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