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| date | Thu, 15 Dec 2016 14:18:03 -0500 |
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<html> <head> <title>MayaChemTools:Code:PeriodicTable.pm</title> <meta http-equiv="content-type" content="text/html;charset=utf-8"> <link rel="stylesheet" type="text/css" href="../../../css/MayaChemToolsCode.css"> </head> <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10"> <br/> <center> <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a> </center> <br/> <pre> <a name="package-PeriodicTable-"></a> 1 <span class="k">package </span><span class="i">PeriodicTable</span><span class="sc">;</span> 2 <span class="c">#</span> 3 <span class="c"># $RCSfile: PeriodicTable.pm,v $</span> 4 <span class="c"># $Date: 2015/02/28 20:47:18 $</span> 5 <span class="c"># $Revision: 1.37 $</span> 6 <span class="c">#</span> 7 <span class="c"># Author: Manish Sud <msud@san.rr.com></span> 8 <span class="c">#</span> 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span> 10 <span class="c">#</span> 11 <span class="c"># This file is part of MayaChemTools.</span> 12 <span class="c">#</span> 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span> 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span> 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span> 16 <span class="c"># later version.</span> 17 <span class="c">#</span> 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span> 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span> 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span> 21 <span class="c"># details.</span> 22 <span class="c">#</span> 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span> 24 <span class="c"># along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or</span> 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span> 26 <span class="c"># Boston, MA, 02111-1307, USA.</span> 27 <span class="c">#</span> 28 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span> 30 <span class="k">use</span> <span class="w">Carp</span><span class="sc">;</span> 31 <span class="k">use</span> <span class="w">Text::ParseWords</span><span class="sc">;</span> 32 <span class="k">use</span> <span class="w">TextUtil</span><span class="sc">;</span> 33 <span class="k">use</span> <span class="w">FileUtil</span><span class="sc">;</span> 34 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> 36 37 <span class="i">@ISA</span> = <span class="q">qw(Exporter)</span><span class="sc">;</span> 38 <span class="i">@EXPORT</span> = <span class="q">qw()</span><span class="sc">;</span> 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> 40 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> 42 43 <span class="c">#</span> 44 <span class="c"># Load atomic properties and isotope data for elements...</span> 45 <span class="c">#</span> 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> 47 <span class="i">_LoadPeriodicTableElementData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 48 49 <span class="c">#</span> 50 <span class="c"># Get a list of all known element symbols...</span> 51 <span class="c">#</span> <a name="GetElements-"></a> 52 <span class="k">sub </span><span class="m">GetElements</span> <span class="s">{</span> 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> 54 55 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 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">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span> 57 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span> 58 <span class="s">}</span> 59 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@ElementSymbols</span> <span class="co">:</span> \<span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> 60 <span class="s">}</span> 61 62 <span class="c">#</span> 63 <span class="c"># Get element symbols of elements with a specific group name. Valid group</span> 64 <span class="c"># names are: Alkali metals, Alkaline earth metals, Coinage metals, Pnictogens,</span> 65 <span class="c"># Chalcogens, Halogens, Noble gases; Additionally, usage of Lanthanides (Lanthanoids)</span> 66 <span class="c"># and Actinides (Actinoids) is also supported.</span> 67 <span class="c">#</span> <a name="GetElementsByGroupName-"></a> 68 <span class="k">sub </span><span class="m">GetElementsByGroupName</span> <span class="s">{</span> 69 <span class="k">my</span><span class="s">(</span><span class="i">$SpecifiedGroupName</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 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> 71 72 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$SpecifiedGroupName</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 73 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="s">(</span><span class="s">)</span> <span class="co">:</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span> 74 <span class="s">}</span> 75 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedGroupName</span> =~ <span class="q">/Lanthanide/i</span><span class="s">)</span> <span class="s">{</span> 76 <span class="i">$SpecifiedGroupName</span> = <span class="q">'Lanthanoids'</span><span class="sc">;</span> 77 <span class="s">}</span> 78 <span class="k">elsif</span> <span class="s">(</span><span class="i">$SpecifiedGroupName</span> =~ <span class="q">/Actinide/i</span><span class="s">)</span> <span class="s">{</span> 79 <span class="i">$SpecifiedGroupName</span> = <span class="q">'Actinoids'</span><span class="sc">;</span> 80 <span class="s">}</span> 81 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 82 <span class="k">for</span> <span class="i">$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> 83 <span class="i">$GroupName</span> = <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">GroupName</span>}<span class="sc">;</span> 84 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedGroupName</span> =~ <span class="q">/$GroupName/i</span> <span class="s">)</span> <span class="s">{</span> 85 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span> 86 <span class="s">}</span> 87 <span class="s">}</span> 88 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@ElementSymbols</span> <span class="co">:</span> \<span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> 89 <span class="s">}</span> 90 91 <span class="c">#</span> 92 <span class="c"># Get element symbols of elements in a specific IUPAC group number.</span> 93 <span class="c"># A reference to an array containing element symbols is returned.</span> 94 <span class="c">#</span> <a name="GetElementsByGroupNumber-"></a> 95 <span class="k">sub </span><span class="m">GetElementsByGroupNumber</span> <span class="s">{</span> 96 <span class="k">my</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 97 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> 98 99 <span class="k">if</span> <span class="s">(</span>!<span class="i">IsInteger</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 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> 101 <span class="s">}</span> 102 103 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 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">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span> 105 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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> 107 <span class="s">}</span> 108 <span class="s">}</span> 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> 110 <span class="s">}</span> 111 112 <span class="c">#</span> 113 <span class="c"># Get element symbols of elements in a specific American style group label.</span> 114 <span class="c"># A reference to an array containing element symbols is returned.</span> 115 <span class="c">#</span> <a name="GetElementsByAmericanStyleGroupLabel-"></a> 116 <span class="k">sub </span><span class="m">GetElementsByAmericanStyleGroupLabel</span> <span class="s">{</span> 117 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 118 119 <span class="k">return</span> <span class="i">_GetElementsByGroupLabel</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="cm">,</span> <span class="q">'AmericanStyle'</span><span class="s">)</span><span class="sc">;</span> 120 <span class="s">}</span> 121 122 <span class="c">#</span> 123 <span class="c"># Get element symbols of elements in a specific European style group label.</span> 124 <span class="c"># A reference to an array containing element symbols is returned.</span> 125 <span class="c">#</span> <a name="GetElementsByEuropeanStyleGroupLabel-"></a> 126 <span class="k">sub </span><span class="m">GetElementsByEuropeanStyleGroupLabel</span> <span class="s">{</span> 127 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 128 129 <span class="k">return</span> <span class="i">_GetElementsByGroupLabel</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="cm">,</span> <span class="q">'EuropeanStyle'</span><span class="s">)</span><span class="sc">;</span> 130 <span class="s">}</span> 131 132 <span class="c">#</span> 133 <span class="c"># Get IUPAC group number from American style group label. A comma delimited</span> 134 <span class="c"># string is returned for group VIII or VIIIB.</span> 135 <span class="c">#</span> <a name="GetIUPACGroupNumberFromAmericanStyleGroupLabel-"></a> 136 <span class="k">sub </span><span class="m">GetIUPACGroupNumberFromAmericanStyleGroupLabel</span> <span class="s">{</span> 137 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 138 <span class="k">my</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span> 139 140 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 141 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 142 <span class="s">}</span> 143 <span class="i">$GroupNumber</span> = <span class="q">""</span><span class="sc">;</span> 144 <span class="j">SWITCH:</span> <span class="s">{</span> 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">$GroupNumber</span> = <span class="n">1</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 146 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">3</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 148 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">5</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 150 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">7</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 152 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">11</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 154 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">13</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 156 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">15</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 158 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">17</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 160 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 161 <span class="i">$GroupNumber</span> = <span class="q">""</span><span class="sc">;</span> 162 <span class="s">}</span> 163 <span class="k">if</span> <span class="s">(</span>!<span class="i">$GroupNumber</span><span class="s">)</span> <span class="s">{</span> 164 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 165 <span class="s">}</span> 166 <span class="k">return</span> <span class="i">$GroupNumber</span><span class="sc">;</span> 167 <span class="s">}</span> 168 169 <span class="c">#</span> 170 <span class="c"># Get IUPAC group number from European style group label. A comma delimited</span> 171 <span class="c"># string is returned for group VIII or VIIIA</span> 172 <span class="c">#</span> <a name="GetIUPACGroupNumberFromEuropeanStyleGroupLabel-"></a> 173 <span class="k">sub </span><span class="m">GetIUPACGroupNumberFromEuropeanStyleGroupLabel</span> <span class="s">{</span> 174 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 175 <span class="k">my</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span> 176 177 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 178 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 179 <span class="s">}</span> 180 <span class="i">$GroupNumber</span> = <span class="q">""</span><span class="sc">;</span> 181 <span class="j">SWITCH:</span> <span class="s">{</span> 182 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">2</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 184 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">4</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 186 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">6</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 188 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="q">'8,9,10'</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 190 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">12</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 192 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">14</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 194 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">16</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 196 <span class="k">if</span> <span class="s">(</span><span class="i">$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> 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">$GroupNumber</span> = <span class="n">18</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> 198 <span class="i">$GroupNumber</span> = <span class="q">""</span><span class="sc">;</span> 199 <span class="s">}</span> 200 <span class="k">if</span> <span class="s">(</span>!<span class="i">$GroupNumber</span><span class="s">)</span> <span class="s">{</span> 201 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 202 <span class="s">}</span> 203 <span class="k">return</span> <span class="i">$GroupNumber</span><span class="sc">;</span> 204 <span class="s">}</span> 205 206 <span class="c">#</span> 207 <span class="c"># Get element symbols of elements in a specific period number.</span> 208 <span class="c"># A reference to an array containing element symbols is returned.</span> 209 <span class="c">#</span> <a name="GetElementsByPeriodNumber-"></a> 210 <span class="k">sub </span><span class="m">GetElementsByPeriodNumber</span> <span class="s">{</span> 211 <span class="k">my</span><span class="s">(</span><span class="i">$SpecifiedPeriodNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 212 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$PeriodNumber</span><span class="cm">,</span> <span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> 213 214 <span class="k">if</span> <span class="s">(</span>!<span class="i">IsInteger</span><span class="s">(</span><span class="i">$SpecifiedPeriodNumber</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 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> 216 <span class="s">}</span> 217 218 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 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">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span> 220 <span class="i">$PeriodNumber</span> = <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">PeriodNumber</span>}<span class="sc">;</span> 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> 222 <span class="c"># Lanthanides and Actinides...</span> 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">$PeriodNumber</span><span class="sc">;</span> 224 <span class="s">}</span> 225 <span class="k">if</span> <span class="s">(</span><span class="i">$PeriodNumber</span> == <span class="i">$SpecifiedPeriodNumber</span><span class="s">)</span> <span class="s">{</span> 226 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span> 227 <span class="s">}</span> 228 <span class="s">}</span> 229 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@ElementSymbols</span> <span class="co">:</span> \<span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> 230 <span class="s">}</span> 231 232 <span class="c">#</span> 233 <span class="c"># Get data for most abundant isotope of an element using element symbol or atomic number.</span> 234 <span class="c">#</span> <a name="GetElementMostAbundantNaturalIsotopeData-"></a> 235 <span class="k">sub </span><span class="m">GetElementMostAbundantNaturalIsotopeData</span> <span class="s">{</span> 236 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 237 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> 238 239 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 240 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="s">(</span><span class="s">)</span> <span class="co">:</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span> 241 <span class="s">}</span> 242 243 <span class="k">my</span><span class="s">(</span><span class="i">@IsotopeData</span><span class="cm">,</span> <span class="i">$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">$NaturalAbundance</span><span class="s">)</span><span class="sc">;</span> 244 <span class="i">$MassNumber</span> = <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">MostAbundantMassNumber</span>}<span class="sc">;</span> 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> 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> 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> 248 <span class="i">@IsotopeData</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 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">$NaturalAbundance</span><span class="s">)</span><span class="sc">;</span> 250 251 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@IsotopeData</span> <span class="co">:</span> \<span class="i">@IsotopeData</span><span class="s">)</span><span class="sc">;</span> 252 253 <span class="s">}</span> 254 <span class="c">#</span> 255 <span class="c"># Get natural isotope count for an element...</span> 256 <span class="c">#</span> <a name="GetElementNaturalIsotopeCount-"></a> 257 <span class="k">sub </span><span class="m">GetElementNaturalIsotopeCount</span> <span class="s">{</span> 258 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 259 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> 260 261 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 262 <span class="k">return</span> <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">IsotopeCount</span>}<span class="sc">;</span> 263 <span class="s">}</span> 264 <span class="k">else</span> <span class="s">{</span> 265 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 266 <span class="s">}</span> 267 <span class="s">}</span> 268 269 <span class="c">#</span> 270 <span class="c"># Get all available isotope data for an element using element symbol or atomic number or</span> 271 <span class="c"># data for a specific mass number using one of these two invocation methods:</span> 272 <span class="c">#</span> 273 <span class="c"># $HashRef = GetElementNaturalIsotopesData($ElementID);</span> 274 <span class="c">#</span> 275 <span class="c"># $HashRef = GetElementNaturalIsotopesData($ElementID, $MassNumber);</span> 276 <span class="c">#</span> 277 <span class="c"># In the first mode, a reference to a two-dimensional hash array is return where first</span> 278 <span class="c"># and second dimension keys correspond to mass number and isotope data labels.</span> 279 <span class="c">#</span> 280 <span class="c"># And in the second mode, a refernce to one-dimensional hash array is returned with</span> 281 <span class="c"># keys and values corresponding to isotope data label and values.</span> 282 <span class="c">#</span> <a name="GetElementNaturalIsotopesData-"></a> 283 <span class="k">sub </span><span class="m">GetElementNaturalIsotopesData</span> <span class="s">{</span> 284 <span class="k">my</span><span class="s">(</span><span class="i">$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">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> 285 286 <span class="k">if</span> <span class="s">(</span><span class="i">@_</span> == <span class="n">2</span><span class="s">)</span> <span class="s">{</span> 287 <span class="s">(</span><span class="i">$ElementID</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 288 <span class="i">$InvocationMode</span> = <span class="n">2</span><span class="sc">;</span> 289 <span class="s">}</span> 290 <span class="k">else</span> <span class="s">{</span> 291 <span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 292 <span class="i">$InvocationMode</span> = <span class="n">1</span><span class="sc">;</span> 293 <span class="s">}</span> 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> 295 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 296 <span class="s">}</span> 297 <span class="k">if</span> <span class="s">(</span><span class="i">$InvocationMode</span> == <span class="n">1</span><span class="s">)</span> <span class="s">{</span> 298 <span class="k">return</span> \<span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}}<span class="sc">;</span> 299 <span class="s">}</span> 300 <span class="k">elsif</span> <span class="s">(</span><span class="i">$InvocationMode</span> == <span class="n">2</span><span class="s">)</span> <span class="s">{</span> 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">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span> 302 <span class="k">return</span> \<span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}}<span class="sc">;</span> 303 <span class="s">}</span> 304 <span class="k">else</span> <span class="s">{</span> 305 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 306 <span class="s">}</span> 307 <span class="s">}</span> 308 <span class="k">else</span> <span class="s">{</span> 309 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 310 <span class="s">}</span> 311 <span class="s">}</span> 312 313 <span class="c">#</span> 314 <span class="c"># Get relative atomic mass for an element with specfic mass number.</span> 315 <span class="c">#</span> <a name="GetElementNaturalIsotopeMass-"></a> 316 <span class="k">sub </span><span class="m">GetElementNaturalIsotopeMass</span> <span class="s">{</span> 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> 318 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> 319 320 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 321 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 322 <span class="s">}</span> 323 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span> 324 <span class="k">return</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">RelativeAtomicMass</span>}<span class="sc">;</span> 325 <span class="s">}</span> 326 <span class="k">else</span> <span class="s">{</span> 327 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 328 <span class="s">}</span> 329 <span class="s">}</span> 330 331 <span class="c">#</span> 332 <span class="c"># Get relative atomic mass of most abundant isotope for an element...</span> 333 <span class="c">#</span> <a name="GetElementMostAbundantNaturalIsotopeMass-"></a> 334 <span class="k">sub </span><span class="m">GetElementMostAbundantNaturalIsotopeMass</span> <span class="s">{</span> 335 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 336 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> 337 338 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 339 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 340 <span class="s">}</span> 341 <span class="k">my</span><span class="s">(</span><span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$RelativeAtomicMass</span><span class="s">)</span><span class="sc">;</span> 342 343 <span class="i">$MassNumber</span> = <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">MostAbundantMassNumber</span>}<span class="sc">;</span> 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> 345 346 <span class="k">return</span> <span class="i">$RelativeAtomicMass</span><span class="sc">;</span> 347 <span class="s">}</span> 348 349 <span class="c">#</span> 350 <span class="c"># Get mass number of most abundant isotope for an element...</span> 351 <span class="c">#</span> <a name="GetElementMostAbundantNaturalIsotopeMassNumber-"></a> 352 <span class="k">sub </span><span class="m">GetElementMostAbundantNaturalIsotopeMassNumber</span> <span class="s">{</span> 353 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 354 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> 355 356 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 357 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 358 <span class="s">}</span> 359 <span class="k">my</span><span class="s">(</span><span class="i">$MassNumber</span><span class="s">)</span><span class="sc">;</span> 360 361 <span class="i">$MassNumber</span> = <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">MostAbundantMassNumber</span>}<span class="sc">;</span> 362 363 <span class="k">return</span> <span class="i">$MassNumber</span><span class="sc">;</span> 364 <span class="s">}</span> 365 <span class="c">#</span> 366 <span class="c"># Get % natural abundance of natural isotope for an element with specfic mass number.</span> 367 <span class="c">#</span> <a name="GetElementNaturalIsotopeAbundance-"></a> 368 <span class="k">sub </span><span class="m">GetElementNaturalIsotopeAbundance</span> <span class="s">{</span> 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> 370 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> 371 372 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 373 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 374 <span class="s">}</span> 375 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span> 376 <span class="k">return</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">NaturalAbundance</span>}<span class="sc">;</span> 377 <span class="s">}</span> 378 <span class="k">else</span> <span class="s">{</span> 379 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 380 <span class="s">}</span> 381 <span class="s">}</span> 382 383 <span class="c">#</span> 384 <span class="c"># Get all available properties data for an element using element symbol or atomic number.</span> 385 <span class="c"># A reference to a hash array is returned with keys and values representing property</span> 386 <span class="c"># name and its values respectively.</span> 387 <span class="c">#</span> <a name="GetElementPropertiesData-"></a> 388 <span class="k">sub </span><span class="m">GetElementPropertiesData</span> <span class="s">{</span> 389 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 390 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> 391 392 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 393 <span class="k">return</span> \<span class="i">%</span>{<span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}}<span class="sc">;</span> 394 <span class="s">}</span> 395 <span class="k">else</span> <span class="s">{</span> 396 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 397 <span class="s">}</span> 398 <span class="s">}</span> 399 400 <span class="c">#</span> 401 <span class="c"># Get names of all available element properties. A reference to an array containing</span> 402 <span class="c"># names of all available properties is returned.</span> 403 <span class="c">#</span> <a name="GetElementPropertiesNames-"></a> 404 <span class="k">sub </span><span class="m">GetElementPropertiesNames</span> <span class="s">{</span> 405 <span class="k">my</span><span class="s">(</span><span class="i">$Mode</span><span class="s">)</span><span class="sc">;</span> 406 <span class="k">my</span><span class="s">(</span><span class="i">$PropertyName</span><span class="cm">,</span> <span class="i">@PropertyNames</span><span class="s">)</span><span class="sc">;</span> 407 408 <span class="i">$Mode</span> = <span class="q">'ByGroup'</span><span class="sc">;</span> 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> 410 <span class="s">(</span><span class="i">$Mode</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 411 <span class="s">}</span> 412 413 <span class="i">@PropertyNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 414 <span class="k">if</span> <span class="s">(</span><span class="i">$Mode</span> =~ <span class="q">/^Alphabetical$/i</span><span class="s">)</span> <span class="s">{</span> 415 <span class="c"># AtomicNumber, ElementSymbol and ElementName are always listed first...</span> 416 <span class="k">push</span> <span class="i">@PropertyNames</span><span class="cm">,</span> <span class="q">qw(AtomicNumber ElementSymbol ElementName)</span><span class="sc">;</span> 417 <span class="k">for</span> <span class="i">$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> 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> 419 <span class="k">push</span> <span class="i">@PropertyNames</span><span class="cm">,</span> <span class="i">$PropertyName</span><span class="sc">;</span> 420 <span class="s">}</span> 421 <span class="s">}</span> 422 <span class="s">}</span> 423 <span class="k">else</span> <span class="s">{</span> 424 <span class="k">push</span> <span class="i">@PropertyNames</span><span class="cm">,</span> <span class="i">@ElementPropertyNames</span><span class="sc">;</span> 425 <span class="s">}</span> 426 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@PropertyNames</span> <span class="co">:</span> \<span class="i">@PropertyNames</span><span class="s">)</span><span class="sc">;</span> 427 <span class="s">}</span> 428 429 <span class="c">#</span> 430 <span class="c"># Get names and units of all available element properties...</span> 431 <span class="c"># A reference to a hash array is returned with keys and values representing property</span> 432 <span class="c"># name and its units respectively. Names with no units contains empty strings as hash</span> 433 <span class="c"># values.</span> 434 <span class="c">#</span> <a name="GetElementPropertiesNamesAndUnits-"></a> 435 <span class="k">sub </span><span class="m">GetElementPropertiesNamesAndUnits</span> <span class="s">{</span> 436 437 <span class="k">return</span> \<span class="i">%ElementPropertyNamesMap</span><span class="sc">;</span> 438 <span class="s">}</span> 439 440 <span class="c">#</span> 441 <span class="c"># Get units for a specific element property. An empty string is returned for a property</span> 442 <span class="c"># with no units.</span> 443 <span class="c">#</span> <a name="GetElementPropertyUnits-"></a> 444 <span class="k">sub </span><span class="m">GetElementPropertyUnits</span> <span class="s">{</span> 445 <span class="k">my</span><span class="s">(</span><span class="i">$PropertyName</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 446 <span class="k">my</span><span class="s">(</span><span class="i">$PropertyUnits</span><span class="s">)</span><span class="sc">;</span> 447 448 <span class="i">$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> 449 450 <span class="k">return</span> <span class="i">$PropertyUnits</span><span class="sc">;</span> 451 <span class="s">}</span> 452 453 <span class="c">#</span> 454 <span class="c"># Is it a known element? Input is either an element symol or a atomic number.</span> 455 <span class="c">#</span> <a name="IsElement-"></a> 456 <span class="k">sub </span><span class="m">IsElement</span> <span class="s">{</span> 457 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 458 <span class="k">my</span><span class="s">(</span><span class="i">$Status</span><span class="s">)</span><span class="sc">;</span> 459 460 <span class="i">$Status</span> = <span class="s">(</span><span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> 461 462 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span> 463 <span class="s">}</span> 464 465 <span class="c">#</span> 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> 467 <span class="c">#</span> <a name="IsElementNaturalIsotopeMassNumber-"></a> 468 <span class="k">sub </span><span class="m">IsElementNaturalIsotopeMassNumber</span> <span class="s">{</span> 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> 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> 471 472 <span class="i">$Status</span> = <span class="n">0</span><span class="sc">;</span> 473 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 474 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span> 475 <span class="s">}</span> 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">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span> 477 <span class="i">$Status</span> = <span class="n">1</span><span class="sc">;</span> 478 <span class="s">}</span> 479 480 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span> 481 <span class="s">}</span> 482 483 <span class="c">#</span> 484 <span class="c"># Is it an available element property?</span> 485 <span class="c">#</span> <a name="IsElementProperty-"></a> 486 <span class="k">sub </span><span class="m">IsElementProperty</span> <span class="s">{</span> 487 <span class="k">my</span><span class="s">(</span><span class="i">$PropertyName</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 488 <span class="k">my</span><span class="s">(</span><span class="i">$Status</span><span class="s">)</span><span class="sc">;</span> 489 490 <span class="i">$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> 491 492 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span> 493 <span class="s">}</span> 494 495 <span class="c">#</span> 496 <span class="c"># Implents GetElement<PropertyName> for a valid proprty name.</span> 497 <span class="c">#</span> <a name="AUTOLOAD-"></a> 498 <span class="k">sub </span><span class="m">AUTOLOAD</span> <span class="s">{</span> 499 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 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> 501 502 <span class="i">$PropertyValue</span> = <span class="k">undef</span><span class="sc">;</span> 503 504 <span class="k">use</span> <span class="w">vars</span> <span class="q">qw($AUTOLOAD)</span><span class="sc">;</span> 505 <span class="i">$FunctionName</span> = <span class="i">$AUTOLOAD</span><span class="sc">;</span> 506 <span class="i">$FunctionName</span> =~ <span class="q">s/.*:://</span><span class="sc">;</span> 507 508 <span class="c"># Only Get<PropertyName> functions are supported...</span> 509 <span class="k">if</span> <span class="s">(</span><span class="i">$FunctionName</span> !~ <span class="q">/^GetElement/</span><span class="s">)</span> <span class="s">{</span> 510 <span class="w">croak</span> <span class="q">"Error: Function, PeriodicTable::$FunctionName, is not supported by AUTOLOAD in PeriodicTable module: Only GetElement<PropertyName> functions are implemented..."</span><span class="sc">;</span> 511 <span class="s">}</span> 512 513 <span class="i">$PropertyName</span> = <span class="i">$FunctionName</span><span class="sc">;</span> 514 <span class="i">$PropertyName</span> =~ <span class="q">s/^GetElement//</span><span class="sc">;</span> 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> 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, $PropertyName, specified..."</span><span class="sc">;</span> 517 <span class="s">}</span> 518 519 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 520 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 521 <span class="s">}</span> 522 <span class="i">$PropertyValue</span> = <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$PropertyName</span>}<span class="sc">;</span> 523 <span class="k">return</span> <span class="i">$PropertyValue</span><span class="sc">;</span> 524 <span class="s">}</span> 525 526 <span class="c">#</span> 527 <span class="c"># Get elements labels for group name specified using American or European style...</span> 528 <span class="c">#</span> <a name="_GetElementsByGroupLabel-"></a> 529 <span class="k">sub </span><span class="m">_GetElementsByGroupLabel</span> <span class="s">{</span> 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> 531 <span class="k">my</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span> 532 533 <span class="k">if</span> <span class="s">(</span><span class="i">$LabelStyle</span> =~ <span class="q">/^AmericanStyle$/i</span><span class="s">)</span> <span class="s">{</span> 534 <span class="i">$GroupNumber</span> = <span class="i">GetIUPACGroupNumberFromAmericanStyleGroupLabel</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span><span class="sc">;</span> 535 <span class="s">}</span> 536 <span class="k">elsif</span> <span class="s">(</span><span class="i">$LabelStyle</span> =~ <span class="q">/^EuropeanStyle$/i</span><span class="s">)</span> <span class="s">{</span> 537 <span class="i">$GroupNumber</span> = <span class="i">GetIUPACGroupNumberFromEuropeanStyleGroupLabel</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span><span class="sc">;</span> 538 <span class="s">}</span> 539 540 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 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> 542 <span class="s">}</span> 543 544 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">@GroupElements</span><span class="cm">,</span> <span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> 545 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 546 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupNumber</span> =~ <span class="q">/\,/</span><span class="s">)</span> <span class="s">{</span> 547 <span class="k">my</span><span class="s">(</span><span class="i">@GroupNumbers</span><span class="s">)</span><span class="sc">;</span> 548 549 <span class="i">@GroupNumbers</span> = <span class="k">split</span> <span class="q">/\,/</span><span class="cm">,</span> <span class="i">$GroupNumber</span><span class="sc">;</span> 550 <span class="k">for</span> <span class="i">$GroupNumber</span> <span class="s">(</span><span class="i">@GroupNumbers</span><span class="s">)</span> <span class="s">{</span> 551 <span class="i">@GroupElements</span> = <span class="i">GetElementsByGroupNumber</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span> 552 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">@GroupElements</span><span class="sc">;</span> 553 <span class="s">}</span> 554 <span class="s">}</span> 555 <span class="k">else</span> <span class="s">{</span> 556 <span class="i">@GroupElements</span> = <span class="i">GetElementsByGroupNumber</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span> 557 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">@GroupElements</span><span class="sc">;</span> 558 <span class="s">}</span> 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> 560 <span class="s">}</span> 561 562 <span class="c">#</span> 563 <span class="c"># Load PeriodicTableElementData.csv and PeriodicTableIsotopeData.csv files from</span> 564 <span class="c"># <MayaChemTools>/lib directory...</span> 565 <span class="c">#</span> <a name="_LoadPeriodicTableElementData-"></a> 566 <span class="k">sub </span><span class="m">_LoadPeriodicTableElementData</span> <span class="s">{</span> 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">$MayaChemToolsLibDir</span><span class="s">)</span><span class="sc">;</span> 568 569 <span class="i">$MayaChemToolsLibDir</span> = <span class="i">GetMayaChemToolsLibDirName</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 570 571 <span class="i">$ElementDataFile</span> = <span class="q">"$MayaChemToolsLibDir"</span> . <span class="q">"/data/PeriodicTableElementData.csv"</span><span class="sc">;</span> 572 <span class="i">$ElementIsotopeDataFile</span> = <span class="q">"$MayaChemToolsLibDir"</span> . <span class="q">"/data/PeriodicTableIsotopeData.csv"</span><span class="sc">;</span> 573 574 <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> 575 <span class="w">croak</span> <span class="q">"Error: MayaChemTools package file, $ElementDataFile, is missing: Possible installation problems..."</span><span class="sc">;</span> 576 <span class="s">}</span> 577 <span class="k">if</span> <span class="s">(</span>! <span class="k">-e</span> <span class="q">"$ElementIsotopeDataFile"</span><span class="s">)</span> <span class="s">{</span> 578 <span class="w">croak</span> <span class="q">"Error: MayaChemTools package file, $ElementIsotopeDataFile, is missing: Possible installation problems..."</span><span class="sc">;</span> 579 <span class="s">}</span> 580 581 <span class="i">_LoadElementData</span><span class="s">(</span><span class="i">$ElementDataFile</span><span class="s">)</span><span class="sc">;</span> 582 <span class="i">_LoadElementIsotopeData</span><span class="s">(</span><span class="i">$ElementIsotopeDataFile</span><span class="s">)</span><span class="sc">;</span> 583 <span class="s">}</span> 584 585 <span class="c">#</span> 586 <span class="c"># Load PeriodicTableElementData.csv file from <MayaChemTools>/lib directory...</span> 587 <span class="c">#</span> <a name="_LoadElementData-"></a> 588 <span class="k">sub </span><span class="m">_LoadElementData</span> <span class="s">{</span> 589 <span class="k">my</span><span class="s">(</span><span class="i">$ElementDataFile</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 590 591 <span class="i">%ElementDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 592 <span class="i">@ElementPropertyNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 593 <span class="i">%ElementPropertyNamesMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 594 <span class="i">%ElementSymbolMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 595 596 <span class="c"># Load atomic properties data for all elements...</span> 597 <span class="c">#</span> 598 <span class="c"># File Format:</span> 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> 600 <span class="c">#</span> 601 <span class="c">#</span> 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">$Units</span><span class="cm">,</span> <span class="i">@LineWords</span><span class="cm">,</span> <span class="i">@ColLabels</span><span class="s">)</span><span class="sc">;</span> 603 604 <span class="i">$InDelim</span> = <span class="q">"\,"</span><span class="sc">;</span> 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: $! ..."</span><span class="sc">;</span> 606 607 <span class="c"># Skip lines up to column labels...</span> 608 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$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> 609 <span class="k">if</span> <span class="s">(</span><span class="i">$Line</span> !~ <span class="q">/^#/</span><span class="s">)</span> <span class="s">{</span> 610 <span class="k">last</span> <span class="j">LINE</span><span class="sc">;</span> 611 <span class="s">}</span> 612 <span class="s">}</span> 613 <span class="i">@ColLabels</span>= <span class="i">quotewords</span><span class="s">(</span><span class="i">$InDelim</span><span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span> 614 <span class="i">$NumOfCols</span> = <span class="i">@ColLabels</span><span class="sc">;</span> 615 616 <span class="c"># Extract property names from column labels - and unit names where appropriate...</span> 617 <span class="i">@ElementPropertyNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 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> 619 <span class="i">$Name</span> = <span class="i">$ColLabels</span>[<span class="i">$Index</span>]<span class="sc">;</span> 620 <span class="i">$Units</span> = <span class="q">""</span><span class="sc">;</span> 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> 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">/\(/</span><span class="cm">,</span> <span class="i">$Name</span><span class="sc">;</span> 623 <span class="i">$Units</span> =~ <span class="q">s/\)//g</span><span class="sc">;</span> 624 <span class="s">}</span> 625 <span class="k">push</span> <span class="i">@ElementPropertyNames</span><span class="cm">,</span> <span class="i">$Name</span><span class="sc">;</span> 626 627 <span class="c"># Store element names and units...</span> 628 <span class="i">$ElementPropertyNamesMap</span>{<span class="i">$Name</span>} = <span class="i">$Units</span><span class="sc">;</span> 629 <span class="s">}</span> 630 631 <span class="c"># Process element data...</span> 632 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$Line</span> = <span class="i">GetTextLine</span><span class="s">(</span>\<span class="i">*ELEMENTDATAFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 633 <span class="k">if</span> <span class="s">(</span><span class="i">$Line</span> =~ <span class="q">/^#/</span><span class="s">)</span> <span class="s">{</span> 634 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span> 635 <span class="s">}</span> 636 <span class="i">@LineWords</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 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> 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> 639 <span class="w">croak</span> <span class="q">"Error: The number of data fields, @LineWords, in $ElementDataFile must be $NumOfCols.\nLine: $Line..."</span><span class="sc">;</span> 640 <span class="s">}</span> 641 <span class="i">$AtomicNumber</span> = <span class="i">$LineWords</span>[<span class="n">0</span>]<span class="sc">;</span> <span class="i">$ElementSymbol</span> = <span class="i">$LineWords</span>[<span class="n">1</span>]<span class="sc">;</span> 642 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}<span class="s">)</span> <span class="s">{</span> 643 <span class="w">carp</span> <span class="q">"Warning: Ignoring data for element $ElementSymbol: It has already been loaded.\nLine: $Line...."</span><span class="sc">;</span> 644 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span> 645 <span class="s">}</span> 646 647 <span class="c"># Store all the values...</span> 648 <span class="i">%</span>{<span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 649 <span class="k">for</span> <span class="i">$Index</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#LineWords</span><span class="s">)</span> <span class="s">{</span> 650 <span class="i">$Name</span> = <span class="i">$ElementPropertyNames</span>[<span class="i">$Index</span>]<span class="sc">;</span> 651 <span class="i">$Value</span> = <span class="i">$LineWords</span>[<span class="i">$Index</span>]<span class="sc">;</span> 652 <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$Name</span>} = <span class="i">$Value</span><span class="sc">;</span> 653 <span class="s">}</span> 654 <span class="s">}</span> 655 <span class="k">close</span> <span class="w">ELEMENTDATAFILE</span><span class="sc">;</span> 656 657 <span class="c"># Setup the element symbol map as well...</span> 658 <span class="i">_SetupElementSymbolMap</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 659 <span class="s">}</span> 660 661 <span class="c">#</span> 662 <span class="c"># Load PeriodicTableIsotopeData.csv files from <MayaChemTools>/lib directory...</span> 663 <span class="c">#</span> <a name="_LoadElementIsotopeData-"></a> 664 <span class="k">sub </span><span class="m">_LoadElementIsotopeData</span> <span class="s">{</span> 665 <span class="k">my</span><span class="s">(</span><span class="i">$ElementIsotopeDataFile</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 666 667 <span class="i">%ElementIsotopeDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 668 <span class="i">%ElementIsotopeDerivedDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 669 670 <span class="c"># Load isotope data for all elements...</span> 671 <span class="c">#</span> 672 <span class="c"># File format:</span> 673 <span class="c"># "Atomic Number","Isotope Symbol","Mass Number","Relative Atomic Mass","% Natural Abundnace"</span> 674 <span class="c">#</span> 675 <span class="c"># Empty values for "Relative Atomic Mass" and "% Natural Abundnace" imply absence of any</span> 676 <span class="c"># naturally occuring isotopes for the element.</span> 677 <span class="c">#</span> 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">$NumOfCols</span><span class="cm">,</span> <span class="i">@ColLabels</span><span class="cm">,</span> <span class="i">@LineWords</span><span class="s">)</span><span class="sc">;</span> 679 680 <span class="i">$InDelim</span> = <span class="q">"\,"</span><span class="sc">;</span> 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: $! ..."</span><span class="sc">;</span> 682 683 <span class="c"># Skip lines up to column labels...</span> 684 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$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> 685 <span class="k">if</span> <span class="s">(</span><span class="i">$Line</span> !~ <span class="q">/^#/</span><span class="s">)</span> <span class="s">{</span> 686 <span class="k">last</span> <span class="j">LINE</span><span class="sc">;</span> 687 <span class="s">}</span> 688 <span class="s">}</span> 689 <span class="i">@ColLabels</span>= <span class="i">quotewords</span><span class="s">(</span><span class="i">$InDelim</span><span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span> 690 <span class="i">$NumOfCols</span> = <span class="i">@ColLabels</span><span class="sc">;</span> 691 692 <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">$NaturalAbundance</span><span class="cm">,</span> <span class="i">%ZeroNaturalAbundanceMap</span><span class="s">)</span><span class="sc">;</span> 693 <span class="i">%ZeroNaturalAbundanceMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 694 695 <span class="c"># Process element data...</span> 696 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$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> 697 <span class="k">if</span> <span class="s">(</span><span class="i">$Line</span> =~ <span class="q">/^#/</span><span class="s">)</span> <span class="s">{</span> 698 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span> 699 <span class="s">}</span> 700 <span class="i">@LineWords</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 701 <span class="i">@LineWords</span> = <span class="i">quotewords</span><span class="s">(</span><span class="i">$InDelim</span><span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span> 702 <span class="k">if</span> <span class="s">(</span><span class="i">@LineWords</span> != <span class="i">$NumOfCols</span><span class="s">)</span> <span class="s">{</span> 703 <span class="w">croak</span> <span class="q">"Error: The number of data fields, @LineWords, in $ElementIsotopeDataFile must be $NumOfCols.\nLine: $Line..."</span><span class="sc">;</span> 704 <span class="s">}</span> 705 <span class="s">(</span><span class="i">$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> 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> 707 <span class="c"># Only one isotope data line allowed for elements with no natural isotopes...</span> 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: $Line..."</span><span class="sc">;</span> 709 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span> 710 <span class="s">}</span> 711 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$NaturalAbundance</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 712 <span class="i">$RelativeAtomicMass</span> = <span class="n">0</span><span class="sc">;</span> 713 <span class="i">$NaturalAbundance</span> = <span class="n">0</span><span class="sc">;</span> 714 <span class="i">$ZeroNaturalAbundanceMap</span>{<span class="i">$AtomicNumber</span>} = <span class="n">1</span><span class="sc">;</span> 715 <span class="s">}</span> 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> 717 <span class="c"># Additional data for an existing element...</span> 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> 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: $Line..."</span><span class="sc">;</span> 720 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span> 721 <span class="s">}</span> 722 <span class="s">}</span> 723 <span class="k">else</span> <span class="s">{</span> 724 <span class="c"># Data for a new element...</span> 725 <span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 726 <span class="s">}</span> 727 <span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 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> 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> 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> 731 <span class="s">}</span> 732 <span class="k">close</span> <span class="w">ISOTOPEDATAFILE</span><span class="sc">;</span> 733 734 <span class="i">_SetupElementIsotopeDerivedDataMap</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> 735 <span class="s">}</span> 736 737 <span class="c">#</span> 738 <span class="c"># Map mass number of most abundant isotope for each element; additionally,</span> 739 <span class="c"># count number of isotopes as well.</span> 740 <span class="c">#</span> <a name="_SetupElementIsotopeDerivedDataMap-"></a> 741 <span class="k">sub </span><span class="m">_SetupElementIsotopeDerivedDataMap</span> <span class="s">{</span> 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> 743 744 <span class="i">%ElementIsotopeDerivedDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 745 746 <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">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementIsotopeDataMap</span><span class="s">)</span> <span class="s">{</span> 747 <span class="i">$IsotopeCount</span> = <span class="n">0</span><span class="sc">;</span> 748 <span class="i">$MostAbundantMassNumber</span> = <span class="n">0</span><span class="sc">;</span> 749 <span class="i">$MostNaturalAbundance</span> = <span class="n">0</span><span class="sc">;</span> 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">$AtomicNumber</span>}}<span class="s">)</span> <span class="s">{</span> 751 <span class="i">$NaturalAbundance</span> = <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">NaturalAbundance</span>}<span class="sc">;</span> 752 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$NaturalAbundance</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> 753 <span class="c"># No natural isotopes available...</span> 754 <span class="i">$MostAbundantMassNumber</span> = <span class="i">$MassNumber</span><span class="sc">;</span> 755 <span class="k">last</span> <span class="j">MASSNUMBER</span><span class="sc">;</span> 756 <span class="s">}</span> 757 <span class="k">if</span> <span class="s">(</span><span class="i">$NaturalAbundance</span> == <span class="n">0</span><span class="s">)</span> <span class="s">{</span> 758 <span class="c"># Not a natural isotope; Listed in periodic table data file to support non-natural</span> 759 <span class="c"># elements such as T. It's not included in natural isotope count...</span> 760 <span class="k">next</span> <span class="j">MASSNUMBER</span><span class="sc">;</span> 761 <span class="s">}</span> 762 <span class="i">$IsotopeCount</span>++<span class="sc">;</span> 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> 764 <span class="i">$MostAbundantMassNumber</span> = <span class="i">$MassNumber</span><span class="sc">;</span> 765 <span class="i">$MostNaturalAbundance</span> = <span class="i">$NaturalAbundance</span><span class="sc">;</span> 766 <span class="s">}</span> 767 <span class="s">}</span> 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> 769 <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">IsotopeCount</span>} = <span class="i">$IsotopeCount</span><span class="sc">;</span> 770 <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">MostAbundantMassNumber</span>} = <span class="i">$MostAbundantMassNumber</span><span class="sc">;</span> 771 <span class="s">}</span> 772 <span class="s">}</span> 773 774 <span class="c">#</span> 775 <span class="c"># Setup element symbol map...</span> 776 <span class="c">#</span> <a name="_SetupElementSymbolMap-"></a> 777 <span class="k">sub </span><span class="m">_SetupElementSymbolMap</span> <span class="s">{</span> 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> 779 780 <span class="i">%ElementSymbolMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> 781 782 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span> 783 <span class="i">$ElementSymbol</span> = <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span> 784 <span class="i">$ElementSymbolMap</span>{<span class="i">$ElementSymbol</span>} = <span class="i">$AtomicNumber</span><span class="sc">;</span> 785 <span class="s">}</span> 786 <span class="s">}</span> 787 788 <span class="c"># Validate element ID...</span> <a name="_ValidateElementID-"></a> 789 <span class="k">sub </span><span class="m">_ValidateElementID</span> <span class="s">{</span> 790 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> 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> 792 793 <span class="k">if</span> <span class="s">(</span><span class="i">$ElementID</span> =~ <span class="q">/[^0-9]/</span><span class="s">)</span> <span class="s">{</span> 794 <span class="c"># Assume atomic symbol...</span> 795 <span class="i">$ElementSymbol</span> = <span class="i">$ElementID</span><span class="sc">;</span> 796 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementSymbolMap</span>{<span class="i">$ElementSymbol</span>}<span class="s">)</span> <span class="s">{</span> 797 <span class="i">$AtomicNumber</span> = <span class="i">$ElementSymbolMap</span>{<span class="i">$ElementSymbol</span>}<span class="sc">;</span> 798 <span class="s">}</span> 799 <span class="k">else</span> <span class="s">{</span> 800 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 801 <span class="s">}</span> 802 <span class="s">}</span> 803 <span class="k">else</span> <span class="s">{</span> 804 <span class="c"># Assume atomic number...</span> 805 <span class="i">$AtomicNumber</span> = <span class="i">$ElementID</span><span class="sc">;</span> 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> 807 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> 808 <span class="s">}</span> 809 <span class="s">}</span> 810 <span class="k">return</span> <span class="i">$AtomicNumber</span><span class="sc">;</span> 811 <span class="s">}</span> 812 <a name="EOF-"></a></pre> <p> </p> <br /> <center> <img src="../../../images/h2o2.png"> </center> </body> </html>