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14 <a name="package-PeriodicTable-"></a> 1 <span class="k">package </span><span class="i">PeriodicTable</span><span class="sc">;</span>
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 &lt;msud@san.rr.com&gt;</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 &lt;http://www.gnu.org/licenses/&gt; 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">=&gt;</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> &lt;=&gt; <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">$SpecifiedGroupName</span> = <span class="q">&#39;Lanthanoids&#39;</span><span class="sc">;</span>
90 77 <span class="s">}</span>
91 78 <span class="k">elsif</span> <span class="s">(</span><span class="i">$SpecifiedGroupName</span> =~ <span class="q">/Actinide/i</span><span class="s">)</span> <span class="s">{</span>
92 79 <span class="i">$SpecifiedGroupName</span> = <span class="q">&#39;Actinoids&#39;</span><span class="sc">;</span>
93 80 <span class="s">}</span>
94 81 <span class="i">@ElementSymbols</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
95 82 <span class="k">for</span> <span class="i">$AtomicNumber</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span><span class="i">$a</span> &lt;=&gt; <span class="i">$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> &lt;=&gt; <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">&#39;AmericanStyle&#39;</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">&#39;EuropeanStyle&#39;</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">&quot;&quot;</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">&#39;8,9,10&#39;</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">$GroupNumber</span> = <span class="q">&quot;&quot;</span><span class="sc">;</span>
175 162 <span class="s">}</span>
176 163 <span class="k">if</span> <span class="s">(</span>!<span class="i">$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">$GroupNumber</span> = <span class="q">&quot;&quot;</span><span class="sc">;</span>
194 181 <span class="j">SWITCH:</span> <span class="s">{</span>
195 182 <span class="k">if</span> <span class="s">(</span><span class="i">$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">$GroupNumber</span> = <span class="q">&#39;8,9,10&#39;</span><span class="sc">;</span> <span class="k">last</span> <span class="j">SWITCH</span><span class="sc">;</span><span class="s">}</span>
203 190 <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;&quot;</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> &lt;=&gt; <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">&#39;ByGroup&#39;</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">$Status</span><span class="sc">;</span>
506 493 <span class="s">}</span>
507 494
508 495 <span class="c">#</span>
509 496 <span class="c"># Implents GetElement&lt;PropertyName&gt; for a valid proprty name.</span>
510 497 <span class="c">#</span>
511 <a name="AUTOLOAD-"></a> 498 <span class="k">sub </span><span class="m">AUTOLOAD</span> <span class="s">{</span>
512 499 <span class="k">my</span><span class="s">(</span><span class="i">$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">$FunctionName</span> =~ <span class="q">s/.*:://</span><span class="sc">;</span>
520 507
521 508 <span class="c"># Only Get&lt;PropertyName&gt; functions are supported...</span>
522 509 <span class="k">if</span> <span class="s">(</span><span class="i">$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">&quot;Error: Function, PeriodicTable::$FunctionName, is not supported by AUTOLOAD in PeriodicTable module: Only GetElement&lt;PropertyName&gt; functions are implemented...&quot;</span><span class="sc">;</span>
524 511 <span class="s">}</span>
525 512
526 513 <span class="i">$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">&quot;Error: Function, PeriodicTable::$FunctionName, is not supported by AUTOLOAD in PeriodicTable module: Unknown element property name, $PropertyName, specified...&quot;</span><span class="sc">;</span>
530 517 <span class="s">}</span>
531 518
532 519 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="i">$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"># &lt;MayaChemTools&gt;/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">$ElementDataFile</span> = <span class="q">&quot;$MayaChemToolsLibDir&quot;</span> . <span class="q">&quot;/data/PeriodicTableElementData.csv&quot;</span><span class="sc">;</span>
585 572 <span class="i">$ElementIsotopeDataFile</span> = <span class="q">&quot;$MayaChemToolsLibDir&quot;</span> . <span class="q">&quot;/data/PeriodicTableIsotopeData.csv&quot;</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">&quot;$ElementDataFile&quot;</span><span class="s">)</span> <span class="s">{</span>
588 575 <span class="w">croak</span> <span class="q">&quot;Error: MayaChemTools package file, $ElementDataFile, is missing: Possible installation problems...&quot;</span><span class="sc">;</span>
589 576 <span class="s">}</span>
590 577 <span class="k">if</span> <span class="s">(</span>! <span class="k">-e</span> <span class="q">&quot;$ElementIsotopeDataFile&quot;</span><span class="s">)</span> <span class="s">{</span>
591 578 <span class="w">croak</span> <span class="q">&quot;Error: MayaChemTools package file, $ElementIsotopeDataFile, is missing: Possible installation problems...&quot;</span><span class="sc">;</span>
592 579 <span class="s">}</span>
593 580
594 581 <span class="i">_LoadElementData</span><span class="s">(</span><span class="i">$ElementDataFile</span><span class="s">)</span><span class="sc">;</span>
595 582 <span class="i">_LoadElementIsotopeData</span><span class="s">(</span><span class="i">$ElementIsotopeDataFile</span><span class="s">)</span><span class="sc">;</span>
596 583 <span class="s">}</span>
597 584
598 585 <span class="c">#</span>
599 586 <span class="c"># Load PeriodicTableElementData.csv file from &lt;MayaChemTools&gt;/lib directory...</span>
600 587 <span class="c">#</span>
601 <a name="_LoadElementData-"></a> 588 <span class="k">sub </span><span class="m">_LoadElementData</span> <span class="s">{</span>
602 589 <span class="k">my</span><span class="s">(</span><span class="i">$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">#&quot;AtomicNumber&quot;,&quot;ElementSymbol&quot;,&quot;ElementName&quot;,&quot;AtomicWeight&quot;,&quot;GroupNumber&quot;,&quot;GroupName&quot;,&quot;PeriodNumber&quot;,&quot;Block&quot;,&quot;GroundStateConfiguration&quot;,&quot;ValenceElectrons&quot;,&quot;GroundStateLevel&quot;,&quot;StandardState&quot;,&quot;CommonValences&quot;,&quot;LowestCommonValence&quot;,&quot;HighestCommonValence&quot;,&quot;CommonOxidationNumbers&quot;,&quot;LowestCommonOxidationNumber&quot;,&quot;HighestCommonOxidationNumber&quot;,&quot;BondLength(pm)&quot;,&quot;AtomicRadiusEmpirical(pm)&quot;,&quot;AtomicRadiusCalculated(pm)&quot;,&quot;CovalentRadiusEmpirical(pm)&quot;,&quot;VanderWaalsRadius(pm)&quot;,&quot;ElectronAffinity(kJ mol-1)&quot;,&quot;FirstIonizationEnergy(kJ mol-1)&quot;,&quot;PaulingElectronegativity(Pauling units)&quot;,&quot;SandersonElectronegativity(Pauling units)&quot;,&quot;AllredRochowElectronegativity(Pauling units)&quot;,&quot;MullikenJaffeElectronegativity(Pauling units)&quot;,&quot;AllenElectronegativity(Pauling units)&quot;,&quot;DensityOfSolid(kg m-3)&quot;,&quot;MolarVolume(cm3)&quot;,&quot;VelocityOfSound(m s-1)&quot;,&quot;YoungsModulus(GPa)&quot;,&quot;RigidityModulus(GPa)&quot;,&quot;BulkModulus(GPa)&quot;,&quot;PoissonsRatio(No units)&quot;,&quot;MineralHardness(No units)&quot;,&quot;BrinellHardness(MN m-2)&quot;,&quot;VickersHardness(MN m-2)&quot;,&quot;ElectricalResistivity(10-8 omega m)&quot;,&quot;Reflectivity(%)&quot;,&quot;RefractiveIndex(No units)&quot;,&quot;MeltingPoint(Celsius)&quot;,&quot;BoilingPoint(Celsius)&quot;,&quot;CriticalTemperature(Celsius)&quot;,&quot;SuperconductionTemperature(Celsius)&quot;,&quot;ThermalConductivity(W m-1 K-1)&quot;,&quot;CoefficientOfLinearExpansion(K-1 x 10^6)&quot;,&quot;EnthalpyOfFusion(kJ mol-1)&quot;,&quot;EnthalpyOfVaporization(kJ mol-1)&quot;,&quot;EnthalpyOfAtmization(kJ mol-1)&quot;,&quot;Color&quot;,&quot;Classification&quot;,&quot;DiscoveredBy&quot;,&quot;DiscoveredAt&quot;,&quot;DiscoveredWhen&quot;,&quot;OriginOfName&quot;</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">&quot;\,&quot;</span><span class="sc">;</span>
618 605 <span class="k">open</span> <span class="w">ELEMENTDATAFILE</span><span class="cm">,</span> <span class="q">&quot;$ElementDataFile&quot;</span> <span class="k">or</span> <span class="w">croak</span> <span class="q">&quot;Couldn&#39;t open $ElementDataFile: $! ...&quot;</span><span class="sc">;</span>
619 606
620 607 <span class="c"># Skip lines up to column labels...</span>
621 608 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$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">&quot;&quot;</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">&quot;Error: The number of data fields, @LineWords, in $ElementDataFile must be $NumOfCols.\nLine: $Line...&quot;</span><span class="sc">;</span>
653 640 <span class="s">}</span>
654 641 <span class="i">$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">&quot;Warning: Ignoring data for element $ElementSymbol: It has already been loaded.\nLine: $Line....&quot;</span><span class="sc">;</span>
657 644 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span>
658 645 <span class="s">}</span>
659 646
660 647 <span class="c"># Store all the values...</span>
661 648 <span class="i">%</span>{<span class="i">$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">$Value</span><span class="sc">;</span>
666 653 <span class="s">}</span>
667 654 <span class="s">}</span>
668 655 <span class="k">close</span> <span class="w">ELEMENTDATAFILE</span><span class="sc">;</span>
669 656
670 657 <span class="c"># Setup the element symbol map as well...</span>
671 658 <span class="i">_SetupElementSymbolMap</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
672 659 <span class="s">}</span>
673 660
674 661 <span class="c">#</span>
675 662 <span class="c"># Load PeriodicTableIsotopeData.csv files from &lt;MayaChemTools&gt;/lib directory...</span>
676 663 <span class="c">#</span>
677 <a name="_LoadElementIsotopeData-"></a> 664 <span class="k">sub </span><span class="m">_LoadElementIsotopeData</span> <span class="s">{</span>
678 665 <span class="k">my</span><span class="s">(</span><span class="i">$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"># &quot;Atomic Number&quot;,&quot;Isotope Symbol&quot;,&quot;Mass Number&quot;,&quot;Relative Atomic Mass&quot;,&quot;% Natural Abundnace&quot;</span>
687 674 <span class="c">#</span>
688 675 <span class="c"># Empty values for &quot;Relative Atomic Mass&quot; and &quot;% Natural Abundnace&quot; 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">&quot;\,&quot;</span><span class="sc">;</span>
694 681 <span class="k">open</span> <span class="w">ISOTOPEDATAFILE</span><span class="cm">,</span> <span class="q">&quot;$ElementIsotopeDataFile&quot;</span> <span class="k">or</span> <span class="w">croak</span> <span class="q">&quot;Couldn&#39;t open $ElementIsotopeDataFile: $! ...&quot;</span><span class="sc">;</span>
695 682
696 683 <span class="c"># Skip lines up to column labels...</span>
697 684 <span class="j">LINE:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$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">&quot;Error: The number of data fields, @LineWords, in $ElementIsotopeDataFile must be $NumOfCols.\nLine: $Line...&quot;</span><span class="sc">;</span>
717 704 <span class="s">}</span>
718 705 <span class="s">(</span><span class="i">$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">&quot;Warning: Ignoring isotope data for element with atomic number $AtomicNumber: Only one data line allowed for an element with no natural isotopes.\nLine: $Line...&quot;</span><span class="sc">;</span>
722 709 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span>
723 710 <span class="s">}</span>
724 711 <span class="k">if</span> <span class="s">(</span><span class="i">IsEmpty</span><span class="s">(</span><span class="i">$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">&quot;Warning: Ignoring isotope data for element with atomic number $AtomicNumber: It has already been loaded.\nLine: $Line...&quot;</span><span class="sc">;</span>
733 720 <span class="k">next</span> <span class="j">LINE</span><span class="sc">;</span>
734 721 <span class="s">}</span>
735 722 <span class="s">}</span>
736 723 <span class="k">else</span> <span class="s">{</span>
737 724 <span class="c"># Data for a new element...</span>
738 725 <span class="i">%</span>{<span class="i">$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> &lt;=&gt; <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> &lt;=&gt; <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">$NaturalAbundance</span> == <span class="n">0</span><span class="s">)</span> <span class="s">{</span>
771 758 <span class="c"># Not a natural isotope; Listed in periodic table data file to support non-natural</span>
772 759 <span class="c"># elements such as T. It&#39;s not included in natural isotope count...</span>
773 760 <span class="k">next</span> <span class="j">MASSNUMBER</span><span class="sc">;</span>
774 761 <span class="s">}</span>
775 762 <span class="i">$IsotopeCount</span>++<span class="sc">;</span>
776 763 <span class="k">if</span> <span class="s">(</span><span class="i">$NaturalAbundance</span> &gt; <span class="i">$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>&nbsp;</p>
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