <span class="k">sub </span><span class="m">GetElementsByGroupName</span> <span class="s">{</span>
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82 69 <span class="k">my</span><span class="s">(</span><span class="i">$SpecifiedGroupName</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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83 70 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">$GroupName</span><span class="s">)</span><span class="sc">;</span>
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84 71
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85 72 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$SpecifiedGroupName</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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86 73 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="s">(</span><span class="s">)</span> <span class="co">:</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
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87 74 <span class="s">}</span>
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88 75 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedGroupName</span> =~ <span class="q">/Lanthanide/i</span><span class="s">)</span> <span class="s">{</span>
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89 76 <span class="i">$SpecifiedGroupName</span> = <span class="q">'Lanthanoids'</span><span class="sc">;</span>
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90 77 <span class="s">}</span>
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91 78 <span class="k">elsif</span> <span class="s">(</span><span class="i">$SpecifiedGroupName</span> =~ <span class="q">/Actinide/i</span><span class="s">)</span> <span class="s">{</span>
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92 79 <span class="i">$SpecifiedGroupName</span> = <span class="q">'Actinoids'</span><span class="sc">;</span>
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93 80 <span class="s">}</span>
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94 81 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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95 82 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span><span class="i">$a</span> <=> <span class="i">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span>
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96 83 <span class="i">$GroupName</span> = <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">GroupName</span>}<span class="sc">;</span>
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97 84 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedGroupName</span> =~ <span class="q">/$GroupName/i</span> <span class="s">)</span> <span class="s">{</span>
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98 85 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span>
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99 86 <span class="s">}</span>
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100 87 <span class="s">}</span>
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101 88 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@ElementSymbols</span> <span class="co">:</span> \<span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span>
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102 89 <span class="s">}</span>
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103 90
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104 91 <span class="c">#</span>
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105 92 <span class="c"># Get element symbols of elements in a specific IUPAC group number.</span>
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106 93 <span class="c"># A reference to an array containing element symbols is returned.</span>
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107 94 <span class="c">#</span>
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108 <a name="GetElementsByGroupNumber-"></a> 95 <span class="k">sub </span><span class="m">GetElementsByGroupNumber</span> <span class="s">{</span>
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109 96 <span class="k">my</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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110 97 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span>
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111 98
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112 99 <span class="k">if</span> <span class="s">(</span>!<span class="i">IsInteger</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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113 100 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="s">(</span><span class="s">)</span> <span class="co">:</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
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114 101 <span class="s">}</span>
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115 102
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116 103 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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117 104 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span><span class="i">$a</span> <=> <span class="i">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span>
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118 105 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupNumber</span> <span class="k">eq</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">GroupNumber</span>}<span class="s">)</span> <span class="s">{</span>
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119 106 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span>
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120 107 <span class="s">}</span>
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121 108 <span class="s">}</span>
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122 109 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@ElementSymbols</span> <span class="co">:</span> \<span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span>
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123 110 <span class="s">}</span>
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124 111
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125 112 <span class="c">#</span>
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126 113 <span class="c"># Get element symbols of elements in a specific American style group label.</span>
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127 114 <span class="c"># A reference to an array containing element symbols is returned.</span>
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128 115 <span class="c">#</span>
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129 <a name="GetElementsByAmericanStyleGroupLabel-"></a> 116 <span class="k">sub </span><span class="m">GetElementsByAmericanStyleGroupLabel</span> <span class="s">{</span>
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130 117 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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131 118
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132 119 <span class="k">return</span> <span class="i">_GetElementsByGroupLabel</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="cm">,</span> <span class="q">'AmericanStyle'</span><span class="s">)</span><span class="sc">;</span>
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133 120 <span class="s">}</span>
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134 121
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135 122 <span class="c">#</span>
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136 123 <span class="c"># Get element symbols of elements in a specific European style group label.</span>
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137 124 <span class="c"># A reference to an array containing element symbols is returned.</span>
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138 125 <span class="c">#</span>
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139 <a name="GetElementsByEuropeanStyleGroupLabel-"></a> 126 <span class="k">sub </span><span class="m">GetElementsByEuropeanStyleGroupLabel</span> <span class="s">{</span>
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140 127 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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141 128
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142 129 <span class="k">return</span> <span class="i">_GetElementsByGroupLabel</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="cm">,</span> <span class="q">'EuropeanStyle'</span><span class="s">)</span><span class="sc">;</span>
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143 130 <span class="s">}</span>
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144 131
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145 132 <span class="c">#</span>
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146 133 <span class="c"># Get IUPAC group number from American style group label. A comma delimited</span>
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147 134 <span class="c"># string is returned for group VIII or VIIIB.</span>
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148 135 <span class="c">#</span>
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149 <a name="GetIUPACGroupNumberFromAmericanStyleGroupLabel-"></a> 136 <span class="k">sub </span><span class="m">GetIUPACGroupNumberFromAmericanStyleGroupLabel</span> <span class="s">{</span>
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150 137 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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151 138 <span class="k">my</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span>
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152 139
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153 140 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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154 141 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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155 142 <span class="s">}</span>
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156 143 <span class="i">$GroupNumber</span> = <span class="q">""</span><span class="sc">;</span>
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157 144 <span class="j">SWITCH:</span> <span class="s">{</span>
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158 145 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">1</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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159 146 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">2</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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160 147 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">3</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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161 148 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IVB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">4</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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162 149 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">5</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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163 150 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">6</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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164 151 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">7</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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165 152 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^(VIII|VIIIB)$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="q">'8,9,10'</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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166 153 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">11</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
167 154 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">12</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
168 155 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">13</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
169 156 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IVA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">14</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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170 157 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">15</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
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171 158 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">16</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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|
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172 159 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">17</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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|
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173 160 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIIIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">18</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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|
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174 161 <span class="i">$GroupNumber</span> = <span class="q">""</span><span class="sc">;</span>
|
|
|
175 162 <span class="s">}</span>
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|
|
176 163 <span class="k">if</span> <span class="s">(</span>!<span class="i">$GroupNumber</span><span class="s">)</span> <span class="s">{</span>
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|
177 164 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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178 165 <span class="s">}</span>
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179 166 <span class="k">return</span> <span class="i">$GroupNumber</span><span class="sc">;</span>
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|
|
180 167 <span class="s">}</span>
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181 168
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182 169 <span class="c">#</span>
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183 170 <span class="c"># Get IUPAC group number from European style group label. A comma delimited</span>
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184 171 <span class="c"># string is returned for group VIII or VIIIA</span>
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185 172 <span class="c">#</span>
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186 <a name="GetIUPACGroupNumberFromEuropeanStyleGroupLabel-"></a> 173 <span class="k">sub </span><span class="m">GetIUPACGroupNumberFromEuropeanStyleGroupLabel</span> <span class="s">{</span>
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187 174 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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188 175 <span class="k">my</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span>
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189 176
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190 177 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
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191 178 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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192 179 <span class="s">}</span>
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|
193 180 <span class="i">$GroupNumber</span> = <span class="q">""</span><span class="sc">;</span>
|
|
|
194 181 <span class="j">SWITCH:</span> <span class="s">{</span>
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|
|
195 182 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">1</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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196 183 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">2</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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|
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197 184 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">3</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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|
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198 185 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IVA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">4</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
199 186 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">5</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
200 187 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">6</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
201 188 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">7</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
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|
|
202 189 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^(VIII|VIIIA)$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="q">'8,9,10'</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
203 190 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">11</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
204 191 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">12</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
205 192 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">13</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
206 193 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IVB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">14</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
207 194 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">15</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
208 195 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">16</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
209 196 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">17</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
210 197 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIIIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">18</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
|
|
|
211 198 <span class="i">$GroupNumber</span> = <span class="q">""</span><span class="sc">;</span>
|
|
|
212 199 <span class="s">}</span>
|
|
|
213 200 <span class="k">if</span> <span class="s">(</span>!<span class="i">$GroupNumber</span><span class="s">)</span> <span class="s">{</span>
|
|
|
214 201 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
215 202 <span class="s">}</span>
|
|
|
216 203 <span class="k">return</span> <span class="i">$GroupNumber</span><span class="sc">;</span>
|
|
|
217 204 <span class="s">}</span>
|
|
|
218 205
|
|
|
219 206 <span class="c">#</span>
|
|
|
220 207 <span class="c"># Get element symbols of elements in a specific period number.</span>
|
|
|
221 208 <span class="c"># A reference to an array containing element symbols is returned.</span>
|
|
|
222 209 <span class="c">#</span>
|
|
|
223 <a name="GetElementsByPeriodNumber-"></a> 210 <span class="k">sub </span><span class="m">GetElementsByPeriodNumber</span> <span class="s">{</span>
|
|
|
224 211 <span class="k">my</span><span class="s">(</span><span class="i">$SpecifiedPeriodNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
225 212 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$PeriodNumber</span><span class="cm">,</span> <span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
226 213
|
|
|
227 214 <span class="k">if</span> <span class="s">(</span>!<span class="i">IsInteger</span><span class="s">(</span><span class="i">$SpecifiedPeriodNumber</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
228 215 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="s">(</span><span class="s">)</span> <span class="co">:</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
229 216 <span class="s">}</span>
|
|
|
230 217
|
|
|
231 218 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
232 219 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span><span class="i">$a</span> <=> <span class="i">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span>
|
|
|
233 220 <span class="i">$PeriodNumber</span> = <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">PeriodNumber</span>}<span class="sc">;</span>
|
|
|
234 221 <span class="k">if</span> <span class="s">(</span><span class="i">$PeriodNumber</span> =~ <span class="q">/\(/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
235 222 <span class="c"># Lanthanides and Actinides...</span>
|
|
|
236 223 <span class="s">(</span><span class="i">$PeriodNumber</span><span class="s">)</span> = <span class="k">split</span> <span class="q">/\(/</span><span class="cm">,</span> <span class="i">$PeriodNumber</span><span class="sc">;</span>
|
|
|
237 224 <span class="s">}</span>
|
|
|
238 225 <span class="k">if</span> <span class="s">(</span><span class="i">$PeriodNumber</span> == <span class="i">$SpecifiedPeriodNumber</span><span class="s">)</span> <span class="s">{</span>
|
|
|
239 226 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span>
|
|
|
240 227 <span class="s">}</span>
|
|
|
241 228 <span class="s">}</span>
|
|
|
242 229 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@ElementSymbols</span> <span class="co">:</span> \<span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
243 230 <span class="s">}</span>
|
|
|
244 231
|
|
|
245 232 <span class="c">#</span>
|
|
|
246 233 <span class="c"># Get data for most abundant isotope of an element using element symbol or atomic number.</span>
|
|
|
247 234 <span class="c">#</span>
|
|
|
248 <a name="GetElementMostAbundantNaturalIsotopeData-"></a> 235 <span class="k">sub </span><span class="m">GetElementMostAbundantNaturalIsotopeData</span> <span class="s">{</span>
|
|
|
249 236 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
250 237 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
251 238
|
|
|
252 239 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
253 240 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="s">(</span><span class="s">)</span> <span class="co">:</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
254 241 <span class="s">}</span>
|
|
|
255 242
|
|
|
256 243 <span class="k">my</span><span class="s">(</span><span class="i">@IsotopeData</span><span class="cm">,</span> <span class="i">$IsotopeSymbol</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$RelativeAtomicMass</span><span class="cm">,</span> <span class="i">$NaturalAbundance</span><span class="s">)</span><span class="sc">;</span>
|
|
|
257 244 <span class="i">$MassNumber</span> = <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">MostAbundantMassNumber</span>}<span class="sc">;</span>
|
|
|
258 245 <span class="i">$IsotopeSymbol</span> = <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">IsotopeSymbol</span>}<span class="sc">;</span>
|
|
|
259 246 <span class="i">$RelativeAtomicMass</span> = <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">RelativeAtomicMass</span>}<span class="sc">;</span>
|
|
|
260 247 <span class="i">$NaturalAbundance</span> = <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">NaturalAbundance</span>}<span class="sc">;</span>
|
|
|
261 248 <span class="i">@IsotopeData</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
262 249 <span class="i">@IsotopeData</span> = <span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$IsotopeSymbol</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$RelativeAtomicMass</span><span class="cm">,</span> <span class="i">$NaturalAbundance</span><span class="s">)</span><span class="sc">;</span>
|
|
|
263 250
|
|
|
264 251 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@IsotopeData</span> <span class="co">:</span> \<span class="i">@IsotopeData</span><span class="s">)</span><span class="sc">;</span>
|
|
|
265 252
|
|
|
266 253 <span class="s">}</span>
|
|
|
267 254 <span class="c">#</span>
|
|
|
268 255 <span class="c"># Get natural isotope count for an element...</span>
|
|
|
269 256 <span class="c">#</span>
|
|
|
270 <a name="GetElementNaturalIsotopeCount-"></a> 257 <span class="k">sub </span><span class="m">GetElementNaturalIsotopeCount</span> <span class="s">{</span>
|
|
|
271 258 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
272 259 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
273 260
|
|
|
274 261 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
275 262 <span class="k">return</span> <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">IsotopeCount</span>}<span class="sc">;</span>
|
|
|
276 263 <span class="s">}</span>
|
|
|
277 264 <span class="k">else</span> <span class="s">{</span>
|
|
|
278 265 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
279 266 <span class="s">}</span>
|
|
|
280 267 <span class="s">}</span>
|
|
|
281 268
|
|
|
282 269 <span class="c">#</span>
|
|
|
283 270 <span class="c"># Get all available isotope data for an element using element symbol or atomic number or</span>
|
|
|
284 271 <span class="c"># data for a specific mass number using one of these two invocation methods:</span>
|
|
|
285 272 <span class="c">#</span>
|
|
|
286 273 <span class="c"># $HashRef = GetElementNaturalIsotopesData($ElementID);</span>
|
|
|
287 274 <span class="c">#</span>
|
|
|
288 275 <span class="c"># $HashRef = GetElementNaturalIsotopesData($ElementID, $MassNumber);</span>
|
|
|
289 276 <span class="c">#</span>
|
|
|
290 277 <span class="c"># In the first mode, a reference to a two-dimensional hash array is return where first</span>
|
|
|
291 278 <span class="c"># and second dimension keys correspond to mass number and isotope data labels.</span>
|
|
|
292 279 <span class="c">#</span>
|
|
|
293 280 <span class="c"># And in the second mode, a refernce to one-dimensional hash array is returned with</span>
|
|
|
294 281 <span class="c"># keys and values corresponding to isotope data label and values.</span>
|
|
|
295 282 <span class="c">#</span>
|
|
|
296 <a name="GetElementNaturalIsotopesData-"></a> 283 <span class="k">sub </span><span class="m">GetElementNaturalIsotopesData</span> <span class="s">{</span>
|
|
|
297 284 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$InvocationMode</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
298 285
|
|
|
299 286 <span class="k">if</span> <span class="s">(</span><span class="i">@_</span> == <span class="n">2</span><span class="s">)</span> <span class="s">{</span>
|
|
|
300 287 <span class="s">(</span><span class="i">$ElementID</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
301 288 <span class="i">$InvocationMode</span> = <span class="n">2</span><span class="sc">;</span>
|
|
|
302 289 <span class="s">}</span>
|
|
|
303 290 <span class="k">else</span> <span class="s">{</span>
|
|
|
304 291 <span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
305 292 <span class="i">$InvocationMode</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
306 293 <span class="s">}</span>
|
|
|
307 294 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
308 295 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
309 296 <span class="s">}</span>
|
|
|
310 297 <span class="k">if</span> <span class="s">(</span><span class="i">$InvocationMode</span> == <span class="n">1</span><span class="s">)</span> <span class="s">{</span>
|
|
|
311 298 <span class="k">return</span> \<span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}}<span class="sc">;</span>
|
|
|
312 299 <span class="s">}</span>
|
|
|
313 300 <span class="k">elsif</span> <span class="s">(</span><span class="i">$InvocationMode</span> == <span class="n">2</span><span class="s">)</span> <span class="s">{</span>
|
|
|
314 301 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
315 302 <span class="k">return</span> \<span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}}<span class="sc">;</span>
|
|
|
316 303 <span class="s">}</span>
|
|
|
317 304 <span class="k">else</span> <span class="s">{</span>
|
|
|
318 305 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
319 306 <span class="s">}</span>
|
|
|
320 307 <span class="s">}</span>
|
|
|
321 308 <span class="k">else</span> <span class="s">{</span>
|
|
|
322 309 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
323 310 <span class="s">}</span>
|
|
|
324 311 <span class="s">}</span>
|
|
|
325 312
|
|
|
326 313 <span class="c">#</span>
|
|
|
327 314 <span class="c"># Get relative atomic mass for an element with specfic mass number.</span>
|
|
|
328 315 <span class="c">#</span>
|
|
|
329 <a name="GetElementNaturalIsotopeMass-"></a> 316 <span class="k">sub </span><span class="m">GetElementNaturalIsotopeMass</span> <span class="s">{</span>
|
|
|
330 317 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
331 318 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
332 319
|
|
|
333 320 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
334 321 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
335 322 <span class="s">}</span>
|
|
|
336 323 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
337 324 <span class="k">return</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">RelativeAtomicMass</span>}<span class="sc">;</span>
|
|
|
338 325 <span class="s">}</span>
|
|
|
339 326 <span class="k">else</span> <span class="s">{</span>
|
|
|
340 327 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
341 328 <span class="s">}</span>
|
|
|
342 329 <span class="s">}</span>
|
|
|
343 330
|
|
|
344 331 <span class="c">#</span>
|
|
|
345 332 <span class="c"># Get relative atomic mass of most abundant isotope for an element...</span>
|
|
|
346 333 <span class="c">#</span>
|
|
|
347 <a name="GetElementMostAbundantNaturalIsotopeMass-"></a> 334 <span class="k">sub </span><span class="m">GetElementMostAbundantNaturalIsotopeMass</span> <span class="s">{</span>
|
|
|
348 335 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
349 336 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
350 337
|
|
|
351 338 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
352 339 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
353 340 <span class="s">}</span>
|
|
|
354 341 <span class="k">my</span><span class="s">(</span><span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$RelativeAtomicMass</span><span class="s">)</span><span class="sc">;</span>
|
|
|
355 342
|
|
|
356 343 <span class="i">$MassNumber</span> = <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">MostAbundantMassNumber</span>}<span class="sc">;</span>
|
|
|
357 344 <span class="i">$RelativeAtomicMass</span> = <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">RelativeAtomicMass</span>}<span class="sc">;</span>
|
|
|
358 345
|
|
|
359 346 <span class="k">return</span> <span class="i">$RelativeAtomicMass</span><span class="sc">;</span>
|
|
|
360 347 <span class="s">}</span>
|
|
|
361 348
|
|
|
362 349 <span class="c">#</span>
|
|
|
363 350 <span class="c"># Get mass number of most abundant isotope for an element...</span>
|
|
|
364 351 <span class="c">#</span>
|
|
|
365 <a name="GetElementMostAbundantNaturalIsotopeMassNumber-"></a> 352 <span class="k">sub </span><span class="m">GetElementMostAbundantNaturalIsotopeMassNumber</span> <span class="s">{</span>
|
|
|
366 353 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
367 354 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
368 355
|
|
|
369 356 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
370 357 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
371 358 <span class="s">}</span>
|
|
|
372 359 <span class="k">my</span><span class="s">(</span><span class="i">$MassNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
373 360
|
|
|
374 361 <span class="i">$MassNumber</span> = <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">MostAbundantMassNumber</span>}<span class="sc">;</span>
|
|
|
375 362
|
|
|
376 363 <span class="k">return</span> <span class="i">$MassNumber</span><span class="sc">;</span>
|
|
|
377 364 <span class="s">}</span>
|
|
|
378 365 <span class="c">#</span>
|
|
|
379 366 <span class="c"># Get % natural abundance of natural isotope for an element with specfic mass number.</span>
|
|
|
380 367 <span class="c">#</span>
|
|
|
381 <a name="GetElementNaturalIsotopeAbundance-"></a> 368 <span class="k">sub </span><span class="m">GetElementNaturalIsotopeAbundance</span> <span class="s">{</span>
|
|
|
382 369 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
383 370 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
384 371
|
|
|
385 372 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
386 373 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
387 374 <span class="s">}</span>
|
|
|
388 375 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
389 376 <span class="k">return</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">NaturalAbundance</span>}<span class="sc">;</span>
|
|
|
390 377 <span class="s">}</span>
|
|
|
391 378 <span class="k">else</span> <span class="s">{</span>
|
|
|
392 379 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
393 380 <span class="s">}</span>
|
|
|
394 381 <span class="s">}</span>
|
|
|
395 382
|
|
|
396 383 <span class="c">#</span>
|
|
|
397 384 <span class="c"># Get all available properties data for an element using element symbol or atomic number.</span>
|
|
|
398 385 <span class="c"># A reference to a hash array is returned with keys and values representing property</span>
|
|
|
399 386 <span class="c"># name and its values respectively.</span>
|
|
|
400 387 <span class="c">#</span>
|
|
|
401 <a name="GetElementPropertiesData-"></a> 388 <span class="k">sub </span><span class="m">GetElementPropertiesData</span> <span class="s">{</span>
|
|
|
402 389 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
403 390 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
404 391
|
|
|
405 392 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
406 393 <span class="k">return</span> \<span class="i">%</span>{<span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}}<span class="sc">;</span>
|
|
|
407 394 <span class="s">}</span>
|
|
|
408 395 <span class="k">else</span> <span class="s">{</span>
|
|
|
409 396 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
410 397 <span class="s">}</span>
|
|
|
411 398 <span class="s">}</span>
|
|
|
412 399
|
|
|
413 400 <span class="c">#</span>
|
|
|
414 401 <span class="c"># Get names of all available element properties. A reference to an array containing</span>
|
|
|
415 402 <span class="c"># names of all available properties is returned.</span>
|
|
|
416 403 <span class="c">#</span>
|
|
|
417 <a name="GetElementPropertiesNames-"></a> 404 <span class="k">sub </span><span class="m">GetElementPropertiesNames</span> <span class="s">{</span>
|
|
|
418 405 <span class="k">my</span><span class="s">(</span><span class="i">$Mode</span><span class="s">)</span><span class="sc">;</span>
|
|
|
419 406 <span class="k">my</span><span class="s">(</span><span class="i">$PropertyName</span><span class="cm">,</span> <span class="i">@PropertyNames</span><span class="s">)</span><span class="sc">;</span>
|
|
|
420 407
|
|
|
421 408 <span class="i">$Mode</span> = <span class="q">'ByGroup'</span><span class="sc">;</span>
|
|
|
422 409 <span class="k">if</span> <span class="s">(</span><span class="i">@_</span> == <span class="n">1</span><span class="s">)</span> <span class="s">{</span>
|
|
|
423 410 <span class="s">(</span><span class="i">$Mode</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
424 411 <span class="s">}</span>
|
|
|
425 412
|
|
|
426 413 <span class="i">@PropertyNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
427 414 <span class="k">if</span> <span class="s">(</span><span class="i">$Mode</span> =~ <span class="q">/^Alphabetical$/i</span><span class="s">)</span> <span class="s">{</span>
|
|
|
428 415 <span class="c"># AtomicNumber, ElementSymbol and ElementName are always listed first...</span>
|
|
|
429 416 <span class="k">push</span> <span class="i">@PropertyNames</span><span class="cm">,</span> <span class="q">qw(AtomicNumber ElementSymbol ElementName)</span><span class="sc">;</span>
|
|
|
430 417 <span class="k">for</span> <span class="i">$PropertyName</span> <span class="s">(</span><span class="k">sort</span> <span class="k">keys</span> <span class="i">%ElementPropertyNamesMap</span><span class="s">)</span> <span class="s">{</span>
|
|
|
431 418 <span class="k">if</span> <span class="s">(</span><span class="i">$PropertyName</span> !~ <span class="q">/^(AtomicNumber|ElementSymbol|ElementName)$/i</span><span class="s">)</span> <span class="s">{</span>
|
|
|
432 419 <span class="k">push</span> <span class="i">@PropertyNames</span><span class="cm">,</span> <span class="i">$PropertyName</span><span class="sc">;</span>
|
|
|
433 420 <span class="s">}</span>
|
|
|
434 421 <span class="s">}</span>
|
|
|
435 422 <span class="s">}</span>
|
|
|
436 423 <span class="k">else</span> <span class="s">{</span>
|
|
|
437 424 <span class="k">push</span> <span class="i">@PropertyNames</span><span class="cm">,</span> <span class="i">@ElementPropertyNames</span><span class="sc">;</span>
|
|
|
438 425 <span class="s">}</span>
|
|
|
439 426 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@PropertyNames</span> <span class="co">:</span> \<span class="i">@PropertyNames</span><span class="s">)</span><span class="sc">;</span>
|
|
|
440 427 <span class="s">}</span>
|
|
|
441 428
|
|
|
442 429 <span class="c">#</span>
|
|
|
443 430 <span class="c"># Get names and units of all available element properties...</span>
|
|
|
444 431 <span class="c"># A reference to a hash array is returned with keys and values representing property</span>
|
|
|
445 432 <span class="c"># name and its units respectively. Names with no units contains empty strings as hash</span>
|
|
|
446 433 <span class="c"># values.</span>
|
|
|
447 434 <span class="c">#</span>
|
|
|
448 <a name="GetElementPropertiesNamesAndUnits-"></a> 435 <span class="k">sub </span><span class="m">GetElementPropertiesNamesAndUnits</span> <span class="s">{</span>
|
|
|
449 436
|
|
|
450 437 <span class="k">return</span> \<span class="i">%ElementPropertyNamesMap</span><span class="sc">;</span>
|
|
|
451 438 <span class="s">}</span>
|
|
|
452 439
|
|
|
453 440 <span class="c">#</span>
|
|
|
454 441 <span class="c"># Get units for a specific element property. An empty string is returned for a property</span>
|
|
|
455 442 <span class="c"># with no units.</span>
|
|
|
456 443 <span class="c">#</span>
|
|
|
457 <a name="GetElementPropertyUnits-"></a> 444 <span class="k">sub </span><span class="m">GetElementPropertyUnits</span> <span class="s">{</span>
|
|
|
458 445 <span class="k">my</span><span class="s">(</span><span class="i">$PropertyName</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
459 446 <span class="k">my</span><span class="s">(</span><span class="i">$PropertyUnits</span><span class="s">)</span><span class="sc">;</span>
|
|
|
460 447
|
|
|
461 448 <span class="i">$PropertyUnits</span> = <span class="s">(</span><span class="k">exists</span><span class="s">(</span><span class="i">$ElementPropertyNamesMap</span>{<span class="i">$PropertyName</span>}<span class="s">)</span><span class="s">)</span> ? <span class="i">$ElementPropertyNamesMap</span>{<span class="i">$PropertyName</span>} <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
462 449
|
|
|
463 450 <span class="k">return</span> <span class="i">$PropertyUnits</span><span class="sc">;</span>
|
|
|
464 451 <span class="s">}</span>
|
|
|
465 452
|
|
|
466 453 <span class="c">#</span>
|
|
|
467 454 <span class="c"># Is it a known element? Input is either an element symol or a atomic number.</span>
|
|
|
468 455 <span class="c">#</span>
|
|
|
469 <a name="IsElement-"></a> 456 <span class="k">sub </span><span class="m">IsElement</span> <span class="s">{</span>
|
|
|
470 457 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
471 458 <span class="k">my</span><span class="s">(</span><span class="i">$Status</span><span class="s">)</span><span class="sc">;</span>
|
|
|
472 459
|
|
|
473 460 <span class="i">$Status</span> = <span class="s">(</span><span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
474 461
|
|
|
475 462 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span>
|
|
|
476 463 <span class="s">}</span>
|
|
|
477 464
|
|
|
478 465 <span class="c">#</span>
|
|
|
479 466 <span class="c"># Is it a valid mass number for an element? Element ID is either an element symol or a atomic number.</span>
|
|
|
480 467 <span class="c">#</span>
|
|
|
481 <a name="IsElementNaturalIsotopeMassNumber-"></a> 468 <span class="k">sub </span><span class="m">IsElementNaturalIsotopeMassNumber</span> <span class="s">{</span>
|
|
|
482 469 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
483 470 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$Status</span><span class="s">)</span><span class="sc">;</span>
|
|
|
484 471
|
|
|
485 472 <span class="i">$Status</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
486 473 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
487 474 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span>
|
|
|
488 475 <span class="s">}</span>
|
|
|
489 476 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
490 477 <span class="i">$Status</span> = <span class="n">1</span><span class="sc">;</span>
|
|
|
491 478 <span class="s">}</span>
|
|
|
492 479
|
|
|
493 480 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span>
|
|
|
494 481 <span class="s">}</span>
|
|
|
495 482
|
|
|
496 483 <span class="c">#</span>
|
|
|
497 484 <span class="c"># Is it an available element property?</span>
|
|
|
498 485 <span class="c">#</span>
|
|
|
499 <a name="IsElementProperty-"></a> 486 <span class="k">sub </span><span class="m">IsElementProperty</span> <span class="s">{</span>
|
|
|
500 487 <span class="k">my</span><span class="s">(</span><span class="i">$PropertyName</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
501 488 <span class="k">my</span><span class="s">(</span><span class="i">$Status</span><span class="s">)</span><span class="sc">;</span>
|
|
|
502 489
|
|
|
503 490 <span class="i">$Status</span> = <span class="s">(</span><span class="k">exists</span><span class="s">(</span><span class="i">$ElementPropertyNamesMap</span>{<span class="i">$PropertyName</span>}<span class="s">)</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
|
|
|
504 491
|
|
|
505 492 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span>
|
|
|
506 493 <span class="s">}</span>
|
|
|
507 494
|
|
|
508 495 <span class="c">#</span>
|
|
|
509 496 <span class="c"># Implents GetElement<PropertyName> for a valid proprty name.</span>
|
|
|
510 497 <span class="c">#</span>
|
|
|
511 <a name="AUTOLOAD-"></a> 498 <span class="k">sub </span><span class="m">AUTOLOAD</span> <span class="s">{</span>
|
|
|
512 499 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
513 500 <span class="k">my</span><span class="s">(</span><span class="i">$FunctionName</span><span class="cm">,</span> <span class="i">$PropertyName</span><span class="cm">,</span> <span class="i">$PropertyValue</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
514 501
|
|
|
515 502 <span class="i">$PropertyValue</span> = <span class="k">undef</span><span class="sc">;</span>
|
|
|
516 503
|
|
|
517 504 <span class="k">use</span> <span class="w">vars</span> <span class="q">qw($AUTOLOAD)</span><span class="sc">;</span>
|
|
|
518 505 <span class="i">$FunctionName</span> = <span class="i">$AUTOLOAD</span><span class="sc">;</span>
|
|
|
519 506 <span class="i">$FunctionName</span> =~ <span class="q">s/.*:://</span><span class="sc">;</span>
|
|
|
520 507
|
|
|
521 508 <span class="c"># Only Get<PropertyName> functions are supported...</span>
|
|
|
522 509 <span class="k">if</span> <span class="s">(</span><span class="i">$FunctionName</span> !~ <span class="q">/^GetElement/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
523 510 <span class="w">croak</span> <span class="q">"Error: Function, PeriodicTable::$FunctionName, is not supported by AUTOLOAD in PeriodicTable module: Only GetElement<PropertyName> functions are implemented..."</span><span class="sc">;</span>
|
|
|
524 511 <span class="s">}</span>
|
|
|
525 512
|
|
|
526 513 <span class="i">$PropertyName</span> = <span class="i">$FunctionName</span><span class="sc">;</span>
|
|
|
527 514 <span class="i">$PropertyName</span> =~ <span class="q">s/^GetElement//</span><span class="sc">;</span>
|
|
|
528 515 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$ElementPropertyNamesMap</span>{<span class="i">$PropertyName</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
529 516 <span class="w">croak</span> <span class="q">"Error: Function, PeriodicTable::$FunctionName, is not supported by AUTOLOAD in PeriodicTable module: Unknown element property name, $PropertyName, specified..."</span><span class="sc">;</span>
|
|
|
530 517 <span class="s">}</span>
|
|
|
531 518
|
|
|
532 519 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
533 520 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
|
|
|
534 521 <span class="s">}</span>
|
|
|
535 522 <span class="i">$PropertyValue</span> = <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$PropertyName</span>}<span class="sc">;</span>
|
|
|
536 523 <span class="k">return</span> <span class="i">$PropertyValue</span><span class="sc">;</span>
|
|
|
537 524 <span class="s">}</span>
|
|
|
538 525
|
|
|
539 526 <span class="c">#</span>
|
|
|
540 527 <span class="c"># Get elements labels for group name specified using American or European style...</span>
|
|
|
541 528 <span class="c">#</span>
|
|
|
542 <a name="_GetElementsByGroupLabel-"></a> 529 <span class="k">sub </span><span class="m">_GetElementsByGroupLabel</span> <span class="s">{</span>
|
|
|
543 530 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="cm">,</span> <span class="i">$LabelStyle</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
544 531 <span class="k">my</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
545 532
|
|
|
546 533 <span class="k">if</span> <span class="s">(</span><span class="i">$LabelStyle</span> =~ <span class="q">/^AmericanStyle$/i</span><span class="s">)</span> <span class="s">{</span>
|
|
|
547 534 <span class="i">$GroupNumber</span> = <span class="i">GetIUPACGroupNumberFromAmericanStyleGroupLabel</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span><span class="sc">;</span>
|
|
|
548 535 <span class="s">}</span>
|
|
|
549 536 <span class="k">elsif</span> <span class="s">(</span><span class="i">$LabelStyle</span> =~ <span class="q">/^EuropeanStyle$/i</span><span class="s">)</span> <span class="s">{</span>
|
|
|
550 537 <span class="i">$GroupNumber</span> = <span class="i">GetIUPACGroupNumberFromEuropeanStyleGroupLabel</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span><span class="sc">;</span>
|
|
|
551 538 <span class="s">}</span>
|
|
|
552 539
|
|
|
553 540 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
554 541 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="s">(</span><span class="s">)</span> <span class="co">:</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
|
|
|
555 542 <span class="s">}</span>
|
|
|
556 543
|
|
|
557 544 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">@GroupElements</span><span class="cm">,</span> <span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
558 545 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
559 546 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupNumber</span> =~ <span class="q">/\,/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
560 547 <span class="k">my</span><span class="s">(</span><span class="i">@GroupNumbers</span><span class="s">)</span><span class="sc">;</span>
|
|
|
561 548
|
|
|
562 549 <span class="i">@GroupNumbers</span> = <span class="k">split</span> <span class="q">/\,/</span><span class="cm">,</span> <span class="i">$GroupNumber</span><span class="sc">;</span>
|
|
|
563 550 <span class="k">for</span> <span class="i">$GroupNumber</span> <span class="s">(</span><span class="i">@GroupNumbers</span><span class="s">)</span> <span class="s">{</span>
|
|
|
564 551 <span class="i">@GroupElements</span> = <span class="i">GetElementsByGroupNumber</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
565 552 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">@GroupElements</span><span class="sc">;</span>
|
|
|
566 553 <span class="s">}</span>
|
|
|
567 554 <span class="s">}</span>
|
|
|
568 555 <span class="k">else</span> <span class="s">{</span>
|
|
|
569 556 <span class="i">@GroupElements</span> = <span class="i">GetElementsByGroupNumber</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span>
|
|
|
570 557 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">@GroupElements</span><span class="sc">;</span>
|
|
|
571 558 <span class="s">}</span>
|
|
|
572 559 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@ElementSymbols</span> <span class="co">:</span> \<span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span>
|
|
|
573 560 <span class="s">}</span>
|
|
|
574 561
|
|
|
575 562 <span class="c">#</span>
|
|
|
576 563 <span class="c"># Load PeriodicTableElementData.csv and PeriodicTableIsotopeData.csv files from</span>
|
|
|
577 564 <span class="c"># <MayaChemTools>/lib directory...</span>
|
|
|
578 565 <span class="c">#</span>
|
|
|
579 <a name="_LoadPeriodicTableElementData-"></a> 566 <span class="k">sub </span><span class="m">_LoadPeriodicTableElementData</span> <span class="s">{</span>
|
|
|
580 567 <span class="k">my</span><span class="s">(</span><span class="i">$ElementDataFile</span><span class="cm">,</span> <span class="i">$ElementIsotopeDataFile</span><span class="cm">,</span> <span class="i">$MayaChemToolsLibDir</span><span class="s">)</span><span class="sc">;</span>
|
|
|
581 568
|
|
|
582 569 <span class="i">$MayaChemToolsLibDir</span> = <span class="i">GetMayaChemToolsLibDirName</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
583 570
|
|
|
584 571 <span class="i">$ElementDataFile</span> = <span class="q">"$MayaChemToolsLibDir"</span> . <span class="q">"/data/PeriodicTableElementData.csv"</span><span class="sc">;</span>
|
|
|
585 572 <span class="i">$ElementIsotopeDataFile</span> = <span class="q">"$MayaChemToolsLibDir"</span> . <span class="q">"/data/PeriodicTableIsotopeData.csv"</span><span class="sc">;</span>
|
|
|
586 573
|
|
|
587 574 <span class="k">if</span> <span class="s">(</span>! <span class="k">-e</span> <span class="q">"$ElementDataFile"</span><span class="s">)</span> <span class="s">{</span>
|
|
|
588 575 <span class="w">croak</span> <span class="q">"Error: MayaChemTools package file, $ElementDataFile, is missing: Possible installation problems..."</span><span class="sc">;</span>
|
|
|
589 576 <span class="s">}</span>
|
|
|
590 577 <span class="k">if</span> <span class="s">(</span>! <span class="k">-e</span> <span class="q">"$ElementIsotopeDataFile"</span><span class="s">)</span> <span class="s">{</span>
|
|
|
591 578 <span class="w">croak</span> <span class="q">"Error: MayaChemTools package file, $ElementIsotopeDataFile, is missing: Possible installation problems..."</span><span class="sc">;</span>
|
|
|
592 579 <span class="s">}</span>
|
|
|
593 580
|
|
|
594 581 <span class="i">_LoadElementData</span><span class="s">(</span><span class="i">$ElementDataFile</span><span class="s">)</span><span class="sc">;</span>
|
|
|
595 582 <span class="i">_LoadElementIsotopeData</span><span class="s">(</span><span class="i">$ElementIsotopeDataFile</span><span class="s">)</span><span class="sc">;</span>
|
|
|
596 583 <span class="s">}</span>
|
|
|
597 584
|
|
|
598 585 <span class="c">#</span>
|
|
|
599 586 <span class="c"># Load PeriodicTableElementData.csv file from <MayaChemTools>/lib directory...</span>
|
|
|
600 587 <span class="c">#</span>
|
|
|
601 <a name="_LoadElementData-"></a> 588 <span class="k">sub </span><span class="m">_LoadElementData</span> <span class="s">{</span>
|
|
|
602 589 <span class="k">my</span><span class="s">(</span><span class="i">$ElementDataFile</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
603 590
|
|
|
604 591 <span class="i">%ElementDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
605 592 <span class="i">@ElementPropertyNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
606 593 <span class="i">%ElementPropertyNamesMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
607 594 <span class="i">%ElementSymbolMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
608 595
|
|
|
609 596 <span class="c"># Load atomic properties data for all elements...</span>
|
|
|
610 597 <span class="c">#</span>
|
|
|
611 598 <span class="c"># File Format:</span>
|
|
|
612 599 <span class="c">#"AtomicNumber","ElementSymbol","ElementName","AtomicWeight","GroupNumber","GroupName","PeriodNumber","Block","GroundStateConfiguration","ValenceElectrons","GroundStateLevel","StandardState","CommonValences","LowestCommonValence","HighestCommonValence","CommonOxidationNumbers","LowestCommonOxidationNumber","HighestCommonOxidationNumber","BondLength(pm)","AtomicRadiusEmpirical(pm)","AtomicRadiusCalculated(pm)","CovalentRadiusEmpirical(pm)","VanderWaalsRadius(pm)","ElectronAffinity(kJ mol-1)","FirstIonizationEnergy(kJ mol-1)","PaulingElectronegativity(Pauling units)","SandersonElectronegativity(Pauling units)","AllredRochowElectronegativity(Pauling units)","MullikenJaffeElectronegativity(Pauling units)","AllenElectronegativity(Pauling units)","DensityOfSolid(kg m-3)","MolarVolume(cm3)","VelocityOfSound(m s-1)","YoungsModulus(GPa)","RigidityModulus(GPa)","BulkModulus(GPa)","PoissonsRatio(No units)","MineralHardness(No units)","BrinellHardness(MN m-2)","VickersHardness(MN m-2)","ElectricalResistivity(10-8 omega m)","Reflectivity(%)","RefractiveIndex(No units)","MeltingPoint(Celsius)","BoilingPoint(Celsius)","CriticalTemperature(Celsius)","SuperconductionTemperature(Celsius)","ThermalConductivity(W m-1 K-1)","CoefficientOfLinearExpansion(K-1 x 10^6)","EnthalpyOfFusion(kJ mol-1)","EnthalpyOfVaporization(kJ mol-1)","EnthalpyOfAtmization(kJ mol-1)","Color","Classification","DiscoveredBy","DiscoveredAt","DiscoveredWhen","OriginOfName"</span>
|
|
|
613 600 <span class="c">#</span>
|
|
|
614 601 <span class="c">#</span>
|
|
|
615 602 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$ElementSymbol</span><span class="cm">,</span> <span class="i">$Line</span><span class="cm">,</span> <span class="i">$NumOfCols</span><span class="cm">,</span> <span class="i">$InDelim</span><span class="cm">,</span> <span class="i">$Index</span><span class="cm">,</span> <span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="cm">,</span> <span class="i">$Units</span><span class="cm">,</span> <span class="i">@LineWords</span><span class="cm">,</span> <span class="i">@ColLabels</span><span class="s">)</span><span class="sc">;</span>
|
|
|
616 603
|
|
|
617 604 <span class="i">$InDelim</span> = <span class="q">"\,"</span><span class="sc">;</span>
|
|
|
618 605 <span class="k">open</span> <span class="w">ELEMENTDATAFILE</span><span class="cm">,</span> <span class="q">"$ElementDataFile"</span> <span class="k">or</span> <span class="w">croak</span> <span class="q">"Couldn't open $ElementDataFile: $! ..."</span><span class="sc">;</span>
|
|
|
619 606
|
|
|
620 607 <span class="c"># Skip lines up to column labels...</span>
|
|
|
621 608 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$Line</span> = <span class="i">GetTextLine</span><span class="s">(</span>\<span class="i">*ELEMENTDATAFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
622 609 <span class="k">if</span> <span class="s">(</span><span class="i">$Line</span> !~ <span class="q">/^#/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
623 610 <span class="k">last</span> <span class="j">LINE</span><span class="sc">;</span>
|
|
|
624 611 <span class="s">}</span>
|
|
|
625 612 <span class="s">}</span>
|
|
|
626 613 <span class="i">@ColLabels</span>= <span class="i">quotewords</span><span class="s">(</span><span class="i">$InDelim</span><span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span>
|
|
|
627 614 <span class="i">$NumOfCols</span> = <span class="i">@ColLabels</span><span class="sc">;</span>
|
|
|
628 615
|
|
|
629 616 <span class="c"># Extract property names from column labels - and unit names where appropriate...</span>
|
|
|
630 617 <span class="i">@ElementPropertyNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
631 618 <span class="k">for</span> <span class="i">$Index</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#ColLabels</span><span class="s">)</span> <span class="s">{</span>
|
|
|
632 619 <span class="i">$Name</span> = <span class="i">$ColLabels</span>[<span class="i">$Index</span>]<span class="sc">;</span>
|
|
|
633 620 <span class="i">$Units</span> = <span class="q">""</span><span class="sc">;</span>
|
|
|
634 621 <span class="k">if</span> <span class="s">(</span><span class="i">$Name</span> =~ <span class="q">/\(/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
635 622 <span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Units</span><span class="s">)</span> = <span class="k">split</span> <span class="q">/\(/</span><span class="cm">,</span> <span class="i">$Name</span><span class="sc">;</span>
|
|
|
636 623 <span class="i">$Units</span> =~ <span class="q">s/\)//g</span><span class="sc">;</span>
|
|
|
637 624 <span class="s">}</span>
|
|
|
638 625 <span class="k">push</span> <span class="i">@ElementPropertyNames</span><span class="cm">,</span> <span class="i">$Name</span><span class="sc">;</span>
|
|
|
639 626
|
|
|
640 627 <span class="c"># Store element names and units...</span>
|
|
|
641 628 <span class="i">$ElementPropertyNamesMap</span>{<span class="i">$Name</span>} = <span class="i">$Units</span><span class="sc">;</span>
|
|
|
642 629 <span class="s">}</span>
|
|
|
643 630
|
|
|
644 631 <span class="c"># Process element data...</span>
|
|
|
645 632 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$Line</span> = <span class="i">GetTextLine</span><span class="s">(</span>\<span class="i">*ELEMENTDATAFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
646 633 <span class="k">if</span> <span class="s">(</span><span class="i">$Line</span> =~ <span class="q">/^#/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
647 634 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span>
|
|
|
648 635 <span class="s">}</span>
|
|
|
649 636 <span class="i">@LineWords</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
650 637 <span class="i">@LineWords</span> = <span class="i">quotewords</span><span class="s">(</span><span class="i">$InDelim</span><span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span>
|
|
|
651 638 <span class="k">if</span> <span class="s">(</span><span class="i">@LineWords</span> != <span class="i">$NumOfCols</span><span class="s">)</span> <span class="s">{</span>
|
|
|
652 639 <span class="w">croak</span> <span class="q">"Error: The number of data fields, @LineWords, in $ElementDataFile must be $NumOfCols.\nLine: $Line..."</span><span class="sc">;</span>
|
|
|
653 640 <span class="s">}</span>
|
|
|
654 641 <span class="i">$AtomicNumber</span> = <span class="i">$LineWords</span>[<span class="n">0</span>]<span class="sc">;</span> <span class="i">$ElementSymbol</span> = <span class="i">$LineWords</span>[<span class="n">1</span>]<span class="sc">;</span>
|
|
|
655 642 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
656 643 <span class="w">carp</span> <span class="q">"Warning: Ignoring data for element $ElementSymbol: It has already been loaded.\nLine: $Line...."</span><span class="sc">;</span>
|
|
|
657 644 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span>
|
|
|
658 645 <span class="s">}</span>
|
|
|
659 646
|
|
|
660 647 <span class="c"># Store all the values...</span>
|
|
|
661 648 <span class="i">%</span>{<span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
662 649 <span class="k">for</span> <span class="i">$Index</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#LineWords</span><span class="s">)</span> <span class="s">{</span>
|
|
|
663 650 <span class="i">$Name</span> = <span class="i">$ElementPropertyNames</span>[<span class="i">$Index</span>]<span class="sc">;</span>
|
|
|
664 651 <span class="i">$Value</span> = <span class="i">$LineWords</span>[<span class="i">$Index</span>]<span class="sc">;</span>
|
|
|
665 652 <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$Name</span>} = <span class="i">$Value</span><span class="sc">;</span>
|
|
|
666 653 <span class="s">}</span>
|
|
|
667 654 <span class="s">}</span>
|
|
|
668 655 <span class="k">close</span> <span class="w">ELEMENTDATAFILE</span><span class="sc">;</span>
|
|
|
669 656
|
|
|
670 657 <span class="c"># Setup the element symbol map as well...</span>
|
|
|
671 658 <span class="i">_SetupElementSymbolMap</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
672 659 <span class="s">}</span>
|
|
|
673 660
|
|
|
674 661 <span class="c">#</span>
|
|
|
675 662 <span class="c"># Load PeriodicTableIsotopeData.csv files from <MayaChemTools>/lib directory...</span>
|
|
|
676 663 <span class="c">#</span>
|
|
|
677 <a name="_LoadElementIsotopeData-"></a> 664 <span class="k">sub </span><span class="m">_LoadElementIsotopeData</span> <span class="s">{</span>
|
|
|
678 665 <span class="k">my</span><span class="s">(</span><span class="i">$ElementIsotopeDataFile</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
|
|
|
679 666
|
|
|
680 667 <span class="i">%ElementIsotopeDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
681 668 <span class="i">%ElementIsotopeDerivedDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
682 669
|
|
|
683 670 <span class="c"># Load isotope data for all elements...</span>
|
|
|
684 671 <span class="c">#</span>
|
|
|
685 672 <span class="c"># File format:</span>
|
|
|
686 673 <span class="c"># "Atomic Number","Isotope Symbol","Mass Number","Relative Atomic Mass","% Natural Abundnace"</span>
|
|
|
687 674 <span class="c">#</span>
|
|
|
688 675 <span class="c"># Empty values for "Relative Atomic Mass" and "% Natural Abundnace" imply absence of any</span>
|
|
|
689 676 <span class="c"># naturally occuring isotopes for the element.</span>
|
|
|
690 677 <span class="c">#</span>
|
|
|
691 678 <span class="k">my</span><span class="s">(</span><span class="i">$InDelim</span><span class="cm">,</span> <span class="i">$Line</span><span class="cm">,</span> <span class="i">$NumOfCols</span><span class="cm">,</span> <span class="i">@ColLabels</span><span class="cm">,</span> <span class="i">@LineWords</span><span class="s">)</span><span class="sc">;</span>
|
|
|
692 679
|
|
|
693 680 <span class="i">$InDelim</span> = <span class="q">"\,"</span><span class="sc">;</span>
|
|
|
694 681 <span class="k">open</span> <span class="w">ISOTOPEDATAFILE</span><span class="cm">,</span> <span class="q">"$ElementIsotopeDataFile"</span> <span class="k">or</span> <span class="w">croak</span> <span class="q">"Couldn't open $ElementIsotopeDataFile: $! ..."</span><span class="sc">;</span>
|
|
|
695 682
|
|
|
696 683 <span class="c"># Skip lines up to column labels...</span>
|
|
|
697 684 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$Line</span> = <span class="i">GetTextLine</span><span class="s">(</span>\<span class="i">*ISOTOPEDATAFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
698 685 <span class="k">if</span> <span class="s">(</span><span class="i">$Line</span> !~ <span class="q">/^#/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
699 686 <span class="k">last</span> <span class="j">LINE</span><span class="sc">;</span>
|
|
|
700 687 <span class="s">}</span>
|
|
|
701 688 <span class="s">}</span>
|
|
|
702 689 <span class="i">@ColLabels</span>= <span class="i">quotewords</span><span class="s">(</span><span class="i">$InDelim</span><span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span>
|
|
|
703 690 <span class="i">$NumOfCols</span> = <span class="i">@ColLabels</span><span class="sc">;</span>
|
|
|
704 691
|
|
|
705 692 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$IsotopeSymbol</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$RelativeAtomicMass</span><span class="cm">,</span> <span class="i">$NaturalAbundance</span><span class="cm">,</span> <span class="i">%ZeroNaturalAbundanceMap</span><span class="s">)</span><span class="sc">;</span>
|
|
|
706 693 <span class="i">%ZeroNaturalAbundanceMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
707 694
|
|
|
708 695 <span class="c"># Process element data...</span>
|
|
|
709 696 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$Line</span> = <span class="i">GetTextLine</span><span class="s">(</span>\<span class="i">*ISOTOPEDATAFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
710 697 <span class="k">if</span> <span class="s">(</span><span class="i">$Line</span> =~ <span class="q">/^#/</span><span class="s">)</span> <span class="s">{</span>
|
|
|
711 698 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span>
|
|
|
712 699 <span class="s">}</span>
|
|
|
713 700 <span class="i">@LineWords</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
714 701 <span class="i">@LineWords</span> = <span class="i">quotewords</span><span class="s">(</span><span class="i">$InDelim</span><span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span>
|
|
|
715 702 <span class="k">if</span> <span class="s">(</span><span class="i">@LineWords</span> != <span class="i">$NumOfCols</span><span class="s">)</span> <span class="s">{</span>
|
|
|
716 703 <span class="w">croak</span> <span class="q">"Error: The number of data fields, @LineWords, in $ElementIsotopeDataFile must be $NumOfCols.\nLine: $Line..."</span><span class="sc">;</span>
|
|
|
717 704 <span class="s">}</span>
|
|
|
718 705 <span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$IsotopeSymbol</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$RelativeAtomicMass</span><span class="cm">,</span> <span class="i">$NaturalAbundance</span><span class="s">)</span> = <span class="i">@LineWords</span><span class="sc">;</span>
|
|
|
719 706 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ZeroNaturalAbundanceMap</span>{<span class="i">$AtomicNumber</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
720 707 <span class="c"># Only one isotope data line allowed for elements with no natural isotopes...</span>
|
|
|
721 708 <span class="w">carp</span> <span class="q">"Warning: Ignoring isotope data for element with atomic number $AtomicNumber: Only one data line allowed for an element with no natural isotopes.\nLine: $Line..."</span><span class="sc">;</span>
|
|
|
722 709 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span>
|
|
|
723 710 <span class="s">}</span>
|
|
|
724 711 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$NaturalAbundance</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
725 712 <span class="i">$RelativeAtomicMass</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
726 713 <span class="i">$NaturalAbundance</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
727 714 <span class="i">$ZeroNaturalAbundanceMap</span>{<span class="i">$AtomicNumber</span>} = <span class="n">1</span><span class="sc">;</span>
|
|
|
728 715 <span class="s">}</span>
|
|
|
729 716 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
730 717 <span class="c"># Additional data for an existing element...</span>
|
|
|
731 718 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span>
|
|
|
732 719 <span class="w">carp</span> <span class="q">"Warning: Ignoring isotope data for element with atomic number $AtomicNumber: It has already been loaded.\nLine: $Line..."</span><span class="sc">;</span>
|
|
|
733 720 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span>
|
|
|
734 721 <span class="s">}</span>
|
|
|
735 722 <span class="s">}</span>
|
|
|
736 723 <span class="k">else</span> <span class="s">{</span>
|
|
|
737 724 <span class="c"># Data for a new element...</span>
|
|
|
738 725 <span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
739 726 <span class="s">}</span>
|
|
|
740 727 <span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
741 728 <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">IsotopeSymbol</span>} = <span class="i">$IsotopeSymbol</span><span class="sc">;</span>
|
|
|
742 729 <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">RelativeAtomicMass</span>} = <span class="i">$RelativeAtomicMass</span><span class="sc">;</span>
|
|
|
743 730 <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">NaturalAbundance</span>} = <span class="i">$NaturalAbundance</span><span class="sc">;</span>
|
|
|
744 731 <span class="s">}</span>
|
|
|
745 732 <span class="k">close</span> <span class="w">ISOTOPEDATAFILE</span><span class="sc">;</span>
|
|
|
746 733
|
|
|
747 734 <span class="i">_SetupElementIsotopeDerivedDataMap</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
748 735 <span class="s">}</span>
|
|
|
749 736
|
|
|
750 737 <span class="c">#</span>
|
|
|
751 738 <span class="c"># Map mass number of most abundant isotope for each element; additionally,</span>
|
|
|
752 739 <span class="c"># count number of isotopes as well.</span>
|
|
|
753 740 <span class="c">#</span>
|
|
|
754 <a name="_SetupElementIsotopeDerivedDataMap-"></a> 741 <span class="k">sub </span><span class="m">_SetupElementIsotopeDerivedDataMap</span> <span class="s">{</span>
|
|
|
755 742 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$NaturalAbundance</span><span class="cm">,</span> <span class="i">$MostNaturalAbundance</span><span class="cm">,</span> <span class="i">$MostAbundantMassNumber</span><span class="cm">,</span> <span class="i">$IsotopeCount</span><span class="s">)</span><span class="sc">;</span>
|
|
|
756 743
|
|
|
757 744 <span class="i">%ElementIsotopeDerivedDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
758 745
|
|
|
759 746 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span><span class="i">$a</span> <=> <span class="i">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementIsotopeDataMap</span><span class="s">)</span> <span class="s">{</span>
|
|
|
760 747 <span class="i">$IsotopeCount</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
761 748 <span class="i">$MostAbundantMassNumber</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
762 749 <span class="i">$MostNaturalAbundance</span> = <span class="n">0</span><span class="sc">;</span>
|
|
|
763 750 <span class="j">MASSNUMBER:</span> <span class="k">for</span> <span class="i">$MassNumber</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span><span class="i">$a</span> <=> <span class="i">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}}<span class="s">)</span> <span class="s">{</span>
|
|
|
764 751 <span class="i">$NaturalAbundance</span> = <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">NaturalAbundance</span>}<span class="sc">;</span>
|
|
|
765 752 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$NaturalAbundance</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
|
|
|
766 753 <span class="c"># No natural isotopes available...</span>
|
|
|
767 754 <span class="i">$MostAbundantMassNumber</span> = <span class="i">$MassNumber</span><span class="sc">;</span>
|
|
|
768 755 <span class="k">last</span> <span class="j">MASSNUMBER</span><span class="sc">;</span>
|
|
|
769 756 <span class="s">}</span>
|
|
|
770 757 <span class="k">if</span> <span class="s">(</span><span class="i">$NaturalAbundance</span> == <span class="n">0</span><span class="s">)</span> <span class="s">{</span>
|
|
|
771 758 <span class="c"># Not a natural isotope; Listed in periodic table data file to support non-natural</span>
|
|
|
772 759 <span class="c"># elements such as T. It's not included in natural isotope count...</span>
|
|
|
773 760 <span class="k">next</span> <span class="j">MASSNUMBER</span><span class="sc">;</span>
|
|
|
774 761 <span class="s">}</span>
|
|
|
775 762 <span class="i">$IsotopeCount</span>++<span class="sc">;</span>
|
|
|
776 763 <span class="k">if</span> <span class="s">(</span><span class="i">$NaturalAbundance</span> > <span class="i">$MostNaturalAbundance</span><span class="s">)</span> <span class="s">{</span>
|
|
|
777 764 <span class="i">$MostAbundantMassNumber</span> = <span class="i">$MassNumber</span><span class="sc">;</span>
|
|
|
778 765 <span class="i">$MostNaturalAbundance</span> = <span class="i">$NaturalAbundance</span><span class="sc">;</span>
|
|
|
779 766 <span class="s">}</span>
|
|
|
780 767 <span class="s">}</span>
|
|
|
781 768 <span class="i">%</span>{<span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
|
|
|
782 769 <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">IsotopeCount</span>} = <span class="i">$IsotopeCount</span><span class="sc">;</span>
|
|
|
783 770 <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">MostAbundantMassNumber</span>} = <span class="i">$MostAbundantMassNumber</span><span class="sc">;</span>
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784 771 <span class="s">}</span>
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785 772 <span class="s">}</span>
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786 773
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787 774 <span class="c">#</span>
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788 775 <span class="c"># Setup element symbol map...</span>
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789 776 <span class="c">#</span>
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790 <a name="_SetupElementSymbolMap-"></a> 777 <span class="k">sub </span><span class="m">_SetupElementSymbolMap</span> <span class="s">{</span>
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791 778 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$ElementSymbol</span><span class="s">)</span><span class="sc">;</span>
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792 779
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793 780 <span class="i">%ElementSymbolMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
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794 781
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795 782 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span>
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796 783 <span class="i">$ElementSymbol</span> = <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span>
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797 784 <span class="i">$ElementSymbolMap</span>{<span class="i">$ElementSymbol</span>} = <span class="i">$AtomicNumber</span><span class="sc">;</span>
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798 785 <span class="s">}</span>
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799 786 <span class="s">}</span>
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800 787
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801 788 <span class="c"># Validate element ID...</span>
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802 <a name="_ValidateElementID-"></a> 789 <span class="k">sub </span><span class="m">_ValidateElementID</span> <span class="s">{</span>
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803 790 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
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804 791 <span class="k">my</span><span class="s">(</span><span class="i">$ElementSymbol</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span>
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805 792
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806 793 <span class="k">if</span> <span class="s">(</span><span class="i">$ElementID</span> =~ <span class="q">/[^0-9]/</span><span class="s">)</span> <span class="s">{</span>
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807 794 <span class="c"># Assume atomic symbol...</span>
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808 795 <span class="i">$ElementSymbol</span> = <span class="i">$ElementID</span><span class="sc">;</span>
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809 796 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementSymbolMap</span>{<span class="i">$ElementSymbol</span>}<span class="s">)</span> <span class="s">{</span>
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810 797 <span class="i">$AtomicNumber</span> = <span class="i">$ElementSymbolMap</span>{<span class="i">$ElementSymbol</span>}<span class="sc">;</span>
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811 798 <span class="s">}</span>
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812 799 <span class="k">else</span> <span class="s">{</span>
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813 800 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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814 801 <span class="s">}</span>
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815 802 <span class="s">}</span>
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816 803 <span class="k">else</span> <span class="s">{</span>
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817 804 <span class="c"># Assume atomic number...</span>
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|
818 805 <span class="i">$AtomicNumber</span> = <span class="i">$ElementID</span><span class="sc">;</span>
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819 806 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}<span class="s">)</span> <span class="s">{</span>
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|
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820 807 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
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821 808 <span class="s">}</span>
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822 809 <span class="s">}</span>
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823 810 <span class="k">return</span> <span class="i">$AtomicNumber</span><span class="sc">;</span>
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|
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824 811 <span class="s">}</span>
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825 812
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826 <a name="EOF-"></a></pre>
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827 <p> </p>
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828 <br />
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829 <center>
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830 <img src="../../../images/h2o2.png">
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831 </center>
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832 </body>
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833 </html>
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