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14 <a name="package-MolecularFormula-"></a> 1 <span class="k">package </span><span class="i">MolecularFormula</span><span class="sc">;</span>
15 2 <span class="c">#</span>
16 3 <span class="c"># $RCSfile: MolecularFormula.pm,v $</span>
17 4 <span class="c"># $Date: 2015/02/28 20:47:18 $</span>
18 5 <span class="c"># $Revision: 1.25 $</span>
19 6 <span class="c">#</span>
20 7 <span class="c"># Author: Manish Sud &lt;msud@san.rr.com&gt;</span>
21 8 <span class="c">#</span>
22 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span>
23 10 <span class="c">#</span>
24 11 <span class="c"># This file is part of MayaChemTools.</span>
25 12 <span class="c">#</span>
26 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span>
27 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span>
28 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span>
29 16 <span class="c"># later version.</span>
30 17 <span class="c">#</span>
31 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span>
32 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span>
33 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span>
34 21 <span class="c"># details.</span>
35 22 <span class="c">#</span>
36 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span>
37 24 <span class="c"># along with MayaChemTools; if not, see &lt;http://www.gnu.org/licenses/&gt; or</span>
38 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span>
39 26 <span class="c"># Boston, MA, 02111-1307, USA.</span>
40 27 <span class="c">#</span>
41 28
42 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span>
43 30 <span class="k">use</span> <span class="w">Carp</span><span class="sc">;</span>
44 31 <span class="k">use</span> <span class="w">Text::ParseWords</span><span class="sc">;</span>
45 32 <span class="k">use</span> <span class="w">TextUtil</span><span class="sc">;</span>
46 33 <span class="k">use</span> <span class="w">PeriodicTable</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(CalculateMolecularWeight CalculateExactMass CalculateElementalComposition FormatCompositionInfomation GetElementsAndCount IsMolecularFormula)</span><span class="sc">;</span>
53 40
54 41 <span class="i">%EXPORT_TAGS</span> = <span class="s">(</span><span class="w">all</span> <span class="cm">=&gt;</span> <span class="s">[</span><span class="i">@EXPORT</span><span class="cm">,</span> <span class="i">@EXPORT_OK</span><span class="s">]</span><span class="s">)</span><span class="sc">;</span>
55 42
56 43 <span class="c">#</span>
57 44 <span class="c"># Calculate molecular weight assuming its a valid molecular formula...</span>
58 45 <span class="c">#</span>
59 <a name="CalculateMolecularWeight-"></a> 46 <span class="k">sub </span><span class="m">CalculateMolecularWeight</span> <span class="s">{</span>
60 47 <span class="k">my</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
61 48 <span class="k">my</span><span class="s">(</span><span class="i">$Index</span><span class="cm">,</span> <span class="i">$MolecularWeight</span><span class="cm">,</span> <span class="i">$ElementSymbol</span><span class="cm">,</span> <span class="i">$ElementCount</span><span class="cm">,</span> <span class="i">$AtomicWeight</span><span class="cm">,</span> <span class="i">$FormulaElementsRef</span><span class="cm">,</span> <span class="i">$FormulaElementCountRef</span><span class="s">)</span><span class="sc">;</span>
62 49
63 50 <span class="s">(</span><span class="i">$FormulaElementsRef</span><span class="cm">,</span> <span class="i">$FormulaElementCountRef</span><span class="s">)</span> = <span class="i">_ProcessMolecularFormula</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span><span class="sc">;</span>
64 51 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$FormulaElementsRef</span><span class="s">)</span> &amp;&amp; <span class="k">defined</span><span class="s">(</span><span class="i">$FormulaElementCountRef</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
65 52 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
66 53 <span class="s">}</span>
67 54
68 55 <span class="i">$MolecularWeight</span> = <span class="n">0</span><span class="sc">;</span>
69 56
70 57 <span class="k">for</span> <span class="i">$Index</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#</span>{<span class="i">$FormulaElementsRef</span>}<span class="s">)</span> <span class="s">{</span>
71 58 <span class="i">$ElementSymbol</span> = <span class="i">$FormulaElementsRef</span>-&gt;[<span class="i">$Index</span>]<span class="sc">;</span>
72 59 <span class="i">$ElementCount</span> = <span class="i">$FormulaElementCountRef</span>-&gt;[<span class="i">$Index</span>]<span class="sc">;</span>
73 60 <span class="i">$AtomicWeight</span> = <span class="i">PeriodicTable::GetElementAtomicWeight</span><span class="s">(</span><span class="i">$ElementSymbol</span><span class="s">)</span><span class="sc">;</span>
74 61 <span class="i">$MolecularWeight</span> += <span class="i">$AtomicWeight</span> * <span class="i">$ElementCount</span><span class="sc">;</span>
75 62 <span class="s">}</span>
76 63 <span class="k">return</span> <span class="i">$MolecularWeight</span><span class="sc">;</span>
77 64 <span class="s">}</span>
78 65
79 66 <span class="c">#</span>
80 67 <span class="c"># Calculate exact mass assuming it&#39;s a valid formula...</span>
81 68 <span class="c">#</span>
82 <a name="CalculateExactMass-"></a> 69 <span class="k">sub </span><span class="m">CalculateExactMass</span> <span class="s">{</span>
83 70 <span class="k">my</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
84 71 <span class="k">my</span><span class="s">(</span><span class="i">$Index</span><span class="cm">,</span> <span class="i">$ElementSymbol</span><span class="cm">,</span> <span class="i">$ElementCount</span><span class="cm">,</span> <span class="i">$ExactMass</span><span class="cm">,</span> <span class="i">$RelativeAtomicMass</span><span class="cm">,</span> <span class="i">$FormulaElementsRef</span><span class="cm">,</span> <span class="i">$FormulaElementCountRef</span><span class="s">)</span><span class="sc">;</span>
85 72
86 73 <span class="s">(</span><span class="i">$FormulaElementsRef</span><span class="cm">,</span> <span class="i">$FormulaElementCountRef</span><span class="s">)</span> = <span class="i">_ProcessMolecularFormula</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span><span class="sc">;</span>
87 74 <span class="k">if</span> <span class="s">(</span>!<span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$FormulaElementsRef</span><span class="s">)</span> &amp;&amp; <span class="k">defined</span><span class="s">(</span><span class="i">$FormulaElementCountRef</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
88 75 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
89 76 <span class="s">}</span>
90 77 <span class="i">$ExactMass</span> = <span class="n">0</span><span class="sc">;</span>
91 78
92 79 <span class="k">for</span> <span class="i">$Index</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#</span>{<span class="i">$FormulaElementsRef</span>}<span class="s">)</span> <span class="s">{</span>
93 80 <span class="i">$ElementSymbol</span> = <span class="i">$FormulaElementsRef</span>-&gt;[<span class="i">$Index</span>]<span class="sc">;</span>
94 81 <span class="i">$ElementCount</span> = <span class="i">$FormulaElementCountRef</span>-&gt;[<span class="i">$Index</span>]<span class="sc">;</span>
95 82 <span class="i">$RelativeAtomicMass</span> = <span class="i">PeriodicTable::GetElementMostAbundantNaturalIsotopeMass</span><span class="s">(</span><span class="i">$ElementSymbol</span><span class="s">)</span><span class="sc">;</span>
96 83 <span class="k">if</span> <span class="s">(</span>!<span class="k">defined</span><span class="s">(</span><span class="i">$RelativeAtomicMass</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
97 84 <span class="k">next</span> <span class="j">ELEMENT</span><span class="sc">;</span>
98 85 <span class="s">}</span>
99 86 <span class="i">$ExactMass</span> += <span class="i">$RelativeAtomicMass</span> * <span class="i">$ElementCount</span><span class="sc">;</span>
100 87 <span class="s">}</span>
101 88 <span class="k">return</span> <span class="i">$ExactMass</span><span class="sc">;</span>
102 89 <span class="s">}</span>
103 90
104 91
105 92 <span class="c">#</span>
106 93 <span class="c"># Calculate elemental composition and return reference to arrays</span>
107 94 <span class="c"># containing elements and their percent composition...</span>
108 95 <span class="c">#</span>
109 <a name="CalculateElementalComposition-"></a> 96 <span class="k">sub </span><span class="m">CalculateElementalComposition</span> <span class="s">{</span>
110 97 <span class="k">my</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
111 98 <span class="k">my</span><span class="s">(</span><span class="i">$Index</span><span class="cm">,</span> <span class="i">$MolecularWeight</span><span class="cm">,</span> <span class="i">$ElementSymbol</span><span class="cm">,</span> <span class="i">$ElementCount</span><span class="cm">,</span> <span class="i">$AtomicWeight</span><span class="cm">,</span> <span class="i">$Composition</span><span class="cm">,</span> <span class="i">$CompositionMultiplier</span><span class="cm">,</span> <span class="i">$FormulaElementsRef</span><span class="cm">,</span> <span class="i">$FormulaElementCountRef</span><span class="cm">,</span> <span class="i">@FormulaElements</span><span class="cm">,</span> <span class="i">@FormulaElementComposition</span><span class="s">)</span><span class="sc">;</span>
112 99
113 100 <span class="i">$MolecularWeight</span> = <span class="i">CalculateMolecularWeight</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span><span class="sc">;</span>
114 101 <span class="k">if</span> <span class="s">(</span>! <span class="k">defined</span> <span class="i">$MolecularWeight</span><span class="s">)</span> <span class="s">{</span>
115 102 <span class="k">return</span> <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="s">)</span><span class="sc">;</span>
116 103 <span class="s">}</span>
117 104 <span class="s">(</span><span class="i">$FormulaElementsRef</span><span class="cm">,</span> <span class="i">$FormulaElementCountRef</span><span class="s">)</span> = <span class="i">_ProcessMolecularFormula</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span><span class="sc">;</span>
118 105
119 106 <span class="i">@FormulaElements</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
120 107 <span class="i">@FormulaElementComposition</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
121 108
122 109 <span class="k">if</span> <span class="s">(</span>!<span class="i">$MolecularWeight</span><span class="s">)</span> <span class="s">{</span>
123 110 <span class="k">return</span> <span class="s">(</span> \<span class="i">@FormulaElements</span><span class="cm">,</span> \<span class="i">@FormulaElementComposition</span><span class="s">)</span><span class="sc">;</span>
124 111 <span class="s">}</span>
125 112
126 113 <span class="i">$CompositionMultiplier</span> = <span class="n">100</span> / <span class="i">$MolecularWeight</span><span class="sc">;</span>
127 114
128 115 <span class="k">for</span> <span class="i">$Index</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#</span>{<span class="i">$FormulaElementsRef</span>}<span class="s">)</span> <span class="s">{</span>
129 116 <span class="i">$ElementSymbol</span> = <span class="i">$FormulaElementsRef</span>-&gt;[<span class="i">$Index</span>]<span class="sc">;</span>
130 117 <span class="i">$ElementCount</span> = <span class="i">$FormulaElementCountRef</span>-&gt;[<span class="i">$Index</span>]<span class="sc">;</span>
131 118 <span class="i">$AtomicWeight</span> = <span class="i">PeriodicTable::GetElementAtomicWeight</span><span class="s">(</span><span class="i">$ElementSymbol</span><span class="s">)</span><span class="sc">;</span>
132 119 <span class="i">$Composition</span> = <span class="s">(</span><span class="i">$AtomicWeight</span> * <span class="i">$ElementCount</span><span class="s">)</span> * <span class="i">$CompositionMultiplier</span><span class="sc">;</span>
133 120
134 121 <span class="k">push</span> <span class="i">@FormulaElements</span><span class="cm">,</span> <span class="i">$ElementSymbol</span><span class="sc">;</span>
135 122 <span class="k">push</span> <span class="i">@FormulaElementComposition</span><span class="cm">,</span> <span class="i">$Composition</span><span class="sc">;</span>
136 123 <span class="s">}</span>
137 124
138 125 <span class="k">return</span> <span class="s">(</span> \<span class="i">@FormulaElements</span><span class="cm">,</span> \<span class="i">@FormulaElementComposition</span><span class="s">)</span><span class="sc">;</span>
139 126 <span class="s">}</span>
140 127
141 128 <span class="c"># Using refernece to element and its composition arrays, format composition information</span>
142 129 <span class="c"># as: Element: Composition;...</span>
143 130 <span class="c">#</span>
144 <a name="FormatCompositionInfomation-"></a> 131 <span class="k">sub </span><span class="m">FormatCompositionInfomation</span> <span class="s">{</span>
145 132 <span class="k">my</span><span class="s">(</span><span class="i">$Index</span><span class="cm">,</span> <span class="i">$ElementSymbol</span><span class="cm">,</span> <span class="i">$ElementComposition</span><span class="cm">,</span> <span class="i">$ElementsRef</span><span class="cm">,</span> <span class="i">$ElementCompositionRef</span><span class="cm">,</span> <span class="i">$Precision</span><span class="cm">,</span> <span class="i">$Composition</span><span class="s">)</span><span class="sc">;</span>
146 133
147 134 <span class="i">$Precision</span> = <span class="n">2</span><span class="sc">;</span>
148 135 <span class="k">if</span> <span class="s">(</span><span class="i">@_</span> == <span class="n">3</span><span class="s">)</span> <span class="s">{</span>
149 136 <span class="s">(</span><span class="i">$ElementsRef</span><span class="cm">,</span> <span class="i">$ElementCompositionRef</span><span class="cm">,</span> <span class="i">$Precision</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
150 137 <span class="s">}</span>
151 138 <span class="k">else</span> <span class="s">{</span>
152 139 <span class="s">(</span><span class="i">$ElementsRef</span><span class="cm">,</span> <span class="i">$ElementCompositionRef</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
153 140 <span class="s">}</span>
154 141
155 142 <span class="i">$Composition</span> = <span class="q">&#39;&#39;</span><span class="sc">;</span>
156 143 <span class="k">for</span> <span class="i">$Index</span> <span class="s">(</span><span class="n">0</span> .. <span class="i">$#</span>{<span class="i">$ElementsRef</span>}<span class="s">)</span> <span class="s">{</span>
157 144 <span class="i">$ElementSymbol</span> = <span class="i">$ElementsRef</span>-&gt;[<span class="i">$Index</span>]<span class="sc">;</span>
158 145 <span class="i">$ElementComposition</span> = <span class="i">$ElementCompositionRef</span>-&gt;[<span class="i">$Index</span>]<span class="sc">;</span>
159 146 <span class="i">$ElementComposition</span> = <span class="k">sprintf</span><span class="s">(</span><span class="q">&quot;%.${Precision}f&quot;</span><span class="cm">,</span> <span class="i">$ElementComposition</span><span class="s">)</span><span class="sc">;</span>
160 147
161 148 <span class="i">$Composition</span> .= <span class="s">(</span><span class="i">$Composition</span><span class="s">)</span> ? <span class="q">&#39;; &#39;</span> <span class="co">:</span> <span class="q">&#39;&#39;</span><span class="sc">;</span>
162 149 <span class="i">$Composition</span> .= <span class="q">&quot;${ElementSymbol}: ${ElementComposition}%&quot;</span><span class="sc">;</span>
163 150 <span class="s">}</span>
164 151
165 152 <span class="k">return</span> <span class="i">$Composition</span><span class="sc">;</span>
166 153 <span class="s">}</span>
167 154
168 155 <span class="c">#</span>
169 156 <span class="c"># Get elements and their count...</span>
170 157 <span class="c">#</span>
171 <a name="GetElementsAndCount-"></a> 158 <span class="k">sub </span><span class="m">GetElementsAndCount</span> <span class="s">{</span>
172 159 <span class="k">my</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
173 160 <span class="k">my</span><span class="s">(</span><span class="i">$FormulaElementsRef</span><span class="cm">,</span> <span class="i">$FormulaElementCountRef</span><span class="cm">,</span> <span class="i">$ErrorMsg</span><span class="s">)</span><span class="sc">;</span>
174 161
175 162 <span class="s">(</span><span class="i">$FormulaElementsRef</span><span class="cm">,</span> <span class="i">$FormulaElementCountRef</span><span class="cm">,</span> <span class="i">$ErrorMsg</span><span class="s">)</span> = <span class="i">_ProcessMolecularFormula</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span><span class="sc">;</span>
176 163
177 164 <span class="k">return</span> <span class="s">(</span><span class="i">$FormulaElementsRef</span><span class="cm">,</span> <span class="i">$FormulaElementCountRef</span><span class="s">)</span><span class="sc">;</span>
178 165 <span class="s">}</span>
179 166
180 167 <span class="c">#</span>
181 168 <span class="c"># Is it a valid molecular formula?</span>
182 169 <span class="c">#</span>
183 <a name="IsMolecularFormula-"></a> 170 <span class="k">sub </span><span class="m">IsMolecularFormula</span> <span class="s">{</span>
184 171 <span class="k">my</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="cm">,</span> <span class="i">$PrintErrorMsg</span><span class="cm">,</span> <span class="i">$Status</span><span class="cm">,</span> <span class="i">$FormulaElementsRef</span><span class="cm">,</span> <span class="i">$FormulaElementCountRef</span><span class="cm">,</span> <span class="i">$ErrorMsg</span><span class="s">)</span><span class="sc">;</span>
185 172
186 173 <span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
187 174
188 175 <span class="s">(</span><span class="i">$FormulaElementsRef</span><span class="cm">,</span> <span class="i">$FormulaElementCountRef</span><span class="cm">,</span> <span class="i">$ErrorMsg</span><span class="s">)</span> = <span class="i">_ProcessMolecularFormula</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span><span class="sc">;</span>
189 176 <span class="i">$Status</span> = <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$FormulaElementsRef</span><span class="s">)</span> &amp;&amp; <span class="k">defined</span><span class="s">(</span><span class="i">$FormulaElementCountRef</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>
190 177
191 178 <span class="k">return</span> <span class="s">(</span><span class="k">wantarray</span> ? <span class="s">(</span><span class="i">$Status</span><span class="cm">,</span> <span class="i">$ErrorMsg</span><span class="s">)</span> <span class="co">:</span> <span class="i">$Status</span><span class="s">)</span><span class="sc">;</span>
192 179 <span class="s">}</span>
193 180
194 181 <span class="c">#</span>
195 182 <span class="c"># Process molecular formula. For a valid formula, return references to arrays conatining elements</span>
196 183 <span class="c"># and element count; otherwsie, return undef.</span>
197 184 <span class="c">#</span>
198 <a name="_ProcessMolecularFormula-"></a> 185 <span class="k">sub </span><span class="m">_ProcessMolecularFormula</span> <span class="s">{</span>
199 186 <span class="k">my</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
200 187 <span class="k">my</span><span class="s">(</span><span class="i">$ErrorMsg</span><span class="s">)</span> = <span class="q">&#39;&#39;</span><span class="sc">;</span>
201 188
202 189 <span class="i">$MolecularFormula</span> = <span class="i">_CleanUpFormula</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span><span class="sc">;</span>
203 190
204 191 <span class="c"># Make sure it only contains numbers and letters...</span>
205 192 <span class="k">if</span> <span class="s">(</span><span class="i">$MolecularFormula</span> =~ <span class="q">/[^a-zA-Z0-9\(\)\[\]]/</span><span class="s">)</span> <span class="s">{</span>
206 193 <span class="i">$ErrorMsg</span> = <span class="q">&#39;Molecular formula contains characters other than a-zA-Z0-9&#39;</span><span class="sc">;</span>
207 194 <span class="k">return</span> <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="i">$ErrorMsg</span><span class="s">)</span><span class="sc">;</span>
208 195 <span class="s">}</span>
209 196
210 197 <span class="c"># Parse the formula...</span>
211 198 <span class="k">my</span><span class="s">(</span><span class="i">$ElementSpec</span><span class="cm">,</span> <span class="i">$FormulaElementSpec</span><span class="cm">,</span> <span class="i">$Spec</span><span class="cm">,</span> <span class="i">$ElementSymbol</span><span class="cm">,</span> <span class="i">$ElementCount</span><span class="cm">,</span> <span class="i">@FormulaElements</span><span class="cm">,</span> <span class="i">@ElementCount</span><span class="cm">,</span> <span class="i">%FormulaElementsToCountMap</span><span class="cm">,</span> <span class="i">@SubFormulaElements</span><span class="cm">,</span> <span class="i">%SubFormulaElementsToCountMap</span><span class="s">)</span><span class="sc">;</span>
212 199
213 200 <span class="i">@FormulaElements</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> <span class="i">@ElementCount</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
214 201 <span class="i">%FormulaElementsToCountMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
215 202
216 203 <span class="c"># Setup element symbol and count regular expression...</span>
217 204 <span class="c"># IUPAC: http://www.iupac.org/reports/provisional/abstract04/RB-prs310804/Chap4-3.04.pdf</span>
218 205 <span class="c">#</span>
219 206
220 207 <span class="i">$FormulaElementSpec</span> = <span class="q">qr/</span>
221 208 <span class="q"> \G( # $1</span>
222 209 <span class="q"> (?:</span>
223 210 <span class="q"> ([A-Z][a-z]?) # Two or one letter element symbol; $2</span>
224 211 <span class="q"> ([0-9]*) # Optionally followed by element count; $3</span>
225 212 <span class="q"> )</span>
226 213 <span class="q"> | \( | \[</span>
227 214 <span class="q"> | \)[0-9]* | \][0-9]*</span>
228 215 <span class="q"> | .</span>
229 216 <span class="q"> )</span>
230 217 <span class="q"> /x</span><span class="sc">;</span>
231 218
232 219 <span class="k">my</span><span class="s">(</span><span class="i">$ProcessingParenthesis</span><span class="s">)</span><span class="sc">;</span>
233 220 <span class="i">$ProcessingParenthesis</span> = <span class="n">0</span><span class="sc">;</span>
234 221 <span class="c"># Go over the formula...</span>
235 222 <span class="j">FORMULA:</span> <span class="k">while</span> <span class="s">(</span><span class="i">$MolecularFormula</span> =~ <span class="q">/$FormulaElementSpec/gx</span><span class="s">)</span> <span class="s">{</span>
236 223 <span class="s">(</span><span class="i">$Spec</span><span class="cm">,</span> <span class="i">$ElementSymbol</span><span class="cm">,</span> <span class="i">$ElementCount</span><span class="s">)</span> = <span class="s">(</span><span class="i">$1</span><span class="cm">,</span> <span class="i">$2</span><span class="cm">,</span> <span class="i">$3</span><span class="s">)</span><span class="sc">;</span>
237 224
238 225 <span class="c"># Handle parenthesis in formula to indicate repeating units...</span>
239 226 <span class="k">if</span> <span class="s">(</span><span class="i">$Spec</span> =~ <span class="q">/^(\(|\[)/</span><span class="s">)</span> <span class="s">{</span>
240 227 <span class="k">if</span> <span class="s">(</span><span class="i">$ProcessingParenthesis</span><span class="s">)</span> <span class="s">{</span>
241 228 <span class="i">$ErrorMsg</span> = <span class="q">&quot;Molecular formula contains multiple level of () or []&quot;</span><span class="sc">;</span>
242 229 <span class="k">return</span> <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="i">$ErrorMsg</span><span class="s">)</span><span class="sc">;</span>
243 230 <span class="s">}</span>
244 231 <span class="i">$ProcessingParenthesis</span> = <span class="n">1</span><span class="sc">;</span>
245 232 <span class="i">@SubFormulaElements</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
246 233 <span class="i">%SubFormulaElementsToCountMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
247 234 <span class="k">next</span> <span class="j">FORMULA</span><span class="sc">;</span>
248 235 <span class="s">}</span>
249 236 <span class="k">elsif</span> <span class="s">(</span><span class="i">$Spec</span> =~ <span class="q">/^(\)|\])/</span><span class="s">)</span> <span class="s">{</span>
250 237 <span class="i">$ProcessingParenthesis</span> = <span class="n">0</span><span class="sc">;</span>
251 238
252 239 <span class="c"># Retrieve repeat count and move data to @FormulaElements and %FormulaElementsToCountMap;</span>
253 240 <span class="k">my</span><span class="s">(</span><span class="i">$RepeatCount</span><span class="cm">,</span> <span class="i">$Symbol</span><span class="cm">,</span> <span class="i">$Count</span><span class="s">)</span><span class="sc">;</span>
254 241 <span class="i">$RepeatCount</span> = <span class="i">$Spec</span><span class="sc">;</span>
255 242 <span class="i">$RepeatCount</span> =~ <span class="q">s/(\)|\])//g</span><span class="sc">;</span>
256 243 <span class="k">if</span> <span class="s">(</span>!<span class="i">$RepeatCount</span><span class="s">)</span> <span class="s">{</span>
257 244 <span class="i">$RepeatCount</span> = <span class="n">1</span><span class="sc">;</span>
258 245 <span class="s">}</span>
259 246 <span class="c"># Copy data...</span>
260 247 <span class="k">for</span> <span class="i">$Symbol</span> <span class="s">(</span><span class="i">@SubFormulaElements</span><span class="s">)</span> <span class="s">{</span>
261 248 <span class="i">$Count</span> = <span class="i">$SubFormulaElementsToCountMap</span>{<span class="i">$Symbol</span>} * <span class="i">$RepeatCount</span><span class="sc">;</span>
262 249 <span class="i">_SetupFormulaElementData</span><span class="s">(</span>\<span class="i">@FormulaElements</span><span class="cm">,</span> \<span class="i">%FormulaElementsToCountMap</span><span class="cm">,</span> <span class="i">$Symbol</span><span class="cm">,</span> <span class="i">$Count</span><span class="s">)</span><span class="sc">;</span>
263 250 <span class="s">}</span>
264 251
265 252 <span class="c"># Get ready again...</span>
266 253 <span class="i">@SubFormulaElements</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
267 254 <span class="i">%SubFormulaElementsToCountMap</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
268 255
269 256 <span class="k">next</span> <span class="j">FORMULA</span><span class="sc">;</span>
270 257 <span class="s">}</span>
271 258
272 259 <span class="c"># Retrieve element symbol and count...</span>
273 260 <span class="i">$ElementSymbol</span> = <span class="s">(</span><span class="i">$Spec</span> &amp;&amp; !<span class="i">$ElementSymbol</span><span class="s">)</span> ? <span class="i">$Spec</span> <span class="co">:</span> <span class="s">(</span><span class="i">$ElementSymbol</span> ? <span class="i">$ElementSymbol</span> <span class="co">:</span> <span class="q">&#39;&#39;</span><span class="s">)</span><span class="sc">;</span>
274 261 <span class="i">$ElementCount</span> = <span class="i">$ElementCount</span> ? <span class="i">$ElementCount</span> <span class="co">:</span> <span class="n">1</span><span class="sc">;</span>
275 262 <span class="k">if</span> <span class="s">(</span>!<span class="i">PeriodicTable::IsElement</span><span class="s">(</span><span class="i">$ElementSymbol</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
276 263 <span class="i">$ErrorMsg</span> = <span class="q">&quot;Molecular formula contains unknown elemental symbol $ElementSymbol&quot;</span><span class="sc">;</span>
277 264 <span class="k">return</span> <span class="s">(</span><span class="k">undef</span><span class="cm">,</span> <span class="k">undef</span><span class="cm">,</span> <span class="i">$ErrorMsg</span><span class="s">)</span><span class="sc">;</span>
278 265 <span class="s">}</span>
279 266
280 267 <span class="k">if</span> <span class="s">(</span><span class="i">$ProcessingParenthesis</span><span class="s">)</span> <span class="s">{</span>
281 268 <span class="i">_SetupFormulaElementData</span><span class="s">(</span>\<span class="i">@SubFormulaElements</span><span class="cm">,</span> \<span class="i">%SubFormulaElementsToCountMap</span><span class="cm">,</span> <span class="i">$ElementSymbol</span><span class="cm">,</span> <span class="i">$ElementCount</span><span class="s">)</span><span class="sc">;</span>
282 269 <span class="s">}</span>
283 270 <span class="k">else</span> <span class="s">{</span>
284 271 <span class="i">_SetupFormulaElementData</span><span class="s">(</span>\<span class="i">@FormulaElements</span><span class="cm">,</span> \<span class="i">%FormulaElementsToCountMap</span><span class="cm">,</span> <span class="i">$ElementSymbol</span><span class="cm">,</span> <span class="i">$ElementCount</span><span class="s">)</span><span class="sc">;</span>
285 272 <span class="s">}</span>
286 273 <span class="s">}</span>
287 274
288 275 <span class="c"># Setup element count array...</span>
289 276 <span class="k">for</span> <span class="i">$ElementSymbol</span> <span class="s">(</span><span class="i">@FormulaElements</span><span class="s">)</span> <span class="s">{</span>
290 277 <span class="i">$ElementCount</span> = <span class="i">$FormulaElementsToCountMap</span>{<span class="i">$ElementSymbol</span>}<span class="sc">;</span>
291 278 <span class="k">push</span> <span class="i">@ElementCount</span><span class="cm">,</span> <span class="i">$ElementCount</span><span class="sc">;</span>
292 279 <span class="s">}</span>
293 280
294 281 <span class="c"># Make sure it all adds up to 100%; otherwise, adjust the last value..</span>
295 282
296 283 <span class="k">return</span> <span class="s">(</span>\<span class="i">@FormulaElements</span><span class="cm">,</span> \<span class="i">@ElementCount</span><span class="cm">,</span> <span class="i">$ErrorMsg</span><span class="s">)</span><span class="sc">;</span>
297 284 <span class="s">}</span>
298 285
299 286 <span class="c"># Clean it up...</span>
300 <a name="_CleanUpFormula-"></a> 287 <span class="k">sub </span><span class="m">_CleanUpFormula</span> <span class="s">{</span>
301 288 <span class="k">my</span><span class="s">(</span><span class="i">$MolecularFormula</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
302 289 <span class="c">#Take out any spaces...</span>
303 290 <span class="i">$MolecularFormula</span> =~ <span class="q">s/ //g</span><span class="sc">;</span>
304 291
305 292 <span class="c"># Eliminate any charge specifications: +, - or [1-9]+[+-]</span>
306 293 <span class="c"># e.g NO+ [Al(H2O)6]3+ [H2NO3]+</span>
307 294 <span class="k">if</span> <span class="s">(</span><span class="i">$MolecularFormula</span> =~ <span class="q">/[\+\-]/</span><span class="s">)</span> <span class="s">{</span>
308 295 <span class="k">if</span> <span class="s">(</span><span class="i">$MolecularFormula</span> =~ <span class="q">/\][0-9]+[\+\-]/</span><span class="s">)</span> <span class="s">{</span>
309 296 <span class="c"># Bracket followed optionally by number and then, +/- ...</span>
310 297 <span class="c"># [Al(H2O)6]3+ ...</span>
311 298 <span class="i">$MolecularFormula</span> =~ <span class="q">s/\][0-9]+[\+\-]/\]/g</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">$MolecularFormula</span> =~ <span class="q">/[\+\-][0-9]*/</span><span class="s">)</span> <span class="s">{</span>
314 301 <span class="c"># +/- followed optionally by a number...</span>
315 302 <span class="c"># C37H42N2O6+2, Cu+</span>
316 303 <span class="i">$MolecularFormula</span> =~ <span class="q">s/[\+\-][0-9]*//g</span><span class="sc">;</span>
317 304 <span class="s">}</span>
318 305 <span class="s">}</span>
319 306
320 307 <span class="c"># Eliminate any brackets - ] or ) - not followed by numbers:</span>
321 308 <span class="c"># e.g. Li[H2PO4]</span>
322 309 <span class="k">if</span> <span class="s">(</span><span class="i">$MolecularFormula</span> !~ <span class="q">/\][0-9]+/</span><span class="s">)</span> <span class="s">{</span>
323 310 <span class="i">$MolecularFormula</span> =~ <span class="q">s/[\[\]]//g</span><span class="sc">;</span>
324 311 <span class="s">}</span>
325 312 <span class="k">if</span> <span class="s">(</span><span class="i">$MolecularFormula</span> !~ <span class="q">/\)[0-9]+/</span><span class="s">)</span> <span class="s">{</span>
326 313 <span class="i">$MolecularFormula</span> =~ <span class="q">s/[\(\)]//g</span><span class="sc">;</span>
327 314 <span class="s">}</span>
328 315 <span class="c"># Change adducts to parenthesis format...</span>
329 316 <span class="c"># Na2CO3.10H2O -&gt; Na2CO3(H2O)10</span>
330 317 <span class="c"># 3CdSO4.8H2O -&gt; (CdSO4)3(H2O)8</span>
331 318 <span class="k">if</span> <span class="s">(</span><span class="i">$MolecularFormula</span> =~ <span class="q">/\./</span><span class="s">)</span> <span class="s">{</span>
332 319 <span class="k">my</span><span class="s">(</span><span class="i">$SubFormula</span><span class="cm">,</span> <span class="i">$Count</span><span class="cm">,</span> <span class="i">$Spec</span><span class="s">)</span><span class="sc">;</span>
333 320 <span class="k">my</span><span class="s">(</span><span class="i">@MolecularFormulaSplits</span><span class="s">)</span> = <span class="k">split</span> <span class="q">/\./</span><span class="cm">,</span> <span class="i">$MolecularFormula</span><span class="sc">;</span>
334 321 <span class="i">$MolecularFormula</span> = <span class="q">&#39;&#39;</span><span class="sc">;</span>
335 322 <span class="k">for</span> <span class="i">$SubFormula</span> <span class="s">(</span><span class="i">@MolecularFormulaSplits</span><span class="s">)</span> <span class="s">{</span>
336 323 <span class="s">(</span><span class="i">$Count</span><span class="cm">,</span> <span class="i">$Spec</span><span class="s">)</span> = <span class="i">$SubFormula</span> =~ <span class="q">/^([0-9]*)(.*?)$/</span><span class="sc">;</span>
337 324 <span class="k">if</span> <span class="s">(</span><span class="i">$Count</span><span class="s">)</span> <span class="s">{</span>
338 325 <span class="i">$MolecularFormula</span> .= <span class="q">&quot;(${Spec})${Count}&quot;</span><span class="sc">;</span>
339 326 <span class="s">}</span>
340 327 <span class="k">else</span> <span class="s">{</span>
341 328 <span class="i">$MolecularFormula</span> .= <span class="i">$Spec</span><span class="sc">;</span>
342 329 <span class="s">}</span>
343 330 <span class="s">}</span>
344 331 <span class="s">}</span>
345 332
346 333 <span class="k">return</span> <span class="i">$MolecularFormula</span><span class="sc">;</span>
347 334 <span class="s">}</span>
348 335
349 336 <span class="c"># Store the element and count...</span>
350 <a name="_SetupFormulaElementData-"></a> 337 <span class="k">sub </span><span class="m">_SetupFormulaElementData</span> <span class="s">{</span>
351 338 <span class="k">my</span><span class="s">(</span><span class="i">$ElementsRef</span><span class="cm">,</span> <span class="i">$ElementsToCountMapRef</span><span class="cm">,</span> <span class="i">$Element</span><span class="cm">,</span> <span class="i">$Count</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
352 339
353 340 <span class="k">if</span> <span class="s">(</span><span class="k">exists</span> <span class="i">$ElementsToCountMapRef</span>-&gt;{<span class="i">$Element</span>}<span class="s">)</span> <span class="s">{</span>
354 341 <span class="i">$ElementsToCountMapRef</span>-&gt;{<span class="i">$Element</span>} += <span class="i">$Count</span><span class="sc">;</span>
355 342 <span class="s">}</span>
356 343 <span class="k">else</span> <span class="s">{</span>
357 344 <span class="k">push</span> <span class="i">@</span>{<span class="i">$ElementsRef</span>}<span class="cm">,</span> <span class="i">$Element</span><span class="sc">;</span>
358 345 <span class="i">$ElementsToCountMapRef</span>-&gt;{<span class="i">$Element</span>} = <span class="i">$Count</span><span class="sc">;</span>
359 346 <span class="s">}</span>
360 347 <span class="s">}</span>
361 348
362 <a name="EOF-"></a></pre>
363 <p>&nbsp;</p>
364 <br />
365 <center>
366 <img src="../../../images/h2o2.png">
367 </center>
368 </body>
369 </html>