Mercurial > repos > deepakjadmin > mayatool3_test3
diff mayachemtools/docs/modules/html/code/PeriodicTable.html @ 0:73ae111cf86f draft
Uploaded
| author | deepakjadmin |
|---|---|
| date | Wed, 20 Jan 2016 11:55:01 -0500 |
| parents | |
| children |
line wrap: on
line diff
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mayachemtools/docs/modules/html/code/PeriodicTable.html Wed Jan 20 11:55:01 2016 -0500 @@ -0,0 +1,833 @@ +<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>