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comparison mayachemtools/docs/modules/html/code/PeriodicTable.html @ 0:73ae111cf86f draft
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| author | deepakjadmin |
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| date | Wed, 20 Jan 2016 11:55:01 -0500 |
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| 1 <html> | |
| 2 <head> | |
| 3 <title>MayaChemTools:Code:PeriodicTable.pm</title> | |
| 4 <meta http-equiv="content-type" content="text/html;charset=utf-8"> | |
| 5 <link rel="stylesheet" type="text/css" href="../../../css/MayaChemToolsCode.css"> | |
| 6 </head> | |
| 7 <body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10"> | |
| 8 <br/> | |
| 9 <center> | |
| 10 <a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a> | |
| 11 </center> | |
| 12 <br/> | |
| 13 <pre> | |
| 14 <a name="package-PeriodicTable-"></a> 1 <span class="k">package </span><span class="i">PeriodicTable</span><span class="sc">;</span> | |
| 15 2 <span class="c">#</span> | |
| 16 3 <span class="c"># $RCSfile: PeriodicTable.pm,v $</span> | |
| 17 4 <span class="c"># $Date: 2015/02/28 20:47:18 $</span> | |
| 18 5 <span class="c"># $Revision: 1.37 $</span> | |
| 19 6 <span class="c">#</span> | |
| 20 7 <span class="c"># Author: Manish Sud <msud@san.rr.com></span> | |
| 21 8 <span class="c">#</span> | |
| 22 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span> | |
| 23 10 <span class="c">#</span> | |
| 24 11 <span class="c"># This file is part of MayaChemTools.</span> | |
| 25 12 <span class="c">#</span> | |
| 26 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span> | |
| 27 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span> | |
| 28 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span> | |
| 29 16 <span class="c"># later version.</span> | |
| 30 17 <span class="c">#</span> | |
| 31 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span> | |
| 32 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span> | |
| 33 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span> | |
| 34 21 <span class="c"># details.</span> | |
| 35 22 <span class="c">#</span> | |
| 36 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span> | |
| 37 24 <span class="c"># along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or</span> | |
| 38 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span> | |
| 39 26 <span class="c"># Boston, MA, 02111-1307, USA.</span> | |
| 40 27 <span class="c">#</span> | |
| 41 28 | |
| 42 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span> | |
| 43 30 <span class="k">use</span> <span class="w">Carp</span><span class="sc">;</span> | |
| 44 31 <span class="k">use</span> <span class="w">Text::ParseWords</span><span class="sc">;</span> | |
| 45 32 <span class="k">use</span> <span class="w">TextUtil</span><span class="sc">;</span> | |
| 46 33 <span class="k">use</span> <span class="w">FileUtil</span><span class="sc">;</span> | |
| 47 34 | |
| 48 35 <span class="k">use</span> <span class="w">vars</span> <span class="q">qw(@ISA @EXPORT @EXPORT_OK %EXPORT_TAGS)</span><span class="sc">;</span> | |
| 49 36 | |
| 50 37 <span class="i">@ISA</span> = <span class="q">qw(Exporter)</span><span class="sc">;</span> | |
| 51 38 <span class="i">@EXPORT</span> = <span class="q">qw()</span><span class="sc">;</span> | |
| 52 39 <span class="i">@EXPORT_OK</span> = <span class="q">qw(GetElements GetElementsByGroupName GetElementsByGroupNumber GetElementsByAmericanStyleGroupLabel GetElementsByEuropeanStyleGroupLabel GetElementsByPeriodNumber GetElementMostAbundantNaturalIsotopeData GetElementNaturalIsotopeCount GetElementNaturalIsotopesData GetElementNaturalIsotopeAbundance GetElementMostAbundantNaturalIsotopeMass GetElementMostAbundantNaturalIsotopeMassNumber GetElementNaturalIsotopeMass GetElementPropertiesData GetElementPropertiesNames GetElementPropertiesNamesAndUnits GetElementPropertyUnits GetIUPACGroupNumberFromAmericanStyleGroupLabel GetIUPACGroupNumberFromEuropeanStyleGroupLabel IsElement IsElementNaturalIsotopeMassNumber IsElementProperty)</span><span class="sc">;</span> | |
| 53 40 | |
| 54 41 <span class="i">%EXPORT_TAGS</span> = <span class="s">(</span><span class="w">all</span> <span class="cm">=></span> <span class="s">[</span><span class="i">@EXPORT</span><span class="cm">,</span> <span class="i">@EXPORT_OK</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span> | |
| 55 42 | |
| 56 43 <span class="c">#</span> | |
| 57 44 <span class="c"># Load atomic properties and isotope data for elements...</span> | |
| 58 45 <span class="c">#</span> | |
| 59 46 <span class="k">my</span><span class="s">(</span><span class="i">%ElementDataMap</span><span class="cm">,</span> <span class="i">%ElementIsotopeDataMap</span><span class="cm">,</span> <span class="i">%ElementSymbolMap</span><span class="cm">,</span> <span class="i">@ElementPropertyNames</span><span class="cm">,</span> <span class="i">%ElementPropertyNamesMap</span><span class="cm">,</span> <span class="i">%ElementIsotopeDerivedDataMap</span><span class="s">)</span><span class="sc">;</span> | |
| 60 47 <span class="i">_LoadPeriodicTableElementData</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 61 48 | |
| 62 49 <span class="c">#</span> | |
| 63 50 <span class="c"># Get a list of all known element symbols...</span> | |
| 64 51 <span class="c">#</span> | |
| 65 <a name="GetElements-"></a> 52 <span class="k">sub </span><span class="m">GetElements</span> <span class="s">{</span> | |
| 66 53 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> | |
| 67 54 | |
| 68 55 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 69 56 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span><span class="i">$a</span> <=> <span class="i">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span> | |
| 70 57 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span> | |
| 71 58 <span class="s">}</span> | |
| 72 59 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@ElementSymbols</span> <span class="co">:</span> \<span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> | |
| 73 60 <span class="s">}</span> | |
| 74 61 | |
| 75 62 <span class="c">#</span> | |
| 76 63 <span class="c"># Get element symbols of elements with a specific group name. Valid group</span> | |
| 77 64 <span class="c"># names are: Alkali metals, Alkaline earth metals, Coinage metals, Pnictogens,</span> | |
| 78 65 <span class="c"># Chalcogens, Halogens, Noble gases; Additionally, usage of Lanthanides (Lanthanoids)</span> | |
| 79 66 <span class="c"># and Actinides (Actinoids) is also supported.</span> | |
| 80 67 <span class="c">#</span> | |
| 81 <a name="GetElementsByGroupName-"></a> 68 <span class="k">sub </span><span class="m">GetElementsByGroupName</span> <span class="s">{</span> | |
| 82 69 <span class="k">my</span><span class="s">(</span><span class="i">$SpecifiedGroupName</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 83 70 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">$GroupName</span><span class="s">)</span><span class="sc">;</span> | |
| 84 71 | |
| 85 72 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$SpecifiedGroupName</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 86 73 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="s">(</span><span class="s">)</span> <span class="co">:</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span> | |
| 87 74 <span class="s">}</span> | |
| 88 75 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedGroupName</span> =~ <span class="q">/Lanthanide/i</span><span class="s">)</span> <span class="s">{</span> | |
| 89 76 <span class="i">$SpecifiedGroupName</span> = <span class="q">'Lanthanoids'</span><span class="sc">;</span> | |
| 90 77 <span class="s">}</span> | |
| 91 78 <span class="k">elsif</span> <span class="s">(</span><span class="i">$SpecifiedGroupName</span> =~ <span class="q">/Actinide/i</span><span class="s">)</span> <span class="s">{</span> | |
| 92 79 <span class="i">$SpecifiedGroupName</span> = <span class="q">'Actinoids'</span><span class="sc">;</span> | |
| 93 80 <span class="s">}</span> | |
| 94 81 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 95 82 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span><span class="i">$a</span> <=> <span class="i">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span> | |
| 96 83 <span class="i">$GroupName</span> = <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">GroupName</span>}<span class="sc">;</span> | |
| 97 84 <span class="k">if</span> <span class="s">(</span><span class="i">$SpecifiedGroupName</span> =~ <span class="q">/$GroupName/i</span> <span class="s">)</span> <span class="s">{</span> | |
| 98 85 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span> | |
| 99 86 <span class="s">}</span> | |
| 100 87 <span class="s">}</span> | |
| 101 88 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@ElementSymbols</span> <span class="co">:</span> \<span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> | |
| 102 89 <span class="s">}</span> | |
| 103 90 | |
| 104 91 <span class="c">#</span> | |
| 105 92 <span class="c"># Get element symbols of elements in a specific IUPAC group number.</span> | |
| 106 93 <span class="c"># A reference to an array containing element symbols is returned.</span> | |
| 107 94 <span class="c">#</span> | |
| 108 <a name="GetElementsByGroupNumber-"></a> 95 <span class="k">sub </span><span class="m">GetElementsByGroupNumber</span> <span class="s">{</span> | |
| 109 96 <span class="k">my</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 110 97 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> | |
| 111 98 | |
| 112 99 <span class="k">if</span> <span class="s">(</span>!<span class="i">IsInteger</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 113 100 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="s">(</span><span class="s">)</span> <span class="co">:</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span> | |
| 114 101 <span class="s">}</span> | |
| 115 102 | |
| 116 103 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 117 104 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span><span class="i">$a</span> <=> <span class="i">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span> | |
| 118 105 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupNumber</span> <span class="k">eq</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">GroupNumber</span>}<span class="s">)</span> <span class="s">{</span> | |
| 119 106 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span> | |
| 120 107 <span class="s">}</span> | |
| 121 108 <span class="s">}</span> | |
| 122 109 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@ElementSymbols</span> <span class="co">:</span> \<span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> | |
| 123 110 <span class="s">}</span> | |
| 124 111 | |
| 125 112 <span class="c">#</span> | |
| 126 113 <span class="c"># Get element symbols of elements in a specific American style group label.</span> | |
| 127 114 <span class="c"># A reference to an array containing element symbols is returned.</span> | |
| 128 115 <span class="c">#</span> | |
| 129 <a name="GetElementsByAmericanStyleGroupLabel-"></a> 116 <span class="k">sub </span><span class="m">GetElementsByAmericanStyleGroupLabel</span> <span class="s">{</span> | |
| 130 117 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 131 118 | |
| 132 119 <span class="k">return</span> <span class="i">_GetElementsByGroupLabel</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="cm">,</span> <span class="q">'AmericanStyle'</span><span class="s">)</span><span class="sc">;</span> | |
| 133 120 <span class="s">}</span> | |
| 134 121 | |
| 135 122 <span class="c">#</span> | |
| 136 123 <span class="c"># Get element symbols of elements in a specific European style group label.</span> | |
| 137 124 <span class="c"># A reference to an array containing element symbols is returned.</span> | |
| 138 125 <span class="c">#</span> | |
| 139 <a name="GetElementsByEuropeanStyleGroupLabel-"></a> 126 <span class="k">sub </span><span class="m">GetElementsByEuropeanStyleGroupLabel</span> <span class="s">{</span> | |
| 140 127 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 141 128 | |
| 142 129 <span class="k">return</span> <span class="i">_GetElementsByGroupLabel</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="cm">,</span> <span class="q">'EuropeanStyle'</span><span class="s">)</span><span class="sc">;</span> | |
| 143 130 <span class="s">}</span> | |
| 144 131 | |
| 145 132 <span class="c">#</span> | |
| 146 133 <span class="c"># Get IUPAC group number from American style group label. A comma delimited</span> | |
| 147 134 <span class="c"># string is returned for group VIII or VIIIB.</span> | |
| 148 135 <span class="c">#</span> | |
| 149 <a name="GetIUPACGroupNumberFromAmericanStyleGroupLabel-"></a> 136 <span class="k">sub </span><span class="m">GetIUPACGroupNumberFromAmericanStyleGroupLabel</span> <span class="s">{</span> | |
| 150 137 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 151 138 <span class="k">my</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 152 139 | |
| 153 140 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 154 141 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 155 142 <span class="s">}</span> | |
| 156 143 <span class="i">$GroupNumber</span> = <span class="q">""</span><span class="sc">;</span> | |
| 157 144 <span class="j">SWITCH:</span> <span class="s">{</span> | |
| 158 145 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">1</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 159 146 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">2</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 160 147 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">3</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 161 148 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IVB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">4</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 162 149 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">5</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 163 150 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">6</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 164 151 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">7</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 165 152 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^(VIII|VIIIB)$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="q">'8,9,10'</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 166 153 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">11</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 167 154 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">12</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 168 155 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">13</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 169 156 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IVA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">14</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 170 157 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">15</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 171 158 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">16</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 172 159 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">17</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 173 160 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIIIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">18</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 174 161 <span class="i">$GroupNumber</span> = <span class="q">""</span><span class="sc">;</span> | |
| 175 162 <span class="s">}</span> | |
| 176 163 <span class="k">if</span> <span class="s">(</span>!<span class="i">$GroupNumber</span><span class="s">)</span> <span class="s">{</span> | |
| 177 164 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 178 165 <span class="s">}</span> | |
| 179 166 <span class="k">return</span> <span class="i">$GroupNumber</span><span class="sc">;</span> | |
| 180 167 <span class="s">}</span> | |
| 181 168 | |
| 182 169 <span class="c">#</span> | |
| 183 170 <span class="c"># Get IUPAC group number from European style group label. A comma delimited</span> | |
| 184 171 <span class="c"># string is returned for group VIII or VIIIA</span> | |
| 185 172 <span class="c">#</span> | |
| 186 <a name="GetIUPACGroupNumberFromEuropeanStyleGroupLabel-"></a> 173 <span class="k">sub </span><span class="m">GetIUPACGroupNumberFromEuropeanStyleGroupLabel</span> <span class="s">{</span> | |
| 187 174 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 188 175 <span class="k">my</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 189 176 | |
| 190 177 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 191 178 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 192 179 <span class="s">}</span> | |
| 193 180 <span class="i">$GroupNumber</span> = <span class="q">""</span><span class="sc">;</span> | |
| 194 181 <span class="j">SWITCH:</span> <span class="s">{</span> | |
| 195 182 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">1</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 196 183 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">2</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 197 184 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">3</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 198 185 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IVA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">4</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 199 186 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">5</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 200 187 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">6</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 201 188 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIIA$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">7</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 202 189 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^(VIII|VIIIA)$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="q">'8,9,10'</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 203 190 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">11</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 204 191 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">12</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 205 192 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IIIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">13</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 206 193 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^IVB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">14</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 207 194 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">15</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 208 195 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">16</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 209 196 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">17</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 210 197 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupLabel</span> =~ <span class="q">/^VIIIB$/</span><span class="s">)</span> <span class="s">{</span> <span class="i">$GroupNumber</span> = <span class="n">18</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span> | |
| 211 198 <span class="i">$GroupNumber</span> = <span class="q">""</span><span class="sc">;</span> | |
| 212 199 <span class="s">}</span> | |
| 213 200 <span class="k">if</span> <span class="s">(</span>!<span class="i">$GroupNumber</span><span class="s">)</span> <span class="s">{</span> | |
| 214 201 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 215 202 <span class="s">}</span> | |
| 216 203 <span class="k">return</span> <span class="i">$GroupNumber</span><span class="sc">;</span> | |
| 217 204 <span class="s">}</span> | |
| 218 205 | |
| 219 206 <span class="c">#</span> | |
| 220 207 <span class="c"># Get element symbols of elements in a specific period number.</span> | |
| 221 208 <span class="c"># A reference to an array containing element symbols is returned.</span> | |
| 222 209 <span class="c">#</span> | |
| 223 <a name="GetElementsByPeriodNumber-"></a> 210 <span class="k">sub </span><span class="m">GetElementsByPeriodNumber</span> <span class="s">{</span> | |
| 224 211 <span class="k">my</span><span class="s">(</span><span class="i">$SpecifiedPeriodNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 225 212 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$PeriodNumber</span><span class="cm">,</span> <span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> | |
| 226 213 | |
| 227 214 <span class="k">if</span> <span class="s">(</span>!<span class="i">IsInteger</span><span class="s">(</span><span class="i">$SpecifiedPeriodNumber</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 228 215 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="s">(</span><span class="s">)</span> <span class="co">:</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span> | |
| 229 216 <span class="s">}</span> | |
| 230 217 | |
| 231 218 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 232 219 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span><span class="i">$a</span> <=> <span class="i">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span> | |
| 233 220 <span class="i">$PeriodNumber</span> = <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">PeriodNumber</span>}<span class="sc">;</span> | |
| 234 221 <span class="k">if</span> <span class="s">(</span><span class="i">$PeriodNumber</span> =~ <span class="q">/\(/</span><span class="s">)</span> <span class="s">{</span> | |
| 235 222 <span class="c"># Lanthanides and Actinides...</span> | |
| 236 223 <span class="s">(</span><span class="i">$PeriodNumber</span><span class="s">)</span> = <span class="k">split</span> <span class="q">/\(/</span><span class="cm">,</span> <span class="i">$PeriodNumber</span><span class="sc">;</span> | |
| 237 224 <span class="s">}</span> | |
| 238 225 <span class="k">if</span> <span class="s">(</span><span class="i">$PeriodNumber</span> == <span class="i">$SpecifiedPeriodNumber</span><span class="s">)</span> <span class="s">{</span> | |
| 239 226 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span> | |
| 240 227 <span class="s">}</span> | |
| 241 228 <span class="s">}</span> | |
| 242 229 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@ElementSymbols</span> <span class="co">:</span> \<span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> | |
| 243 230 <span class="s">}</span> | |
| 244 231 | |
| 245 232 <span class="c">#</span> | |
| 246 233 <span class="c"># Get data for most abundant isotope of an element using element symbol or atomic number.</span> | |
| 247 234 <span class="c">#</span> | |
| 248 <a name="GetElementMostAbundantNaturalIsotopeData-"></a> 235 <span class="k">sub </span><span class="m">GetElementMostAbundantNaturalIsotopeData</span> <span class="s">{</span> | |
| 249 236 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 250 237 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 251 238 | |
| 252 239 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 253 240 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="s">(</span><span class="s">)</span> <span class="co">:</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span> | |
| 254 241 <span class="s">}</span> | |
| 255 242 | |
| 256 243 <span class="k">my</span><span class="s">(</span><span class="i">@IsotopeData</span><span class="cm">,</span> <span class="i">$IsotopeSymbol</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$RelativeAtomicMass</span><span class="cm">,</span> <span class="i">$NaturalAbundance</span><span class="s">)</span><span class="sc">;</span> | |
| 257 244 <span class="i">$MassNumber</span> = <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">MostAbundantMassNumber</span>}<span class="sc">;</span> | |
| 258 245 <span class="i">$IsotopeSymbol</span> = <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">IsotopeSymbol</span>}<span class="sc">;</span> | |
| 259 246 <span class="i">$RelativeAtomicMass</span> = <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">RelativeAtomicMass</span>}<span class="sc">;</span> | |
| 260 247 <span class="i">$NaturalAbundance</span> = <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">NaturalAbundance</span>}<span class="sc">;</span> | |
| 261 248 <span class="i">@IsotopeData</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 262 249 <span class="i">@IsotopeData</span> = <span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$IsotopeSymbol</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$RelativeAtomicMass</span><span class="cm">,</span> <span class="i">$NaturalAbundance</span><span class="s">)</span><span class="sc">;</span> | |
| 263 250 | |
| 264 251 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@IsotopeData</span> <span class="co">:</span> \<span class="i">@IsotopeData</span><span class="s">)</span><span class="sc">;</span> | |
| 265 252 | |
| 266 253 <span class="s">}</span> | |
| 267 254 <span class="c">#</span> | |
| 268 255 <span class="c"># Get natural isotope count for an element...</span> | |
| 269 256 <span class="c">#</span> | |
| 270 <a name="GetElementNaturalIsotopeCount-"></a> 257 <span class="k">sub </span><span class="m">GetElementNaturalIsotopeCount</span> <span class="s">{</span> | |
| 271 258 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 272 259 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 273 260 | |
| 274 261 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 275 262 <span class="k">return</span> <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">IsotopeCount</span>}<span class="sc">;</span> | |
| 276 263 <span class="s">}</span> | |
| 277 264 <span class="k">else</span> <span class="s">{</span> | |
| 278 265 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 279 266 <span class="s">}</span> | |
| 280 267 <span class="s">}</span> | |
| 281 268 | |
| 282 269 <span class="c">#</span> | |
| 283 270 <span class="c"># Get all available isotope data for an element using element symbol or atomic number or</span> | |
| 284 271 <span class="c"># data for a specific mass number using one of these two invocation methods:</span> | |
| 285 272 <span class="c">#</span> | |
| 286 273 <span class="c"># $HashRef = GetElementNaturalIsotopesData($ElementID);</span> | |
| 287 274 <span class="c">#</span> | |
| 288 275 <span class="c"># $HashRef = GetElementNaturalIsotopesData($ElementID, $MassNumber);</span> | |
| 289 276 <span class="c">#</span> | |
| 290 277 <span class="c"># In the first mode, a reference to a two-dimensional hash array is return where first</span> | |
| 291 278 <span class="c"># and second dimension keys correspond to mass number and isotope data labels.</span> | |
| 292 279 <span class="c">#</span> | |
| 293 280 <span class="c"># And in the second mode, a refernce to one-dimensional hash array is returned with</span> | |
| 294 281 <span class="c"># keys and values corresponding to isotope data label and values.</span> | |
| 295 282 <span class="c">#</span> | |
| 296 <a name="GetElementNaturalIsotopesData-"></a> 283 <span class="k">sub </span><span class="m">GetElementNaturalIsotopesData</span> <span class="s">{</span> | |
| 297 284 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$InvocationMode</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 298 285 | |
| 299 286 <span class="k">if</span> <span class="s">(</span><span class="i">@_</span> == <span class="n">2</span><span class="s">)</span> <span class="s">{</span> | |
| 300 287 <span class="s">(</span><span class="i">$ElementID</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 301 288 <span class="i">$InvocationMode</span> = <span class="n">2</span><span class="sc">;</span> | |
| 302 289 <span class="s">}</span> | |
| 303 290 <span class="k">else</span> <span class="s">{</span> | |
| 304 291 <span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 305 292 <span class="i">$InvocationMode</span> = <span class="n">1</span><span class="sc">;</span> | |
| 306 293 <span class="s">}</span> | |
| 307 294 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 308 295 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 309 296 <span class="s">}</span> | |
| 310 297 <span class="k">if</span> <span class="s">(</span><span class="i">$InvocationMode</span> == <span class="n">1</span><span class="s">)</span> <span class="s">{</span> | |
| 311 298 <span class="k">return</span> \<span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}}<span class="sc">;</span> | |
| 312 299 <span class="s">}</span> | |
| 313 300 <span class="k">elsif</span> <span class="s">(</span><span class="i">$InvocationMode</span> == <span class="n">2</span><span class="s">)</span> <span class="s">{</span> | |
| 314 301 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span> | |
| 315 302 <span class="k">return</span> \<span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}}<span class="sc">;</span> | |
| 316 303 <span class="s">}</span> | |
| 317 304 <span class="k">else</span> <span class="s">{</span> | |
| 318 305 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 319 306 <span class="s">}</span> | |
| 320 307 <span class="s">}</span> | |
| 321 308 <span class="k">else</span> <span class="s">{</span> | |
| 322 309 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 323 310 <span class="s">}</span> | |
| 324 311 <span class="s">}</span> | |
| 325 312 | |
| 326 313 <span class="c">#</span> | |
| 327 314 <span class="c"># Get relative atomic mass for an element with specfic mass number.</span> | |
| 328 315 <span class="c">#</span> | |
| 329 <a name="GetElementNaturalIsotopeMass-"></a> 316 <span class="k">sub </span><span class="m">GetElementNaturalIsotopeMass</span> <span class="s">{</span> | |
| 330 317 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 331 318 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 332 319 | |
| 333 320 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 334 321 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 335 322 <span class="s">}</span> | |
| 336 323 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span> | |
| 337 324 <span class="k">return</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">RelativeAtomicMass</span>}<span class="sc">;</span> | |
| 338 325 <span class="s">}</span> | |
| 339 326 <span class="k">else</span> <span class="s">{</span> | |
| 340 327 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 341 328 <span class="s">}</span> | |
| 342 329 <span class="s">}</span> | |
| 343 330 | |
| 344 331 <span class="c">#</span> | |
| 345 332 <span class="c"># Get relative atomic mass of most abundant isotope for an element...</span> | |
| 346 333 <span class="c">#</span> | |
| 347 <a name="GetElementMostAbundantNaturalIsotopeMass-"></a> 334 <span class="k">sub </span><span class="m">GetElementMostAbundantNaturalIsotopeMass</span> <span class="s">{</span> | |
| 348 335 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 349 336 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 350 337 | |
| 351 338 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 352 339 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 353 340 <span class="s">}</span> | |
| 354 341 <span class="k">my</span><span class="s">(</span><span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$RelativeAtomicMass</span><span class="s">)</span><span class="sc">;</span> | |
| 355 342 | |
| 356 343 <span class="i">$MassNumber</span> = <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">MostAbundantMassNumber</span>}<span class="sc">;</span> | |
| 357 344 <span class="i">$RelativeAtomicMass</span> = <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">RelativeAtomicMass</span>}<span class="sc">;</span> | |
| 358 345 | |
| 359 346 <span class="k">return</span> <span class="i">$RelativeAtomicMass</span><span class="sc">;</span> | |
| 360 347 <span class="s">}</span> | |
| 361 348 | |
| 362 349 <span class="c">#</span> | |
| 363 350 <span class="c"># Get mass number of most abundant isotope for an element...</span> | |
| 364 351 <span class="c">#</span> | |
| 365 <a name="GetElementMostAbundantNaturalIsotopeMassNumber-"></a> 352 <span class="k">sub </span><span class="m">GetElementMostAbundantNaturalIsotopeMassNumber</span> <span class="s">{</span> | |
| 366 353 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 367 354 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 368 355 | |
| 369 356 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 370 357 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 371 358 <span class="s">}</span> | |
| 372 359 <span class="k">my</span><span class="s">(</span><span class="i">$MassNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 373 360 | |
| 374 361 <span class="i">$MassNumber</span> = <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">MostAbundantMassNumber</span>}<span class="sc">;</span> | |
| 375 362 | |
| 376 363 <span class="k">return</span> <span class="i">$MassNumber</span><span class="sc">;</span> | |
| 377 364 <span class="s">}</span> | |
| 378 365 <span class="c">#</span> | |
| 379 366 <span class="c"># Get % natural abundance of natural isotope for an element with specfic mass number.</span> | |
| 380 367 <span class="c">#</span> | |
| 381 <a name="GetElementNaturalIsotopeAbundance-"></a> 368 <span class="k">sub </span><span class="m">GetElementNaturalIsotopeAbundance</span> <span class="s">{</span> | |
| 382 369 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 383 370 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 384 371 | |
| 385 372 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 386 373 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 387 374 <span class="s">}</span> | |
| 388 375 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span> | |
| 389 376 <span class="k">return</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">NaturalAbundance</span>}<span class="sc">;</span> | |
| 390 377 <span class="s">}</span> | |
| 391 378 <span class="k">else</span> <span class="s">{</span> | |
| 392 379 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 393 380 <span class="s">}</span> | |
| 394 381 <span class="s">}</span> | |
| 395 382 | |
| 396 383 <span class="c">#</span> | |
| 397 384 <span class="c"># Get all available properties data for an element using element symbol or atomic number.</span> | |
| 398 385 <span class="c"># A reference to a hash array is returned with keys and values representing property</span> | |
| 399 386 <span class="c"># name and its values respectively.</span> | |
| 400 387 <span class="c">#</span> | |
| 401 <a name="GetElementPropertiesData-"></a> 388 <span class="k">sub </span><span class="m">GetElementPropertiesData</span> <span class="s">{</span> | |
| 402 389 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 403 390 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 404 391 | |
| 405 392 <span class="k">if</span> <span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 406 393 <span class="k">return</span> \<span class="i">%</span>{<span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}}<span class="sc">;</span> | |
| 407 394 <span class="s">}</span> | |
| 408 395 <span class="k">else</span> <span class="s">{</span> | |
| 409 396 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 410 397 <span class="s">}</span> | |
| 411 398 <span class="s">}</span> | |
| 412 399 | |
| 413 400 <span class="c">#</span> | |
| 414 401 <span class="c"># Get names of all available element properties. A reference to an array containing</span> | |
| 415 402 <span class="c"># names of all available properties is returned.</span> | |
| 416 403 <span class="c">#</span> | |
| 417 <a name="GetElementPropertiesNames-"></a> 404 <span class="k">sub </span><span class="m">GetElementPropertiesNames</span> <span class="s">{</span> | |
| 418 405 <span class="k">my</span><span class="s">(</span><span class="i">$Mode</span><span class="s">)</span><span class="sc">;</span> | |
| 419 406 <span class="k">my</span><span class="s">(</span><span class="i">$PropertyName</span><span class="cm">,</span> <span class="i">@PropertyNames</span><span class="s">)</span><span class="sc">;</span> | |
| 420 407 | |
| 421 408 <span class="i">$Mode</span> = <span class="q">'ByGroup'</span><span class="sc">;</span> | |
| 422 409 <span class="k">if</span> <span class="s">(</span><span class="i">@_</span> == <span class="n">1</span><span class="s">)</span> <span class="s">{</span> | |
| 423 410 <span class="s">(</span><span class="i">$Mode</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 424 411 <span class="s">}</span> | |
| 425 412 | |
| 426 413 <span class="i">@PropertyNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 427 414 <span class="k">if</span> <span class="s">(</span><span class="i">$Mode</span> =~ <span class="q">/^Alphabetical$/i</span><span class="s">)</span> <span class="s">{</span> | |
| 428 415 <span class="c"># AtomicNumber, ElementSymbol and ElementName are always listed first...</span> | |
| 429 416 <span class="k">push</span> <span class="i">@PropertyNames</span><span class="cm">,</span> <span class="q">qw(AtomicNumber ElementSymbol ElementName)</span><span class="sc">;</span> | |
| 430 417 <span class="k">for</span> <span class="i">$PropertyName</span> <span class="s">(</span><span class="k">sort</span> <span class="k">keys</span> <span class="i">%ElementPropertyNamesMap</span><span class="s">)</span> <span class="s">{</span> | |
| 431 418 <span class="k">if</span> <span class="s">(</span><span class="i">$PropertyName</span> !~ <span class="q">/^(AtomicNumber|ElementSymbol|ElementName)$/i</span><span class="s">)</span> <span class="s">{</span> | |
| 432 419 <span class="k">push</span> <span class="i">@PropertyNames</span><span class="cm">,</span> <span class="i">$PropertyName</span><span class="sc">;</span> | |
| 433 420 <span class="s">}</span> | |
| 434 421 <span class="s">}</span> | |
| 435 422 <span class="s">}</span> | |
| 436 423 <span class="k">else</span> <span class="s">{</span> | |
| 437 424 <span class="k">push</span> <span class="i">@PropertyNames</span><span class="cm">,</span> <span class="i">@ElementPropertyNames</span><span class="sc">;</span> | |
| 438 425 <span class="s">}</span> | |
| 439 426 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@PropertyNames</span> <span class="co">:</span> \<span class="i">@PropertyNames</span><span class="s">)</span><span class="sc">;</span> | |
| 440 427 <span class="s">}</span> | |
| 441 428 | |
| 442 429 <span class="c">#</span> | |
| 443 430 <span class="c"># Get names and units of all available element properties...</span> | |
| 444 431 <span class="c"># A reference to a hash array is returned with keys and values representing property</span> | |
| 445 432 <span class="c"># name and its units respectively. Names with no units contains empty strings as hash</span> | |
| 446 433 <span class="c"># values.</span> | |
| 447 434 <span class="c">#</span> | |
| 448 <a name="GetElementPropertiesNamesAndUnits-"></a> 435 <span class="k">sub </span><span class="m">GetElementPropertiesNamesAndUnits</span> <span class="s">{</span> | |
| 449 436 | |
| 450 437 <span class="k">return</span> \<span class="i">%ElementPropertyNamesMap</span><span class="sc">;</span> | |
| 451 438 <span class="s">}</span> | |
| 452 439 | |
| 453 440 <span class="c">#</span> | |
| 454 441 <span class="c"># Get units for a specific element property. An empty string is returned for a property</span> | |
| 455 442 <span class="c"># with no units.</span> | |
| 456 443 <span class="c">#</span> | |
| 457 <a name="GetElementPropertyUnits-"></a> 444 <span class="k">sub </span><span class="m">GetElementPropertyUnits</span> <span class="s">{</span> | |
| 458 445 <span class="k">my</span><span class="s">(</span><span class="i">$PropertyName</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 459 446 <span class="k">my</span><span class="s">(</span><span class="i">$PropertyUnits</span><span class="s">)</span><span class="sc">;</span> | |
| 460 447 | |
| 461 448 <span class="i">$PropertyUnits</span> = <span class="s">(</span><span class="k">exists</span><span class="s">(</span><span class="i">$ElementPropertyNamesMap</span>{<span class="i">$PropertyName</span>}<span class="s">)</span><span class="s">)</span> ? <span class="i">$ElementPropertyNamesMap</span>{<span class="i">$PropertyName</span>} <span class="co">:</span> <span class="k">undef</span><span class="sc">;</span> | |
| 462 449 | |
| 463 450 <span class="k">return</span> <span class="i">$PropertyUnits</span><span class="sc">;</span> | |
| 464 451 <span class="s">}</span> | |
| 465 452 | |
| 466 453 <span class="c">#</span> | |
| 467 454 <span class="c"># Is it a known element? Input is either an element symol or a atomic number.</span> | |
| 468 455 <span class="c">#</span> | |
| 469 <a name="IsElement-"></a> 456 <span class="k">sub </span><span class="m">IsElement</span> <span class="s">{</span> | |
| 470 457 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 471 458 <span class="k">my</span><span class="s">(</span><span class="i">$Status</span><span class="s">)</span><span class="sc">;</span> | |
| 472 459 | |
| 473 460 <span class="i">$Status</span> = <span class="s">(</span><span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> | |
| 474 461 | |
| 475 462 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span> | |
| 476 463 <span class="s">}</span> | |
| 477 464 | |
| 478 465 <span class="c">#</span> | |
| 479 466 <span class="c"># Is it a valid mass number for an element? Element ID is either an element symol or a atomic number.</span> | |
| 480 467 <span class="c">#</span> | |
| 481 <a name="IsElementNaturalIsotopeMassNumber-"></a> 468 <span class="k">sub </span><span class="m">IsElementNaturalIsotopeMassNumber</span> <span class="s">{</span> | |
| 482 469 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 483 470 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$Status</span><span class="s">)</span><span class="sc">;</span> | |
| 484 471 | |
| 485 472 <span class="i">$Status</span> = <span class="n">0</span><span class="sc">;</span> | |
| 486 473 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 487 474 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span> | |
| 488 475 <span class="s">}</span> | |
| 489 476 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span> | |
| 490 477 <span class="i">$Status</span> = <span class="n">1</span><span class="sc">;</span> | |
| 491 478 <span class="s">}</span> | |
| 492 479 | |
| 493 480 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span> | |
| 494 481 <span class="s">}</span> | |
| 495 482 | |
| 496 483 <span class="c">#</span> | |
| 497 484 <span class="c"># Is it an available element property?</span> | |
| 498 485 <span class="c">#</span> | |
| 499 <a name="IsElementProperty-"></a> 486 <span class="k">sub </span><span class="m">IsElementProperty</span> <span class="s">{</span> | |
| 500 487 <span class="k">my</span><span class="s">(</span><span class="i">$PropertyName</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 501 488 <span class="k">my</span><span class="s">(</span><span class="i">$Status</span><span class="s">)</span><span class="sc">;</span> | |
| 502 489 | |
| 503 490 <span class="i">$Status</span> = <span class="s">(</span><span class="k">exists</span><span class="s">(</span><span class="i">$ElementPropertyNamesMap</span>{<span class="i">$PropertyName</span>}<span class="s">)</span><span class="s">)</span> ? <span class="n">1</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> | |
| 504 491 | |
| 505 492 <span class="k">return</span> <span class="i">$Status</span><span class="sc">;</span> | |
| 506 493 <span class="s">}</span> | |
| 507 494 | |
| 508 495 <span class="c">#</span> | |
| 509 496 <span class="c"># Implents GetElement<PropertyName> for a valid proprty name.</span> | |
| 510 497 <span class="c">#</span> | |
| 511 <a name="AUTOLOAD-"></a> 498 <span class="k">sub </span><span class="m">AUTOLOAD</span> <span class="s">{</span> | |
| 512 499 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 513 500 <span class="k">my</span><span class="s">(</span><span class="i">$FunctionName</span><span class="cm">,</span> <span class="i">$PropertyName</span><span class="cm">,</span> <span class="i">$PropertyValue</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 514 501 | |
| 515 502 <span class="i">$PropertyValue</span> = <span class="k">undef</span><span class="sc">;</span> | |
| 516 503 | |
| 517 504 <span class="k">use</span> <span class="w">vars</span> <span class="q">qw($AUTOLOAD)</span><span class="sc">;</span> | |
| 518 505 <span class="i">$FunctionName</span> = <span class="i">$AUTOLOAD</span><span class="sc">;</span> | |
| 519 506 <span class="i">$FunctionName</span> =~ <span class="q">s/.*:://</span><span class="sc">;</span> | |
| 520 507 | |
| 521 508 <span class="c"># Only Get<PropertyName> functions are supported...</span> | |
| 522 509 <span class="k">if</span> <span class="s">(</span><span class="i">$FunctionName</span> !~ <span class="q">/^GetElement/</span><span class="s">)</span> <span class="s">{</span> | |
| 523 510 <span class="w">croak</span> <span class="q">"Error: Function, PeriodicTable::$FunctionName, is not supported by AUTOLOAD in PeriodicTable module: Only GetElement<PropertyName> functions are implemented..."</span><span class="sc">;</span> | |
| 524 511 <span class="s">}</span> | |
| 525 512 | |
| 526 513 <span class="i">$PropertyName</span> = <span class="i">$FunctionName</span><span class="sc">;</span> | |
| 527 514 <span class="i">$PropertyName</span> =~ <span class="q">s/^GetElement//</span><span class="sc">;</span> | |
| 528 515 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$ElementPropertyNamesMap</span>{<span class="i">$PropertyName</span>}<span class="s">)</span> <span class="s">{</span> | |
| 529 516 <span class="w">croak</span> <span class="q">"Error: Function, PeriodicTable::$FunctionName, is not supported by AUTOLOAD in PeriodicTable module: Unknown element property name, $PropertyName, specified..."</span><span class="sc">;</span> | |
| 530 517 <span class="s">}</span> | |
| 531 518 | |
| 532 519 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$AtomicNumber</span> = <span class="i">_ValidateElementID</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 533 520 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 534 521 <span class="s">}</span> | |
| 535 522 <span class="i">$PropertyValue</span> = <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$PropertyName</span>}<span class="sc">;</span> | |
| 536 523 <span class="k">return</span> <span class="i">$PropertyValue</span><span class="sc">;</span> | |
| 537 524 <span class="s">}</span> | |
| 538 525 | |
| 539 526 <span class="c">#</span> | |
| 540 527 <span class="c"># Get elements labels for group name specified using American or European style...</span> | |
| 541 528 <span class="c">#</span> | |
| 542 <a name="_GetElementsByGroupLabel-"></a> 529 <span class="k">sub </span><span class="m">_GetElementsByGroupLabel</span> <span class="s">{</span> | |
| 543 530 <span class="k">my</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="cm">,</span> <span class="i">$LabelStyle</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 544 531 <span class="k">my</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 545 532 | |
| 546 533 <span class="k">if</span> <span class="s">(</span><span class="i">$LabelStyle</span> =~ <span class="q">/^AmericanStyle$/i</span><span class="s">)</span> <span class="s">{</span> | |
| 547 534 <span class="i">$GroupNumber</span> = <span class="i">GetIUPACGroupNumberFromAmericanStyleGroupLabel</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span><span class="sc">;</span> | |
| 548 535 <span class="s">}</span> | |
| 549 536 <span class="k">elsif</span> <span class="s">(</span><span class="i">$LabelStyle</span> =~ <span class="q">/^EuropeanStyle$/i</span><span class="s">)</span> <span class="s">{</span> | |
| 550 537 <span class="i">$GroupNumber</span> = <span class="i">GetIUPACGroupNumberFromEuropeanStyleGroupLabel</span><span class="s">(</span><span class="i">$GroupLabel</span><span class="s">)</span><span class="sc">;</span> | |
| 551 538 <span class="s">}</span> | |
| 552 539 | |
| 553 540 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 554 541 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="s">(</span><span class="s">)</span> <span class="co">:</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span> | |
| 555 542 <span class="s">}</span> | |
| 556 543 | |
| 557 544 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">@GroupElements</span><span class="cm">,</span> <span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> | |
| 558 545 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 559 546 <span class="k">if</span> <span class="s">(</span><span class="i">$GroupNumber</span> =~ <span class="q">/\,/</span><span class="s">)</span> <span class="s">{</span> | |
| 560 547 <span class="k">my</span><span class="s">(</span><span class="i">@GroupNumbers</span><span class="s">)</span><span class="sc">;</span> | |
| 561 548 | |
| 562 549 <span class="i">@GroupNumbers</span> = <span class="k">split</span> <span class="q">/\,/</span><span class="cm">,</span> <span class="i">$GroupNumber</span><span class="sc">;</span> | |
| 563 550 <span class="k">for</span> <span class="i">$GroupNumber</span> <span class="s">(</span><span class="i">@GroupNumbers</span><span class="s">)</span> <span class="s">{</span> | |
| 564 551 <span class="i">@GroupElements</span> = <span class="i">GetElementsByGroupNumber</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 565 552 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">@GroupElements</span><span class="sc">;</span> | |
| 566 553 <span class="s">}</span> | |
| 567 554 <span class="s">}</span> | |
| 568 555 <span class="k">else</span> <span class="s">{</span> | |
| 569 556 <span class="i">@GroupElements</span> = <span class="i">GetElementsByGroupNumber</span><span class="s">(</span><span class="i">$GroupNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 570 557 <span class="k">push</span> <span class="i">@ElementSymbols</span><span class="cm">,</span> <span class="i">@GroupElements</span><span class="sc">;</span> | |
| 571 558 <span class="s">}</span> | |
| 572 559 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="i">@ElementSymbols</span> <span class="co">:</span> \<span class="i">@ElementSymbols</span><span class="s">)</span><span class="sc">;</span> | |
| 573 560 <span class="s">}</span> | |
| 574 561 | |
| 575 562 <span class="c">#</span> | |
| 576 563 <span class="c"># Load PeriodicTableElementData.csv and PeriodicTableIsotopeData.csv files from</span> | |
| 577 564 <span class="c"># <MayaChemTools>/lib directory...</span> | |
| 578 565 <span class="c">#</span> | |
| 579 <a name="_LoadPeriodicTableElementData-"></a> 566 <span class="k">sub </span><span class="m">_LoadPeriodicTableElementData</span> <span class="s">{</span> | |
| 580 567 <span class="k">my</span><span class="s">(</span><span class="i">$ElementDataFile</span><span class="cm">,</span> <span class="i">$ElementIsotopeDataFile</span><span class="cm">,</span> <span class="i">$MayaChemToolsLibDir</span><span class="s">)</span><span class="sc">;</span> | |
| 581 568 | |
| 582 569 <span class="i">$MayaChemToolsLibDir</span> = <span class="i">GetMayaChemToolsLibDirName</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 583 570 | |
| 584 571 <span class="i">$ElementDataFile</span> = <span class="q">"$MayaChemToolsLibDir"</span> . <span class="q">"/data/PeriodicTableElementData.csv"</span><span class="sc">;</span> | |
| 585 572 <span class="i">$ElementIsotopeDataFile</span> = <span class="q">"$MayaChemToolsLibDir"</span> . <span class="q">"/data/PeriodicTableIsotopeData.csv"</span><span class="sc">;</span> | |
| 586 573 | |
| 587 574 <span class="k">if</span> <span class="s">(</span>! <span class="k">-e</span> <span class="q">"$ElementDataFile"</span><span class="s">)</span> <span class="s">{</span> | |
| 588 575 <span class="w">croak</span> <span class="q">"Error: MayaChemTools package file, $ElementDataFile, is missing: Possible installation problems..."</span><span class="sc">;</span> | |
| 589 576 <span class="s">}</span> | |
| 590 577 <span class="k">if</span> <span class="s">(</span>! <span class="k">-e</span> <span class="q">"$ElementIsotopeDataFile"</span><span class="s">)</span> <span class="s">{</span> | |
| 591 578 <span class="w">croak</span> <span class="q">"Error: MayaChemTools package file, $ElementIsotopeDataFile, is missing: Possible installation problems..."</span><span class="sc">;</span> | |
| 592 579 <span class="s">}</span> | |
| 593 580 | |
| 594 581 <span class="i">_LoadElementData</span><span class="s">(</span><span class="i">$ElementDataFile</span><span class="s">)</span><span class="sc">;</span> | |
| 595 582 <span class="i">_LoadElementIsotopeData</span><span class="s">(</span><span class="i">$ElementIsotopeDataFile</span><span class="s">)</span><span class="sc">;</span> | |
| 596 583 <span class="s">}</span> | |
| 597 584 | |
| 598 585 <span class="c">#</span> | |
| 599 586 <span class="c"># Load PeriodicTableElementData.csv file from <MayaChemTools>/lib directory...</span> | |
| 600 587 <span class="c">#</span> | |
| 601 <a name="_LoadElementData-"></a> 588 <span class="k">sub </span><span class="m">_LoadElementData</span> <span class="s">{</span> | |
| 602 589 <span class="k">my</span><span class="s">(</span><span class="i">$ElementDataFile</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 603 590 | |
| 604 591 <span class="i">%ElementDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 605 592 <span class="i">@ElementPropertyNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 606 593 <span class="i">%ElementPropertyNamesMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 607 594 <span class="i">%ElementSymbolMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 608 595 | |
| 609 596 <span class="c"># Load atomic properties data for all elements...</span> | |
| 610 597 <span class="c">#</span> | |
| 611 598 <span class="c"># File Format:</span> | |
| 612 599 <span class="c">#"AtomicNumber","ElementSymbol","ElementName","AtomicWeight","GroupNumber","GroupName","PeriodNumber","Block","GroundStateConfiguration","ValenceElectrons","GroundStateLevel","StandardState","CommonValences","LowestCommonValence","HighestCommonValence","CommonOxidationNumbers","LowestCommonOxidationNumber","HighestCommonOxidationNumber","BondLength(pm)","AtomicRadiusEmpirical(pm)","AtomicRadiusCalculated(pm)","CovalentRadiusEmpirical(pm)","VanderWaalsRadius(pm)","ElectronAffinity(kJ mol-1)","FirstIonizationEnergy(kJ mol-1)","PaulingElectronegativity(Pauling units)","SandersonElectronegativity(Pauling units)","AllredRochowElectronegativity(Pauling units)","MullikenJaffeElectronegativity(Pauling units)","AllenElectronegativity(Pauling units)","DensityOfSolid(kg m-3)","MolarVolume(cm3)","VelocityOfSound(m s-1)","YoungsModulus(GPa)","RigidityModulus(GPa)","BulkModulus(GPa)","PoissonsRatio(No units)","MineralHardness(No units)","BrinellHardness(MN m-2)","VickersHardness(MN m-2)","ElectricalResistivity(10-8 omega m)","Reflectivity(%)","RefractiveIndex(No units)","MeltingPoint(Celsius)","BoilingPoint(Celsius)","CriticalTemperature(Celsius)","SuperconductionTemperature(Celsius)","ThermalConductivity(W m-1 K-1)","CoefficientOfLinearExpansion(K-1 x 10^6)","EnthalpyOfFusion(kJ mol-1)","EnthalpyOfVaporization(kJ mol-1)","EnthalpyOfAtmization(kJ mol-1)","Color","Classification","DiscoveredBy","DiscoveredAt","DiscoveredWhen","OriginOfName"</span> | |
| 613 600 <span class="c">#</span> | |
| 614 601 <span class="c">#</span> | |
| 615 602 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$ElementSymbol</span><span class="cm">,</span> <span class="i">$Line</span><span class="cm">,</span> <span class="i">$NumOfCols</span><span class="cm">,</span> <span class="i">$InDelim</span><span class="cm">,</span> <span class="i">$Index</span><span class="cm">,</span> <span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="cm">,</span> <span class="i">$Units</span><span class="cm">,</span> <span class="i">@LineWords</span><span class="cm">,</span> <span class="i">@ColLabels</span><span class="s">)</span><span class="sc">;</span> | |
| 616 603 | |
| 617 604 <span class="i">$InDelim</span> = <span class="q">"\,"</span><span class="sc">;</span> | |
| 618 605 <span class="k">open</span> <span class="w">ELEMENTDATAFILE</span><span class="cm">,</span> <span class="q">"$ElementDataFile"</span> <span class="k">or</span> <span class="w">croak</span> <span class="q">"Couldn't open $ElementDataFile: $! ..."</span><span class="sc">;</span> | |
| 619 606 | |
| 620 607 <span class="c"># Skip lines up to column labels...</span> | |
| 621 608 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$Line</span> = <span class="i">GetTextLine</span><span class="s">(</span>\<span class="i">*ELEMENTDATAFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 622 609 <span class="k">if</span> <span class="s">(</span><span class="i">$Line</span> !~ <span class="q">/^#/</span><span class="s">)</span> <span class="s">{</span> | |
| 623 610 <span class="k">last</span> <span class="j">LINE</span><span class="sc">;</span> | |
| 624 611 <span class="s">}</span> | |
| 625 612 <span class="s">}</span> | |
| 626 613 <span class="i">@ColLabels</span>= <span class="i">quotewords</span><span class="s">(</span><span class="i">$InDelim</span><span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span> | |
| 627 614 <span class="i">$NumOfCols</span> = <span class="i">@ColLabels</span><span class="sc">;</span> | |
| 628 615 | |
| 629 616 <span class="c"># Extract property names from column labels - and unit names where appropriate...</span> | |
| 630 617 <span class="i">@ElementPropertyNames</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 631 618 <span class="k">for</span> <span class="i">$Index</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#ColLabels</span><span class="s">)</span> <span class="s">{</span> | |
| 632 619 <span class="i">$Name</span> = <span class="i">$ColLabels</span>[<span class="i">$Index</span>]<span class="sc">;</span> | |
| 633 620 <span class="i">$Units</span> = <span class="q">""</span><span class="sc">;</span> | |
| 634 621 <span class="k">if</span> <span class="s">(</span><span class="i">$Name</span> =~ <span class="q">/\(/</span><span class="s">)</span> <span class="s">{</span> | |
| 635 622 <span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Units</span><span class="s">)</span> = <span class="k">split</span> <span class="q">/\(/</span><span class="cm">,</span> <span class="i">$Name</span><span class="sc">;</span> | |
| 636 623 <span class="i">$Units</span> =~ <span class="q">s/\)//g</span><span class="sc">;</span> | |
| 637 624 <span class="s">}</span> | |
| 638 625 <span class="k">push</span> <span class="i">@ElementPropertyNames</span><span class="cm">,</span> <span class="i">$Name</span><span class="sc">;</span> | |
| 639 626 | |
| 640 627 <span class="c"># Store element names and units...</span> | |
| 641 628 <span class="i">$ElementPropertyNamesMap</span>{<span class="i">$Name</span>} = <span class="i">$Units</span><span class="sc">;</span> | |
| 642 629 <span class="s">}</span> | |
| 643 630 | |
| 644 631 <span class="c"># Process element data...</span> | |
| 645 632 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$Line</span> = <span class="i">GetTextLine</span><span class="s">(</span>\<span class="i">*ELEMENTDATAFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 646 633 <span class="k">if</span> <span class="s">(</span><span class="i">$Line</span> =~ <span class="q">/^#/</span><span class="s">)</span> <span class="s">{</span> | |
| 647 634 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span> | |
| 648 635 <span class="s">}</span> | |
| 649 636 <span class="i">@LineWords</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 650 637 <span class="i">@LineWords</span> = <span class="i">quotewords</span><span class="s">(</span><span class="i">$InDelim</span><span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span> | |
| 651 638 <span class="k">if</span> <span class="s">(</span><span class="i">@LineWords</span> != <span class="i">$NumOfCols</span><span class="s">)</span> <span class="s">{</span> | |
| 652 639 <span class="w">croak</span> <span class="q">"Error: The number of data fields, @LineWords, in $ElementDataFile must be $NumOfCols.\nLine: $Line..."</span><span class="sc">;</span> | |
| 653 640 <span class="s">}</span> | |
| 654 641 <span class="i">$AtomicNumber</span> = <span class="i">$LineWords</span>[<span class="n">0</span>]<span class="sc">;</span> <span class="i">$ElementSymbol</span> = <span class="i">$LineWords</span>[<span class="n">1</span>]<span class="sc">;</span> | |
| 655 642 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}<span class="s">)</span> <span class="s">{</span> | |
| 656 643 <span class="w">carp</span> <span class="q">"Warning: Ignoring data for element $ElementSymbol: It has already been loaded.\nLine: $Line...."</span><span class="sc">;</span> | |
| 657 644 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span> | |
| 658 645 <span class="s">}</span> | |
| 659 646 | |
| 660 647 <span class="c"># Store all the values...</span> | |
| 661 648 <span class="i">%</span>{<span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 662 649 <span class="k">for</span> <span class="i">$Index</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#LineWords</span><span class="s">)</span> <span class="s">{</span> | |
| 663 650 <span class="i">$Name</span> = <span class="i">$ElementPropertyNames</span>[<span class="i">$Index</span>]<span class="sc">;</span> | |
| 664 651 <span class="i">$Value</span> = <span class="i">$LineWords</span>[<span class="i">$Index</span>]<span class="sc">;</span> | |
| 665 652 <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$Name</span>} = <span class="i">$Value</span><span class="sc">;</span> | |
| 666 653 <span class="s">}</span> | |
| 667 654 <span class="s">}</span> | |
| 668 655 <span class="k">close</span> <span class="w">ELEMENTDATAFILE</span><span class="sc">;</span> | |
| 669 656 | |
| 670 657 <span class="c"># Setup the element symbol map as well...</span> | |
| 671 658 <span class="i">_SetupElementSymbolMap</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 672 659 <span class="s">}</span> | |
| 673 660 | |
| 674 661 <span class="c">#</span> | |
| 675 662 <span class="c"># Load PeriodicTableIsotopeData.csv files from <MayaChemTools>/lib directory...</span> | |
| 676 663 <span class="c">#</span> | |
| 677 <a name="_LoadElementIsotopeData-"></a> 664 <span class="k">sub </span><span class="m">_LoadElementIsotopeData</span> <span class="s">{</span> | |
| 678 665 <span class="k">my</span><span class="s">(</span><span class="i">$ElementIsotopeDataFile</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 679 666 | |
| 680 667 <span class="i">%ElementIsotopeDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 681 668 <span class="i">%ElementIsotopeDerivedDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 682 669 | |
| 683 670 <span class="c"># Load isotope data for all elements...</span> | |
| 684 671 <span class="c">#</span> | |
| 685 672 <span class="c"># File format:</span> | |
| 686 673 <span class="c"># "Atomic Number","Isotope Symbol","Mass Number","Relative Atomic Mass","% Natural Abundnace"</span> | |
| 687 674 <span class="c">#</span> | |
| 688 675 <span class="c"># Empty values for "Relative Atomic Mass" and "% Natural Abundnace" imply absence of any</span> | |
| 689 676 <span class="c"># naturally occuring isotopes for the element.</span> | |
| 690 677 <span class="c">#</span> | |
| 691 678 <span class="k">my</span><span class="s">(</span><span class="i">$InDelim</span><span class="cm">,</span> <span class="i">$Line</span><span class="cm">,</span> <span class="i">$NumOfCols</span><span class="cm">,</span> <span class="i">@ColLabels</span><span class="cm">,</span> <span class="i">@LineWords</span><span class="s">)</span><span class="sc">;</span> | |
| 692 679 | |
| 693 680 <span class="i">$InDelim</span> = <span class="q">"\,"</span><span class="sc">;</span> | |
| 694 681 <span class="k">open</span> <span class="w">ISOTOPEDATAFILE</span><span class="cm">,</span> <span class="q">"$ElementIsotopeDataFile"</span> <span class="k">or</span> <span class="w">croak</span> <span class="q">"Couldn't open $ElementIsotopeDataFile: $! ..."</span><span class="sc">;</span> | |
| 695 682 | |
| 696 683 <span class="c"># Skip lines up to column labels...</span> | |
| 697 684 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$Line</span> = <span class="i">GetTextLine</span><span class="s">(</span>\<span class="i">*ISOTOPEDATAFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 698 685 <span class="k">if</span> <span class="s">(</span><span class="i">$Line</span> !~ <span class="q">/^#/</span><span class="s">)</span> <span class="s">{</span> | |
| 699 686 <span class="k">last</span> <span class="j">LINE</span><span class="sc">;</span> | |
| 700 687 <span class="s">}</span> | |
| 701 688 <span class="s">}</span> | |
| 702 689 <span class="i">@ColLabels</span>= <span class="i">quotewords</span><span class="s">(</span><span class="i">$InDelim</span><span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span> | |
| 703 690 <span class="i">$NumOfCols</span> = <span class="i">@ColLabels</span><span class="sc">;</span> | |
| 704 691 | |
| 705 692 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$IsotopeSymbol</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$RelativeAtomicMass</span><span class="cm">,</span> <span class="i">$NaturalAbundance</span><span class="cm">,</span> <span class="i">%ZeroNaturalAbundanceMap</span><span class="s">)</span><span class="sc">;</span> | |
| 706 693 <span class="i">%ZeroNaturalAbundanceMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 707 694 | |
| 708 695 <span class="c"># Process element data...</span> | |
| 709 696 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$Line</span> = <span class="i">GetTextLine</span><span class="s">(</span>\<span class="i">*ISOTOPEDATAFILE</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 710 697 <span class="k">if</span> <span class="s">(</span><span class="i">$Line</span> =~ <span class="q">/^#/</span><span class="s">)</span> <span class="s">{</span> | |
| 711 698 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span> | |
| 712 699 <span class="s">}</span> | |
| 713 700 <span class="i">@LineWords</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 714 701 <span class="i">@LineWords</span> = <span class="i">quotewords</span><span class="s">(</span><span class="i">$InDelim</span><span class="cm">,</span> <span class="n">0</span><span class="cm">,</span> <span class="i">$Line</span><span class="s">)</span><span class="sc">;</span> | |
| 715 702 <span class="k">if</span> <span class="s">(</span><span class="i">@LineWords</span> != <span class="i">$NumOfCols</span><span class="s">)</span> <span class="s">{</span> | |
| 716 703 <span class="w">croak</span> <span class="q">"Error: The number of data fields, @LineWords, in $ElementIsotopeDataFile must be $NumOfCols.\nLine: $Line..."</span><span class="sc">;</span> | |
| 717 704 <span class="s">}</span> | |
| 718 705 <span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$IsotopeSymbol</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$RelativeAtomicMass</span><span class="cm">,</span> <span class="i">$NaturalAbundance</span><span class="s">)</span> = <span class="i">@LineWords</span><span class="sc">;</span> | |
| 719 706 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ZeroNaturalAbundanceMap</span>{<span class="i">$AtomicNumber</span>}<span class="s">)</span> <span class="s">{</span> | |
| 720 707 <span class="c"># Only one isotope data line allowed for elements with no natural isotopes...</span> | |
| 721 708 <span class="w">carp</span> <span class="q">"Warning: Ignoring isotope data for element with atomic number $AtomicNumber: Only one data line allowed for an element with no natural isotopes.\nLine: $Line..."</span><span class="sc">;</span> | |
| 722 709 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span> | |
| 723 710 <span class="s">}</span> | |
| 724 711 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$NaturalAbundance</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 725 712 <span class="i">$RelativeAtomicMass</span> = <span class="n">0</span><span class="sc">;</span> | |
| 726 713 <span class="i">$NaturalAbundance</span> = <span class="n">0</span><span class="sc">;</span> | |
| 727 714 <span class="i">$ZeroNaturalAbundanceMap</span>{<span class="i">$AtomicNumber</span>} = <span class="n">1</span><span class="sc">;</span> | |
| 728 715 <span class="s">}</span> | |
| 729 716 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}<span class="s">)</span> <span class="s">{</span> | |
| 730 717 <span class="c"># Additional data for an existing element...</span> | |
| 731 718 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}<span class="s">)</span> <span class="s">{</span> | |
| 732 719 <span class="w">carp</span> <span class="q">"Warning: Ignoring isotope data for element with atomic number $AtomicNumber: It has already been loaded.\nLine: $Line..."</span><span class="sc">;</span> | |
| 733 720 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span> | |
| 734 721 <span class="s">}</span> | |
| 735 722 <span class="s">}</span> | |
| 736 723 <span class="k">else</span> <span class="s">{</span> | |
| 737 724 <span class="c"># Data for a new element...</span> | |
| 738 725 <span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 739 726 <span class="s">}</span> | |
| 740 727 <span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 741 728 <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">IsotopeSymbol</span>} = <span class="i">$IsotopeSymbol</span><span class="sc">;</span> | |
| 742 729 <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">RelativeAtomicMass</span>} = <span class="i">$RelativeAtomicMass</span><span class="sc">;</span> | |
| 743 730 <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">NaturalAbundance</span>} = <span class="i">$NaturalAbundance</span><span class="sc">;</span> | |
| 744 731 <span class="s">}</span> | |
| 745 732 <span class="k">close</span> <span class="w">ISOTOPEDATAFILE</span><span class="sc">;</span> | |
| 746 733 | |
| 747 734 <span class="i">_SetupElementIsotopeDerivedDataMap</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 748 735 <span class="s">}</span> | |
| 749 736 | |
| 750 737 <span class="c">#</span> | |
| 751 738 <span class="c"># Map mass number of most abundant isotope for each element; additionally,</span> | |
| 752 739 <span class="c"># count number of isotopes as well.</span> | |
| 753 740 <span class="c">#</span> | |
| 754 <a name="_SetupElementIsotopeDerivedDataMap-"></a> 741 <span class="k">sub </span><span class="m">_SetupElementIsotopeDerivedDataMap</span> <span class="s">{</span> | |
| 755 742 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$MassNumber</span><span class="cm">,</span> <span class="i">$NaturalAbundance</span><span class="cm">,</span> <span class="i">$MostNaturalAbundance</span><span class="cm">,</span> <span class="i">$MostAbundantMassNumber</span><span class="cm">,</span> <span class="i">$IsotopeCount</span><span class="s">)</span><span class="sc">;</span> | |
| 756 743 | |
| 757 744 <span class="i">%ElementIsotopeDerivedDataMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 758 745 | |
| 759 746 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span><span class="i">$a</span> <=> <span class="i">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%ElementIsotopeDataMap</span><span class="s">)</span> <span class="s">{</span> | |
| 760 747 <span class="i">$IsotopeCount</span> = <span class="n">0</span><span class="sc">;</span> | |
| 761 748 <span class="i">$MostAbundantMassNumber</span> = <span class="n">0</span><span class="sc">;</span> | |
| 762 749 <span class="i">$MostNaturalAbundance</span> = <span class="n">0</span><span class="sc">;</span> | |
| 763 750 <span class="j">MASSNUMBER:</span> <span class="k">for</span> <span class="i">$MassNumber</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span><span class="i">$a</span> <=> <span class="i">$b</span><span class="s">}</span> <span class="k">keys</span> <span class="i">%</span>{<span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}}<span class="s">)</span> <span class="s">{</span> | |
| 764 751 <span class="i">$NaturalAbundance</span> = <span class="i">$ElementIsotopeDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="i">$MassNumber</span>}{<span class="w">NaturalAbundance</span>}<span class="sc">;</span> | |
| 765 752 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$NaturalAbundance</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
| 766 753 <span class="c"># No natural isotopes available...</span> | |
| 767 754 <span class="i">$MostAbundantMassNumber</span> = <span class="i">$MassNumber</span><span class="sc">;</span> | |
| 768 755 <span class="k">last</span> <span class="j">MASSNUMBER</span><span class="sc">;</span> | |
| 769 756 <span class="s">}</span> | |
| 770 757 <span class="k">if</span> <span class="s">(</span><span class="i">$NaturalAbundance</span> == <span class="n">0</span><span class="s">)</span> <span class="s">{</span> | |
| 771 758 <span class="c"># Not a natural isotope; Listed in periodic table data file to support non-natural</span> | |
| 772 759 <span class="c"># elements such as T. It's not included in natural isotope count...</span> | |
| 773 760 <span class="k">next</span> <span class="j">MASSNUMBER</span><span class="sc">;</span> | |
| 774 761 <span class="s">}</span> | |
| 775 762 <span class="i">$IsotopeCount</span>++<span class="sc">;</span> | |
| 776 763 <span class="k">if</span> <span class="s">(</span><span class="i">$NaturalAbundance</span> > <span class="i">$MostNaturalAbundance</span><span class="s">)</span> <span class="s">{</span> | |
| 777 764 <span class="i">$MostAbundantMassNumber</span> = <span class="i">$MassNumber</span><span class="sc">;</span> | |
| 778 765 <span class="i">$MostNaturalAbundance</span> = <span class="i">$NaturalAbundance</span><span class="sc">;</span> | |
| 779 766 <span class="s">}</span> | |
| 780 767 <span class="s">}</span> | |
| 781 768 <span class="i">%</span>{<span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 782 769 <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">IsotopeCount</span>} = <span class="i">$IsotopeCount</span><span class="sc">;</span> | |
| 783 770 <span class="i">$ElementIsotopeDerivedDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">MostAbundantMassNumber</span>} = <span class="i">$MostAbundantMassNumber</span><span class="sc">;</span> | |
| 784 771 <span class="s">}</span> | |
| 785 772 <span class="s">}</span> | |
| 786 773 | |
| 787 774 <span class="c">#</span> | |
| 788 775 <span class="c"># Setup element symbol map...</span> | |
| 789 776 <span class="c">#</span> | |
| 790 <a name="_SetupElementSymbolMap-"></a> 777 <span class="k">sub </span><span class="m">_SetupElementSymbolMap</span> <span class="s">{</span> | |
| 791 778 <span class="k">my</span><span class="s">(</span><span class="i">$AtomicNumber</span><span class="cm">,</span> <span class="i">$ElementSymbol</span><span class="s">)</span><span class="sc">;</span> | |
| 792 779 | |
| 793 780 <span class="i">%ElementSymbolMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
| 794 781 | |
| 795 782 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">keys</span> <span class="i">%ElementDataMap</span><span class="s">)</span> <span class="s">{</span> | |
| 796 783 <span class="i">$ElementSymbol</span> = <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}{<span class="w">ElementSymbol</span>}<span class="sc">;</span> | |
| 797 784 <span class="i">$ElementSymbolMap</span>{<span class="i">$ElementSymbol</span>} = <span class="i">$AtomicNumber</span><span class="sc">;</span> | |
| 798 785 <span class="s">}</span> | |
| 799 786 <span class="s">}</span> | |
| 800 787 | |
| 801 788 <span class="c"># Validate element ID...</span> | |
| 802 <a name="_ValidateElementID-"></a> 789 <span class="k">sub </span><span class="m">_ValidateElementID</span> <span class="s">{</span> | |
| 803 790 <span class="k">my</span><span class="s">(</span><span class="i">$ElementID</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
| 804 791 <span class="k">my</span><span class="s">(</span><span class="i">$ElementSymbol</span><span class="cm">,</span> <span class="i">$AtomicNumber</span><span class="s">)</span><span class="sc">;</span> | |
| 805 792 | |
| 806 793 <span class="k">if</span> <span class="s">(</span><span class="i">$ElementID</span> =~ <span class="q">/[^0-9]/</span><span class="s">)</span> <span class="s">{</span> | |
| 807 794 <span class="c"># Assume atomic symbol...</span> | |
| 808 795 <span class="i">$ElementSymbol</span> = <span class="i">$ElementID</span><span class="sc">;</span> | |
| 809 796 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementSymbolMap</span>{<span class="i">$ElementSymbol</span>}<span class="s">)</span> <span class="s">{</span> | |
| 810 797 <span class="i">$AtomicNumber</span> = <span class="i">$ElementSymbolMap</span>{<span class="i">$ElementSymbol</span>}<span class="sc">;</span> | |
| 811 798 <span class="s">}</span> | |
| 812 799 <span class="k">else</span> <span class="s">{</span> | |
| 813 800 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 814 801 <span class="s">}</span> | |
| 815 802 <span class="s">}</span> | |
| 816 803 <span class="k">else</span> <span class="s">{</span> | |
| 817 804 <span class="c"># Assume atomic number...</span> | |
| 818 805 <span class="i">$AtomicNumber</span> = <span class="i">$ElementID</span><span class="sc">;</span> | |
| 819 806 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$ElementDataMap</span>{<span class="i">$AtomicNumber</span>}<span class="s">)</span> <span class="s">{</span> | |
| 820 807 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
| 821 808 <span class="s">}</span> | |
| 822 809 <span class="s">}</span> | |
| 823 810 <span class="k">return</span> <span class="i">$AtomicNumber</span><span class="sc">;</span> | |
| 824 811 <span class="s">}</span> | |
| 825 812 | |
| 826 <a name="EOF-"></a></pre> | |
| 827 <p> </p> | |
| 828 <br /> | |
| 829 <center> | |
| 830 <img src="../../../images/h2o2.png"> | |
| 831 </center> | |
| 832 </body> | |
| 833 </html> |