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3 <title>MayaChemTools:Code:MolecularDescriptors::RingsCountDescriptors.pm</title> | |
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14 <a name="package-MolecularDescriptors::RingsCountDescriptors-"></a> 1 <span class="k">package </span><span class="i">MolecularDescriptors::RingsCountDescriptors</span><span class="sc">;</span> | |
15 2 <span class="c">#</span> | |
16 3 <span class="c"># $RCSfile: RingsCountDescriptors.pm,v $</span> | |
17 4 <span class="c"># $Date: 2015/02/28 20:49:20 $</span> | |
18 5 <span class="c"># $Revision: 1.10 $</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">Exporter</span><span class="sc">;</span> | |
45 32 <span class="k">use</span> <span class="w">Scalar::Util</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
46 33 <span class="k">use</span> <span class="w">Molecule</span><span class="sc">;</span> | |
47 34 <span class="k">use</span> <span class="w">MolecularDescriptors::MolecularDescriptors</span><span class="sc">;</span> | |
48 35 | |
49 36 <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> | |
50 37 | |
51 38 <span class="i">@ISA</span> = <span class="q">qw(MolecularDescriptors::MolecularDescriptors Exporter)</span><span class="sc">;</span> | |
52 39 <span class="i">@EXPORT</span> = <span class="q">qw()</span><span class="sc">;</span> | |
53 40 <span class="i">@EXPORT_OK</span> = <span class="q">qw(GetDescriptorNames)</span><span class="sc">;</span> | |
54 41 | |
55 42 <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> | |
56 43 | |
57 44 <span class="c"># Setup class variables...</span> | |
58 45 <span class="k">my</span><span class="s">(</span><span class="i">$ClassName</span><span class="cm">,</span> <span class="i">@DescriptorNames</span><span class="s">)</span><span class="sc">;</span> | |
59 46 <span class="i">_InitializeClass</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
60 47 | |
61 48 <span class="c"># Overload Perl functions...</span> | |
62 49 <span class="k">use</span> <span class="w">overload</span> <span class="q">'""'</span> <span class="cm">=></span> <span class="q">'StringifyRingsCountDescriptors'</span><span class="sc">;</span> | |
63 50 | |
64 51 <span class="c"># Class constructor...</span> | |
65 <a name="new-"></a> 52 <span class="k">sub </span><span class="m">new</span> <span class="s">{</span> | |
66 53 <span class="k">my</span><span class="s">(</span><span class="i">$Class</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
67 54 | |
68 55 <span class="c"># Initialize object...</span> | |
69 56 <span class="k">my</span> <span class="i">$This</span> = <span class="i">$Class</span><span class="i">->SUPER::new</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
70 57 <span class="k">bless</span> <span class="i">$This</span><span class="cm">,</span> <span class="k">ref</span><span class="s">(</span><span class="i">$Class</span><span class="s">)</span> || <span class="i">$Class</span><span class="sc">;</span> | |
71 58 <span class="i">$This</span><span class="i">->_InitializeRingsCountDescriptors</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
72 59 | |
73 60 <span class="i">$This</span><span class="i">->_InitializeRingsCountDescriptorsProperties</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span> | |
74 61 | |
75 62 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> | |
76 63 <span class="s">}</span> | |
77 64 | |
78 65 <span class="c"># Initialize class ...</span> | |
79 <a name="_InitializeClass-"></a> 66 <span class="k">sub </span><span class="m">_InitializeClass</span> <span class="s">{</span> | |
80 67 <span class="c">#Class name...</span> | |
81 68 <span class="i">$ClassName</span> = <span class="w">__PACKAGE__</span><span class="sc">;</span> | |
82 69 | |
83 70 <span class="c"># Descriptor names...</span> | |
84 71 <span class="i">@DescriptorNames</span> = <span class="s">(</span><span class="q">'Rings'</span><span class="cm">,</span> <span class="q">'AromaticRings'</span><span class="s">)</span><span class="sc">;</span> | |
85 72 | |
86 73 <span class="s">}</span> | |
87 74 | |
88 75 <span class="c"># Get descriptor names as an array.</span> | |
89 76 <span class="c">#</span> | |
90 77 <span class="c"># This functionality can be either invoked as a class function or an</span> | |
91 78 <span class="c"># object method.</span> | |
92 79 <span class="c">#</span> | |
93 <a name="GetDescriptorNames-"></a> 80 <span class="k">sub </span><span class="m">GetDescriptorNames</span> <span class="s">{</span> | |
94 81 <span class="k">return</span> <span class="i">@DescriptorNames</span><span class="sc">;</span> | |
95 82 <span class="s">}</span> | |
96 83 | |
97 84 <span class="c"># Initialize object data...</span> | |
98 85 <span class="c">#</span> | |
99 <a name="_InitializeRingsCountDescriptors-"></a> 86 <span class="k">sub </span><span class="m">_InitializeRingsCountDescriptors</span> <span class="s">{</span> | |
100 87 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
101 88 | |
102 89 <span class="c"># Type of MolecularDescriptor...</span> | |
103 90 <span class="i">$This</span>->{<span class="w">Type</span>} = <span class="q">'RingsCount'</span><span class="sc">;</span> | |
104 91 | |
105 92 <span class="c"># Intialize descriptor names and values...</span> | |
106 93 <span class="i">$This</span><span class="i">->_InitializeDescriptorNamesAndValues</span><span class="s">(</span><span class="i">@DescriptorNames</span><span class="s">)</span><span class="sc">;</span> | |
107 94 | |
108 95 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> | |
109 96 <span class="s">}</span> | |
110 97 | |
111 98 <span class="c"># Initialize object properties...</span> | |
112 99 <span class="c">#</span> | |
113 <a name="_InitializeRingsCountDescriptorsProperties-"></a> 100 <span class="k">sub </span><span class="m">_InitializeRingsCountDescriptorsProperties</span> <span class="s">{</span> | |
114 101 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
115 102 | |
116 103 <span class="k">my</span><span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="cm">,</span> <span class="i">$MethodName</span><span class="s">)</span><span class="sc">;</span> | |
117 104 <span class="k">while</span> <span class="s">(</span><span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span> = <span class="k">each</span> <span class="i">%NamesAndValues</span><span class="s">)</span> <span class="s">{</span> | |
118 105 <span class="i">$MethodName</span> = <span class="q">"Set${Name}"</span><span class="sc">;</span> | |
119 106 <span class="i">$This</span><span class="i">->$MethodName</span><span class="s">(</span><span class="i">$Value</span><span class="s">)</span><span class="sc">;</span> | |
120 107 <span class="s">}</span> | |
121 108 | |
122 109 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> | |
123 110 <span class="s">}</span> | |
124 111 | |
125 112 <span class="c"># Generate molecular weight and exact mass values...</span> | |
126 113 <span class="c">#</span> | |
127 <a name="GenerateDescriptors-"></a> 114 <span class="k">sub </span><span class="m">GenerateDescriptors</span> <span class="s">{</span> | |
128 115 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
129 116 | |
130 117 <span class="c"># Initialize descriptor values...</span> | |
131 118 <span class="i">$This</span><span class="i">->_InitializeDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
132 119 | |
133 120 <span class="c"># Check availability of molecule...</span> | |
134 121 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span>->{<span class="w">Molecule</span>}<span class="s">)</span> <span class="s">{</span> | |
135 122 <span class="w">carp</span> <span class="q">"Warning: ${ClassName}->GenerateDescriptors: $This->{Type} molecular descriptors generation didn't succeed: Molecule data is not available: Molecule object hasn't been set..."</span><span class="sc">;</span> | |
136 123 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
137 124 <span class="s">}</span> | |
138 125 | |
139 126 <span class="c"># Calculate descriptor values...</span> | |
140 127 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_CalculateDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> | |
141 128 <span class="w">carp</span> <span class="q">"Warning: ${ClassName}->GenerateDescriptors: $This->{Type} molecular descriptors generation didn't succeed..."</span><span class="sc">;</span> | |
142 129 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> | |
143 130 <span class="s">}</span> | |
144 131 | |
145 132 <span class="c"># Set final descriptor values...</span> | |
146 133 <span class="i">$This</span><span class="i">->_SetFinalDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
147 134 | |
148 135 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> | |
149 136 <span class="s">}</span> | |
150 137 | |
151 138 <span class="c"># Calculate molecular weight and exact mass values..</span> | |
152 139 <span class="c">#</span> | |
153 <a name="_CalculateDescriptorValues-"></a> 140 <span class="k">sub </span><span class="m">_CalculateDescriptorValues</span> <span class="s">{</span> | |
154 141 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
155 142 <span class="k">my</span><span class="s">(</span><span class="i">$MolecularWeight</span><span class="cm">,</span> <span class="i">$ExactMass</span><span class="s">)</span><span class="sc">;</span> | |
156 143 | |
157 144 <span class="i">$This</span>->{<span class="w">Rings</span>} = <span class="i">$This</span>->{<span class="w">Molecule</span>}<span class="i">->GetNumOfRings</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
158 145 <span class="i">$This</span>->{<span class="w">AromaticRings</span>} = <span class="i">$This</span>->{<span class="w">Molecule</span>}<span class="i">->GetNumOfAromaticRings</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
159 146 | |
160 147 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> | |
161 148 <span class="s">}</span> | |
162 149 | |
163 150 <span class="c"># Setup final descriptor values...</span> | |
164 151 <span class="c">#</span> | |
165 <a name="_SetFinalDescriptorValues-"></a> 152 <span class="k">sub </span><span class="m">_SetFinalDescriptorValues</span> <span class="s">{</span> | |
166 153 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
167 154 | |
168 155 <span class="i">$This</span>->{<span class="w">DescriptorsGenerated</span>} = <span class="n">1</span><span class="sc">;</span> | |
169 156 | |
170 157 <span class="i">$This</span><span class="i">->SetDescriptorValues</span><span class="s">(</span><span class="i">$This</span>->{<span class="w">Rings</span>}<span class="cm">,</span> <span class="i">$This</span>->{<span class="w">AromaticRings</span>}<span class="s">)</span><span class="sc">;</span> | |
171 158 | |
172 159 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> | |
173 160 <span class="s">}</span> | |
174 161 | |
175 162 <span class="c"># Return a string containg data for RingsCountDescriptors object...</span> | |
176 163 <span class="c">#</span> | |
177 <a name="StringifyRingsCountDescriptors-"></a> 164 <span class="k">sub </span><span class="m">StringifyRingsCountDescriptors</span> <span class="s">{</span> | |
178 165 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
179 166 <span class="k">my</span><span class="s">(</span><span class="i">$TheString</span><span class="s">)</span><span class="sc">;</span> | |
180 167 | |
181 168 <span class="i">$TheString</span> = <span class="q">"MolecularDescriptorType: $This->{Type}; "</span> . <span class="i">$This</span><span class="i">->_StringifyDescriptorNamesAndValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> | |
182 169 | |
183 170 <span class="k">return</span> <span class="i">$TheString</span><span class="sc">;</span> | |
184 171 <span class="s">}</span> | |
185 172 | |
186 173 <span class="c"># Is it a RingsCountDescriptors object?</span> | |
187 <a name="_IsRingsCountDescriptors-"></a> 174 <span class="k">sub </span><span class="m">_IsRingsCountDescriptors</span> <span class="s">{</span> | |
188 175 <span class="k">my</span><span class="s">(</span><span class="i">$Object</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> | |
189 176 | |
190 177 <span class="k">return</span> <span class="s">(</span><span class="i">Scalar::Util::blessed</span><span class="s">(</span><span class="i">$Object</span><span class="s">)</span> && <span class="i">$Object</span><span class="i">->isa</span><span class="s">(</span><span class="i">$ClassName</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> | |
191 178 <span class="s">}</span> | |
192 179 | |
193 <a name="EOF-"></a></pre> | |
194 <p> </p> | |
195 <br /> | |
196 <center> | |
197 <img src="../../../images/h2o2.png"> | |
198 </center> | |
199 </body> | |
200 </html> |