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14 <a name="package-AtomicDescriptors::EStateValuesDescriptors-"></a> 1 <span class="k">package </span><span class="i">AtomicDescriptors::EStateValuesDescriptors</span><span class="sc">;</span>
15 2 <span class="c">#</span>
16 3 <span class="c"># $RCSfile: EStateValuesDescriptors.pm,v $</span>
17 4 <span class="c"># $Date: 2015/02/28 20:47:49 $</span>
18 5 <span class="c"># $Revision: 1.16 $</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">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">Matrix</span><span class="sc">;</span>
47 34 <span class="k">use</span> <span class="w">Constants</span><span class="sc">;</span>
48 35 <span class="k">use</span> <span class="w">TextUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
49 36 <span class="k">use</span> <span class="w">MathUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
50 37 <span class="k">use</span> <span class="w">StatisticsUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
51 38 <span class="k">use</span> <span class="w">Atom</span><span class="sc">;</span>
52 39 <span class="k">use</span> <span class="w">Molecule</span><span class="sc">;</span>
53 40 <span class="k">use</span> <span class="w">AtomicDescriptors::AtomicDescriptors</span><span class="sc">;</span>
54 41
55 42 <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>
56 43
57 44 <span class="i">@ISA</span> = <span class="q">qw(AtomicDescriptors::AtomicDescriptors Exporter)</span><span class="sc">;</span>
58 45 <span class="i">@EXPORT</span> = <span class="q">qw()</span><span class="sc">;</span>
59 46 <span class="i">@EXPORT_OK</span> = <span class="q">qw()</span><span class="sc">;</span>
60 47
61 48 <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>
62 49
63 50 <span class="c"># Setup class variables...</span>
64 51 <span class="k">my</span><span class="s">(</span><span class="i">$ClassName</span><span class="s">)</span><span class="sc">;</span>
65 52 <span class="i">_InitializeClass</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
66 53
67 54 <span class="c"># Overload Perl functions...</span>
68 55 <span class="k">use</span> <span class="w">overload</span> <span class="q">&#39;&quot;&quot;&#39;</span> <span class="cm">=&gt;</span> <span class="q">&#39;StringifyEStateValuesDescriptors&#39;</span><span class="sc">;</span>
69 56
70 57 <span class="c"># Class constructor...</span>
71 <a name="new-"></a> 58 <span class="k">sub </span><span class="m">new</span> <span class="s">{</span>
72 59 <span class="k">my</span><span class="s">(</span><span class="i">$Class</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
73 60
74 61 <span class="c"># Initialize object...</span>
75 62 <span class="k">my</span> <span class="i">$This</span> = <span class="i">$Class</span><span class="i">-&gt;SUPER::new</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
76 63 <span class="k">bless</span> <span class="i">$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>
77 64 <span class="i">$This</span><span class="i">-&gt;_InitializeEStateValuesDescriptors</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
78 65
79 66 <span class="i">$This</span><span class="i">-&gt;_InitializeEStateValuesDescriptorsProperties</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span>
80 67
81 68 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
82 69 <span class="s">}</span>
83 70
84 71 <span class="c"># Initialize class ...</span>
85 <a name="_InitializeClass-"></a> 72 <span class="k">sub </span><span class="m">_InitializeClass</span> <span class="s">{</span>
86 73 <span class="c">#Class name...</span>
87 74 <span class="i">$ClassName</span> = <span class="w">__PACKAGE__</span><span class="sc">;</span>
88 75 <span class="s">}</span>
89 76
90 77
91 78 <span class="c"># Initialize object data...</span>
92 79 <span class="c">#</span>
93 <a name="_InitializeEStateValuesDescriptors-"></a> 80 <span class="k">sub </span><span class="m">_InitializeEStateValuesDescriptors</span> <span class="s">{</span>
94 81 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
95 82
96 83 <span class="c"># Type of AtomicDescriptor...</span>
97 84 <span class="i">$This</span>-&gt;{<span class="w">Type</span>} = <span class="q">&#39;EStateValue&#39;</span><span class="sc">;</span>
98 85
99 86 <span class="c"># Intrinsic state values calculated for non-hydrogen atom...</span>
100 87 <span class="c">#</span>
101 88 <span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">IStateValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
102 89
103 90 <span class="c"># Calculatetion of E-state values for types for hydrogens is not supported...</span>
104 91 <span class="i">$This</span>-&gt;{<span class="w">IgnoreHydrogens</span>} = <span class="n">1</span><span class="sc">;</span>
105 92
106 93 <span class="c"># Perturbation to intrinsic state values of atoms corresponding to all non-hydrogen</span>
107 94 <span class="c"># atom pairs...</span>
108 95 <span class="c">#</span>
109 96 <span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">DeltaIStateMatrix</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
110 97
111 98 <span class="c"># E-state values calculated for non-hydrogen atoms...</span>
112 99 <span class="c">#</span>
113 100 <span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">EStateValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
114 101
115 102 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
116 103 <span class="s">}</span>
117 104
118 105 <span class="c"># Initialize object properties...</span>
119 106 <span class="c">#</span>
120 <a name="_InitializeEStateValuesDescriptorsProperties-"></a> 107 <span class="k">sub </span><span class="m">_InitializeEStateValuesDescriptorsProperties</span> <span class="s">{</span>
121 108 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
122 109
123 110 <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">$MethodName</span><span class="s">)</span><span class="sc">;</span>
124 111 <span class="k">while</span> <span class="s">(</span><span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span> = <span class="k">each</span> <span class="i">%NamesAndValues</span><span class="s">)</span> <span class="s">{</span>
125 112 <span class="i">$MethodName</span> = <span class="q">&quot;Set${Name}&quot;</span><span class="sc">;</span>
126 113 <span class="i">$This</span><span class="i">-&gt;$MethodName</span><span class="s">(</span><span class="i">$Value</span><span class="s">)</span><span class="sc">;</span>
127 114 <span class="s">}</span>
128 115
129 116 <span class="c"># Make sure molecule object was specified...</span>
130 117 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$NamesAndValues</span>{<span class="w">Molecule</span>}<span class="s">)</span> <span class="s">{</span>
131 118 <span class="w">croak</span> <span class="q">&quot;Error: ${ClassName}-&gt;New: Object can&#39;t be instantiated without specifying molecule...&quot;</span><span class="sc">;</span>
132 119 <span class="s">}</span>
133 120
134 121 <span class="c"># Intialize atomic descriptor values...</span>
135 122 <span class="i">$This</span><span class="i">-&gt;_InitializeDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
136 123
137 124 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
138 125 <span class="s">}</span>
139 126
140 127 <span class="c"># Disable change of ignore hydrogens...</span>
141 128 <span class="c">#</span>
142 <a name="SetIgnoreHydrogens-"></a> 129 <span class="k">sub </span><span class="m">SetIgnoreHydrogens</span> <span class="s">{</span>
143 130 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$IgnoreHydrogens</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
144 131
145 132 <span class="w">carp</span> <span class="q">&quot;Warning: ${ClassName}-&gt;SetIgnoreHydrogens: Ignore hydrogens value can&#39;t be changed: It&#39;s not supported...&quot;</span><span class="sc">;</span>
146 133
147 134 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
148 135 <span class="s">}</span>
149 136
150 137 <span class="c"># Generate electrotopological state (E-state) values [ Ref 75-78 ] for all atoms</span>
151 138 <span class="c"># in the molecule...</span>
152 139 <span class="c">#</span>
153 140 <span class="c"># Calculation of E-state values for non-hydrogen atoms:</span>
154 141 <span class="c">#</span>
155 142 <span class="c"># Let:</span>
156 143 <span class="c">#</span>
157 144 <span class="c"># N = Principal quantum number or period number corresponding to element symbol</span>
158 145 <span class="c">#</span>
159 146 <span class="c"># Sigma = Number of sigma electrons involves in bonds to hydrogen and non-hydrogen atoms</span>
160 147 <span class="c"># attached to atom</span>
161 148 <span class="c"># = Number of sigma bonds to hydrogen and non-hydrogen atoms attached to atom</span>
162 149 <span class="c"># PI = Number of PI electrons involved in bonds to non-hydrogen atoms attached to atom</span>
163 150 <span class="c"># = Number of PI bonds to non-hydrogen atoms attached to atom</span>
164 151 <span class="c">#</span>
165 152 <span class="c"># LP = Number of lone pair electrons on atom</span>
166 153 <span class="c">#</span>
167 154 <span class="c"># Zv = Number of electrons in valence shell of atom</span>
168 155 <span class="c">#</span>
169 156 <span class="c"># X = Number of non-hydrogen atom neighbors or heavy atoms attached to atom</span>
170 157 <span class="c"># H = Number of implicit and explicit hydrogens for atom</span>
171 158 <span class="c">#</span>
172 159 <span class="c"># Delta = Number of sigma electrons involved to bonds to non-hydrogen atoms</span>
173 160 <span class="c"># DeltaV = ValenceDelta = Number of valence shell electrons not involved in bonding to hydrogen atoms</span>
174 161 <span class="c">#</span>
175 162 <span class="c"># Ii = Intrinsic state value for atom i</span>
176 163 <span class="c">#</span>
177 164 <span class="c"># DeltaIi = Sum of perturbations to intrinsic state value Ii of atom i by all other atoms besides atom i</span>
178 165 <span class="c">#</span>
179 166 <span class="c"># DeltaIij = Perturbation to intrinsic state value Ii of atom i by atom j</span>
180 167 <span class="c">#</span>
181 168 <span class="c"># Dij = Graph/bond distance between atom i and j</span>
182 169 <span class="c"># Rij = Dij + 1</span>
183 170 <span class="c">#</span>
184 171 <span class="c"># Si = E-state value for atom i</span>
185 172 <span class="c">#</span>
186 173 <span class="c">#</span>
187 174 <span class="c"># Then:</span>
188 175 <span class="c">#</span>
189 176 <span class="c"># Delta = Sigma - H = X</span>
190 177 <span class="c">#</span>
191 178 <span class="c"># DeltaV = Zv - H</span>
192 179 <span class="c"># = Sigma + PI + LP - H</span>
193 180 <span class="c">#</span>
194 181 <span class="c"># Ii = ( ( ( 2 / N ) ** 2 ) * DeltaV + 1 ) / Delta</span>
195 182 <span class="c">#</span>
196 183 <span class="c"># Si = Ii + DeltaIi</span>
197 184 <span class="c">#</span>
198 185 <span class="c"># DeltaIij = (Ii - Ij) / (Rij ** 2) for j not equal to i</span>
199 186 <span class="c">#</span>
200 187 <span class="c"># DeltaIji = - DeltaIij</span>
201 188 <span class="c">#</span>
202 189 <span class="c"># DeltaIi = SUM ( (Ii - Ij) / (Rij ** 2) ) for j = 1 to num of atoms skipping atom i</span>
203 190 <span class="c">#</span>
204 191 <span class="c"># Methodology:</span>
205 192 <span class="c"># . Calculate intrinsic state values for atoms.</span>
206 193 <span class="c"># . Generate a distance matrix.</span>
207 194 <span class="c"># . Use distance matrix to calculate DeltaIij matrix with each row i containing</span>
208 195 <span class="c"># DeltaIij values corresponding to perturbation to intrinsic state value of atom</span>
209 196 <span class="c"># i by atom j.</span>
210 197 <span class="c"># . Calculate E-state values using DeltaIij matrix.</span>
211 198 <span class="c"># . Assign E-state values to atoms.</span>
212 199 <span class="c">#</span>
213 200 <span class="c"># Notes:</span>
214 201 <span class="c"># . The current release of MayaChemTools doesn&#39;t support calculation of Hydrogen</span>
215 202 <span class="c"># E-state values.</span>
216 203 <span class="c">#</span>
217 <a name="GenerateDescriptors-"></a> 204 <span class="k">sub </span><span class="m">GenerateDescriptors</span> <span class="s">{</span>
218 205 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
219 206
220 207 <span class="c"># Cache appropriate molecule data...</span>
221 208 <span class="i">$This</span><span class="i">-&gt;_SetupMoleculeDataCache</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
222 209
223 210 <span class="c"># Generate distance matrix...</span>
224 211 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">-&gt;_SetupDistanceMatrix</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
225 212 <span class="w">carp</span> <span class="q">&quot;Warning: ${ClassName}-&gt;GenerateDescriptors: E-state values description generation didn&#39;t succeed: Couldn&#39;t generate a distance matrix...&quot;</span><span class="sc">;</span>
226 213 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
227 214 <span class="s">}</span>
228 215
229 216 <span class="c"># Calculate EState values..</span>
230 217 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">-&gt;_CalculateEStateValuesDescriptors</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
231 218 <span class="w">carp</span> <span class="q">&quot;Warning: ${ClassName}-&gt;GenerateDescriptors: E-state values description generation didn&#39;t succeed: Couldn&#39;t calculate IState values for all atoms...&quot;</span><span class="sc">;</span>
232 219 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
233 220 <span class="s">}</span>
234 221
235 222 <span class="c"># Set final descriptor values...</span>
236 223 <span class="i">$This</span><span class="i">-&gt;_SetFinalValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
237 224
238 225 <span class="c"># Clear cached molecule data...</span>
239 226 <span class="i">$This</span><span class="i">-&gt;_ClearMoleculeDataCache</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
240 227
241 228 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
242 229 <span class="s">}</span>
243 230
244 231 <span class="c"># Calculate E-state values for non-hydrogen atoms...</span>
245 232 <span class="c">#</span>
246 <a name="_CalculateEStateValuesDescriptors-"></a> 233 <span class="k">sub </span><span class="m">_CalculateEStateValuesDescriptors</span> <span class="s">{</span>
247 234 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
248 235 <span class="k">my</span><span class="s">(</span><span class="i">$DeltaIStateMatrix</span><span class="cm">,</span> <span class="i">$NumOfRows</span><span class="cm">,</span> <span class="i">$NumOfCols</span><span class="cm">,</span> <span class="i">$RowIndex</span><span class="cm">,</span> <span class="i">$AtomID</span><span class="cm">,</span> <span class="i">$EStateValue</span><span class="cm">,</span> <span class="i">$IStateValue</span><span class="cm">,</span> <span class="i">$DeltaIStateValue</span><span class="cm">,</span> <span class="i">@DeltaIStateMatrixRowValues</span><span class="s">)</span><span class="sc">;</span>
249 236
250 237 <span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">EStateValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
251 238
252 239 <span class="c"># Calculate intrinsic state values for non-hydrogen atoms...</span>
253 240 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">-&gt;_CalculateIStateValues</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
254 241 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
255 242 <span class="s">}</span>
256 243
257 244 <span class="c"># Calculate delta intrinsic state matrix for non-hydrogen atoms...</span>
258 245 <span class="i">$This</span><span class="i">-&gt;_CalculateDeltaIStateMatrix</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
259 246
260 247 <span class="c"># Get DeltaIState matrix information...</span>
261 248 <span class="i">$DeltaIStateMatrix</span> = <span class="i">$This</span>-&gt;{<span class="w">DeltaIStateMatrix</span>}<span class="sc">;</span>
262 249 <span class="s">(</span><span class="i">$NumOfRows</span><span class="cm">,</span> <span class="i">$NumOfCols</span><span class="s">)</span> = <span class="i">$DeltaIStateMatrix</span><span class="i">-&gt;GetSize</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
263 250
264 251 <span class="c"># Calculate EState values...</span>
265 252 <span class="j">ROWINDEX:</span> <span class="k">for</span> <span class="i">$RowIndex</span> <span class="s">(</span><span class="n">0</span> .. <span class="s">(</span><span class="i">$NumOfRows</span> - <span class="n">1</span><span class="s">)</span> <span class="s">)</span> <span class="s">{</span>
266 253 <span class="i">$AtomID</span> = <span class="i">$This</span>-&gt;{<span class="w">AtomIndexToID</span>}{<span class="i">$RowIndex</span>}<span class="sc">;</span>
267 254 <span class="k">if</span> <span class="s">(</span> !<span class="s">(</span><span class="k">exists</span><span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">IStateValues</span>}{<span class="i">$AtomID</span>}<span class="s">)</span><span class="s">)</span> <span class="s">)</span> <span class="s">{</span>
268 255 <span class="k">next</span> <span class="j">ROWINDEX</span><span class="sc">;</span>
269 256 <span class="s">}</span>
270 257 <span class="i">$IStateValue</span> = <span class="i">$This</span>-&gt;{<span class="w">IStateValues</span>}{<span class="i">$AtomID</span>}<span class="sc">;</span>
271 258
272 259 <span class="i">@DeltaIStateMatrixRowValues</span> = <span class="i">$DeltaIStateMatrix</span><span class="i">-&gt;GetRowValues</span><span class="s">(</span><span class="i">$RowIndex</span><span class="s">)</span><span class="sc">;</span>
273 260 <span class="i">$DeltaIStateValue</span> = <span class="i">StatisticsUtil::Sum</span><span class="s">(</span>\<span class="i">@DeltaIStateMatrixRowValues</span><span class="s">)</span><span class="sc">;</span>
274 261
275 262 <span class="i">$EStateValue</span> = <span class="i">$IStateValue</span> + <span class="i">$DeltaIStateValue</span><span class="sc">;</span>
276 263
277 264 <span class="i">$This</span>-&gt;{<span class="w">EStateValues</span>}{<span class="i">$AtomID</span>} = <span class="i">$EStateValue</span><span class="sc">;</span>
278 265 <span class="s">}</span>
279 266 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
280 267 <span class="s">}</span>
281 268
282 269 <span class="c"># Calculate intrinsic state values for non-hydrogen atoms...</span>
283 270 <span class="c">#</span>
284 <a name="_CalculateIStateValues-"></a> 271 <span class="k">sub </span><span class="m">_CalculateIStateValues</span> <span class="s">{</span>
285 272 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
286 273 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$AtomID</span><span class="s">)</span><span class="sc">;</span>
287 274
288 275 <span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">IStateValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
289 276
290 277 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
291 278 <span class="c"># Irrespective of IgoreHydrogens value, just ignore hydrogens...</span>
292 279 <span class="k">if</span> <span class="s">(</span><span class="i">$Atom</span><span class="i">-&gt;IsHydrogen</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
293 280 <span class="k">next</span> <span class="j">ATOM</span><span class="sc">;</span>
294 281 <span class="s">}</span>
295 282 <span class="i">$AtomID</span> = <span class="i">$Atom</span><span class="i">-&gt;GetID</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
296 283 <span class="i">$This</span>-&gt;{<span class="w">IStateValues</span>}{<span class="i">$AtomID</span>} = <span class="i">$This</span><span class="i">-&gt;_CalculateIStateValue</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span><span class="sc">;</span>
297 284 <span class="k">if</span> <span class="s">(</span>!<span class="k">defined</span><span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">IStateValues</span>}{<span class="i">$AtomID</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
298 285 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
299 286 <span class="s">}</span>
300 287 <span class="s">}</span>
301 288 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
302 289 <span class="s">}</span>
303 290
304 291 <span class="c"># Calculation intrinsic state value for non-hydrogen...</span>
305 292 <span class="c">#</span>
306 <a name="_CalculateIStateValue-"></a> 293 <span class="k">sub </span><span class="m">_CalculateIStateValue</span> <span class="s">{</span>
307 294 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Atom</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
308 295 <span class="k">my</span><span class="s">(</span><span class="i">$IStateValue</span><span class="cm">,</span> <span class="i">$Delta</span><span class="cm">,</span> <span class="i">$DeltaV</span><span class="cm">,</span> <span class="i">$PeriodNumber</span><span class="s">)</span><span class="sc">;</span>
309 296
310 297 <span class="i">$PeriodNumber</span> = <span class="i">$Atom</span><span class="i">-&gt;GetPeriodNumber</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
311 298 <span class="s">(</span><span class="i">$Delta</span><span class="cm">,</span> <span class="i">$DeltaV</span><span class="s">)</span> = <span class="i">$This</span><span class="i">-&gt;_GetDeltaValues</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span><span class="sc">;</span>
312 299
313 300 <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">$Delta</span><span class="s">)</span> &amp;&amp; <span class="k">defined</span><span class="s">(</span><span class="i">$PeriodNumber</span><span class="s">)</span> &amp;&amp; <span class="k">defined</span><span class="s">(</span><span class="i">$DeltaV</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
314 301 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
315 302 <span class="s">}</span>
316 303
317 304 <span class="i">$IStateValue</span> = <span class="s">(</span><span class="i">$PeriodNumber</span> &amp;&amp; <span class="i">$Delta</span><span class="s">)</span> ? <span class="s">(</span><span class="s">(</span><span class="s">(</span><span class="n">2</span>/<span class="i">$PeriodNumber</span><span class="s">)</span>**<span class="n">2</span><span class="s">)</span>*<span class="i">$DeltaV</span> + <span class="n">1</span><span class="s">)</span>/<span class="i">$Delta</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span>
318 305
319 306 <span class="k">return</span> <span class="i">$IStateValue</span><span class="sc">;</span>
320 307 <span class="s">}</span>
321 308
322 309 <span class="c"># Get Delta and DeltaV values for atom...</span>
323 310 <span class="c">#</span>
324 <a name="_GetDeltaValues-"></a> 311 <span class="k">sub </span><span class="m">_GetDeltaValues</span> <span class="s">{</span>
325 312 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$Atom</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
326 313 <span class="k">my</span><span class="s">(</span><span class="i">$Delta</span><span class="cm">,</span> <span class="i">$DeltaV</span><span class="cm">,</span> <span class="i">$ValenceElectrons</span><span class="cm">,</span> <span class="i">$NumOfHydrogens</span><span class="s">)</span><span class="sc">;</span>
327 314
328 315 <span class="s">(</span><span class="i">$Delta</span><span class="cm">,</span> <span class="i">$DeltaV</span><span class="s">)</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>
329 316
330 317 <span class="i">$ValenceElectrons</span> = <span class="i">$Atom</span><span class="i">-&gt;GetValenceElectrons</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
331 318 <span class="i">$NumOfHydrogens</span> = <span class="i">$Atom</span><span class="i">-&gt;GetAtomicInvariantValue</span><span class="s">(</span><span class="q">&#39;H&#39;</span><span class="s">)</span><span class="sc">;</span>
332 319
333 320 <span class="i">$Delta</span> = <span class="i">$Atom</span><span class="i">-&gt;GetAtomicInvariantValue</span><span class="s">(</span><span class="q">&#39;X&#39;</span><span class="s">)</span><span class="sc">;</span>
334 321 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$ValenceElectrons</span><span class="s">)</span> &amp;&amp; <span class="k">defined</span><span class="s">(</span><span class="i">$NumOfHydrogens</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span>
335 322 <span class="i">$DeltaV</span> = <span class="i">$ValenceElectrons</span> - <span class="i">$NumOfHydrogens</span><span class="sc">;</span>
336 323 <span class="s">}</span>
337 324
338 325 <span class="k">return</span> <span class="s">(</span><span class="i">$Delta</span><span class="cm">,</span> <span class="i">$DeltaV</span><span class="s">)</span><span class="sc">;</span>
339 326 <span class="s">}</span>
340 327
341 328 <span class="c"># Calculate DeltaIState matrix for atoms with each row i containing DeltaIij values</span>
342 329 <span class="c"># corresponding atom atoms i and j.</span>
343 330 <span class="c">#</span>
344 331 <span class="c"># Notes:</span>
345 332 <span class="c"># . Matrix elements corresponding to hydrogen atoms or unconnected</span>
346 333 <span class="c"># are assigned zero value.</span>
347 334 <span class="c">#</span>
348 <a name="_CalculateDeltaIStateMatrix-"></a> 335 <span class="k">sub </span><span class="m">_CalculateDeltaIStateMatrix</span> <span class="s">{</span>
349 336 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
350 337 <span class="k">my</span><span class="s">(</span><span class="i">$DistanceMatrix</span><span class="cm">,</span> <span class="i">$NumOfRows</span><span class="cm">,</span> <span class="i">$NumOfCols</span><span class="cm">,</span> <span class="i">$RowIndex</span><span class="cm">,</span> <span class="i">$ColIndex</span><span class="cm">,</span> <span class="i">$AtomID1</span><span class="cm">,</span> <span class="i">$AtomID2</span><span class="cm">,</span> <span class="i">$DeltaIStateMatrix</span><span class="cm">,</span> <span class="i">$IStateValue1</span><span class="cm">,</span> <span class="i">$IStateValue2</span><span class="cm">,</span> <span class="i">$GraphDistance</span><span class="cm">,</span> <span class="i">$DeltaIState12</span><span class="cm">,</span> <span class="i">$DeltaIState21</span><span class="cm">,</span> <span class="i">$SkipIndexCheck</span><span class="s">)</span><span class="sc">;</span>
351 338
352 339 <span class="c"># Get distance matrix information...</span>
353 340 <span class="i">$DistanceMatrix</span> = <span class="i">$This</span>-&gt;{<span class="w">DistanceMatrix</span>}<span class="sc">;</span>
354 341 <span class="s">(</span><span class="i">$NumOfRows</span><span class="cm">,</span> <span class="i">$NumOfCols</span><span class="s">)</span> = <span class="i">$DistanceMatrix</span><span class="i">-&gt;GetSize</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
355 342
356 343 <span class="c"># Initialize DeltaIState matrix...</span>
357 344 <span class="i">$This</span>-&gt;{<span class="w">DeltaIStateMatrix</span>} = <span class="i">new</span> <span class="i">Matrix</span><span class="s">(</span><span class="i">$NumOfRows</span><span class="cm">,</span> <span class="i">$NumOfCols</span><span class="s">)</span><span class="sc">;</span>
358 345 <span class="i">$DeltaIStateMatrix</span> = <span class="i">$This</span>-&gt;{<span class="w">DeltaIStateMatrix</span>}<span class="sc">;</span>
359 346
360 347 <span class="i">$SkipIndexCheck</span> = <span class="n">1</span><span class="sc">;</span>
361 348
362 349 <span class="c"># Calculate DeltaIState matrix values...</span>
363 350 <span class="j">ROWINDEX:</span> <span class="k">for</span> <span class="i">$RowIndex</span> <span class="s">(</span><span class="n">0</span> .. <span class="s">(</span><span class="i">$NumOfRows</span> - <span class="n">1</span><span class="s">)</span> <span class="s">)</span> <span class="s">{</span>
364 351 <span class="i">$AtomID1</span> = <span class="i">$This</span>-&gt;{<span class="w">AtomIndexToID</span>}{<span class="i">$RowIndex</span>}<span class="sc">;</span>
365 352 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span><span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">IStateValues</span>}{<span class="i">$AtomID1</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
366 353 <span class="k">next</span> <span class="j">ROWINDEX</span><span class="sc">;</span>
367 354 <span class="s">}</span>
368 355 <span class="i">$IStateValue1</span> = <span class="i">$This</span>-&gt;{<span class="w">IStateValues</span>}{<span class="i">$AtomID1</span>}<span class="sc">;</span>
369 356
370 357 <span class="j">COLINDEX:</span> <span class="k">for</span> <span class="i">$ColIndex</span> <span class="s">(</span><span class="s">(</span><span class="i">$RowIndex</span> + <span class="n">1</span><span class="s">)</span> .. <span class="s">(</span><span class="i">$NumOfCols</span> - <span class="n">1</span><span class="s">)</span> <span class="s">)</span> <span class="s">{</span>
371 358 <span class="i">$AtomID2</span> = <span class="i">$This</span>-&gt;{<span class="w">AtomIndexToID</span>}{<span class="i">$ColIndex</span>}<span class="sc">;</span>
372 359 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span><span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">IStateValues</span>}{<span class="i">$AtomID2</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
373 360 <span class="k">next</span> <span class="j">COLINDEX</span><span class="sc">;</span>
374 361 <span class="s">}</span>
375 362 <span class="i">$IStateValue2</span> = <span class="i">$This</span>-&gt;{<span class="w">IStateValues</span>}{<span class="i">$AtomID2</span>}<span class="sc">;</span>
376 363
377 364 <span class="c"># Make sure it&#39;s a connected atom...</span>
378 365 <span class="i">$GraphDistance</span> = <span class="i">$DistanceMatrix</span><span class="i">-&gt;GetValue</span><span class="s">(</span><span class="i">$RowIndex</span><span class="cm">,</span> <span class="i">$ColIndex</span><span class="cm">,</span> <span class="i">$SkipIndexCheck</span><span class="s">)</span><span class="sc">;</span>
379 366 <span class="k">if</span> <span class="s">(</span><span class="i">$GraphDistance</span> &gt;= <span class="w">BigNumber</span><span class="s">)</span> <span class="s">{</span>
380 367 <span class="k">next</span> <span class="j">COLINDEX</span><span class="sc">;</span>
381 368 <span class="s">}</span>
382 369
383 370 <span class="i">$DeltaIState12</span> = <span class="s">(</span><span class="i">$IStateValue1</span> - <span class="i">$IStateValue2</span><span class="s">)</span>/<span class="s">(</span><span class="s">(</span><span class="i">$GraphDistance</span> + <span class="n">1</span><span class="s">)</span>**<span class="n">2</span><span class="s">)</span><span class="sc">;</span>
384 371 <span class="i">$DeltaIState21</span> = -<span class="i">$DeltaIState12</span><span class="sc">;</span>
385 372
386 373 <span class="c"># Set DeltaIState values...</span>
387 374 <span class="i">$DeltaIStateMatrix</span><span class="i">-&gt;SetValue</span><span class="s">(</span><span class="i">$RowIndex</span><span class="cm">,</span> <span class="i">$ColIndex</span><span class="cm">,</span> <span class="i">$DeltaIState12</span><span class="cm">,</span> <span class="i">$SkipIndexCheck</span><span class="s">)</span><span class="sc">;</span>
388 375 <span class="i">$DeltaIStateMatrix</span><span class="i">-&gt;SetValue</span><span class="s">(</span><span class="i">$ColIndex</span><span class="cm">,</span> <span class="i">$RowIndex</span><span class="cm">,</span> <span class="i">$DeltaIState21</span><span class="cm">,</span> <span class="i">$SkipIndexCheck</span><span class="s">)</span><span class="sc">;</span>
389 376 <span class="s">}</span>
390 377 <span class="s">}</span>
391 378 <span class="s">}</span>
392 379
393 380 <span class="c"># Setup distance matrix...</span>
394 381 <span class="c">#</span>
395 <a name="_SetupDistanceMatrix-"></a> 382 <span class="k">sub </span><span class="m">_SetupDistanceMatrix</span> <span class="s">{</span>
396 383 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
397 384
398 385 <span class="i">$This</span>-&gt;{<span class="w">DistanceMatrix</span>} = <span class="i">$This</span><span class="i">-&gt;GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="i">-&gt;GetDistanceMatrix</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
399 386
400 387 <span class="k">if</span> <span class="s">(</span>!<span class="k">defined</span><span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">DistanceMatrix</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span>
401 388 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span>
402 389 <span class="s">}</span>
403 390
404 391 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
405 392 <span class="s">}</span>
406 393
407 394 <span class="c"># Setup final descriptor values...</span>
408 395 <span class="c">#</span>
409 <a name="_SetFinalValues-"></a> 396 <span class="k">sub </span><span class="m">_SetFinalValues</span> <span class="s">{</span>
410 397 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
411 398 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$AtomID</span><span class="cm">,</span> <span class="i">$EStateValue</span><span class="s">)</span><span class="sc">;</span>
412 399
413 400 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span>
414 401 <span class="i">$AtomID</span> = <span class="i">$Atom</span><span class="i">-&gt;GetID</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
415 402 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$This</span>-&gt;{<span class="w">EStateValues</span>}{<span class="i">$AtomID</span>}<span class="s">)</span> <span class="s">{</span>
416 403 <span class="k">next</span> <span class="j">ATOM</span><span class="sc">;</span>
417 404 <span class="s">}</span>
418 405 <span class="i">$EStateValue</span> = <span class="i">$This</span>-&gt;{<span class="w">EStateValues</span>}{<span class="i">$AtomID</span>}<span class="sc">;</span>
419 406 <span class="i">$This</span><span class="i">-&gt;SetDescriptorValue</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$EStateValue</span><span class="s">)</span><span class="sc">;</span>
420 407 <span class="s">}</span>
421 408
422 409 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
423 410 <span class="s">}</span>
424 411
425 412 <span class="c"># Cache appropriate molecule data...</span>
426 413 <span class="c">#</span>
427 <a name="_SetupMoleculeDataCache-"></a> 414 <span class="k">sub </span><span class="m">_SetupMoleculeDataCache</span> <span class="s">{</span>
428 415 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
429 416
430 417 <span class="c"># Get all atoms including hydrogens to correctly map atom indicies to atom IDs for</span>
431 418 <span class="c"># usage of distance matrix.</span>
432 419 <span class="c">#</span>
433 420 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">Atoms</span>}} = <span class="i">$This</span><span class="i">-&gt;GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="i">-&gt;GetAtoms</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
434 421
435 422 <span class="c"># Get all atom IDs...</span>
436 423 <span class="k">my</span><span class="s">(</span><span class="i">@AtomIDs</span><span class="s">)</span><span class="sc">;</span>
437 424 <span class="i">@AtomIDs</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
438 425 <span class="i">@AtomIDs</span> = <span class="k">map</span> <span class="s">{</span> <span class="i">$_</span><span class="i">-&gt;GetID</span><span class="s">(</span><span class="s">)</span> <span class="s">}</span> <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">Atoms</span>}}<span class="sc">;</span>
439 426
440 427 <span class="c"># Set AtomIndex to AtomID hash...</span>
441 428 <span class="i">%</span>{<span class="i">$This</span>-&gt;{<span class="w">AtomIndexToID</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
442 429 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">AtomIndexToID</span>}}{ <span class="s">(</span><span class="n">0</span> .. <span class="i">$#AtomIDs</span><span class="s">)</span> } = <span class="i">@AtomIDs</span><span class="sc">;</span>
443 430
444 431 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
445 432 <span class="s">}</span>
446 433
447 434 <span class="c"># Clear cached molecule data...</span>
448 435 <span class="c">#</span>
449 <a name="_ClearMoleculeDataCache-"></a> 436 <span class="k">sub </span><span class="m">_ClearMoleculeDataCache</span> <span class="s">{</span>
450 437 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
451 438
452 439 <span class="i">@</span>{<span class="i">$This</span>-&gt;{<span class="w">Atoms</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
453 440
454 441 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span>
455 442 <span class="s">}</span>
456 443
457 444 <span class="c"># Return a string containg data for EStateValuesDescriptors object...</span>
458 445 <span class="c">#</span>
459 <a name="StringifyEStateValuesDescriptors-"></a> 446 <span class="k">sub </span><span class="m">StringifyEStateValuesDescriptors</span> <span class="s">{</span>
460 447 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
461 448 <span class="k">my</span><span class="s">(</span><span class="i">$EStateValuesDescriptorsString</span><span class="s">)</span><span class="sc">;</span>
462 449
463 450 <span class="c"># Type of AtomicValues...</span>
464 451 <span class="i">$EStateValuesDescriptorsString</span> = <span class="q">&quot;AtomicDescriptorType: $This-&gt;{Type}; IgnoreHydrogens: &quot;</span> . <span class="s">(</span><span class="i">$This</span>-&gt;{<span class="w">IgnoreHydrogens</span>} ? <span class="q">&quot;Yes&quot;</span> <span class="co">:</span> <span class="q">&quot;No&quot;</span><span class="s">)</span><span class="sc">;</span>
465 452
466 453 <span class="c"># Setup atomic descriptor information...</span>
467 454 <span class="k">my</span><span class="s">(</span><span class="i">$AtomID</span><span class="cm">,</span> <span class="i">$DescriptorValue</span><span class="cm">,</span> <span class="i">@DescriptorValuesInfo</span><span class="cm">,</span> <span class="i">%DescriptorValues</span><span class="s">)</span><span class="sc">;</span>
468 455
469 456 <span class="i">@DescriptorValuesInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span>
470 457 <span class="i">%DescriptorValues</span> = <span class="i">$This</span><span class="i">-&gt;GetDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span>
471 458
472 459 <span class="k">for</span> <span class="i">$AtomID</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span> <span class="i">$a</span> &lt;=&gt; <span class="i">$b</span> <span class="s">}</span> <span class="k">keys</span> <span class="i">%DescriptorValues</span><span class="s">)</span> <span class="s">{</span>
473 460 <span class="i">$DescriptorValue</span> = <span class="i">$DescriptorValues</span>{<span class="i">$AtomID</span>}<span class="sc">;</span>
474 461 <span class="i">$DescriptorValue</span> = <span class="s">(</span><span class="i">TextUtil::IsEmpty</span><span class="s">(</span><span class="i">$DescriptorValue</span><span class="s">)</span> || <span class="i">$DescriptorValue</span> =~ <span class="q">/^None$/i</span><span class="s">)</span> ? <span class="q">&#39;None&#39;</span> <span class="co">:</span> <span class="i">MathUtil::round</span><span class="s">(</span><span class="i">$DescriptorValue</span><span class="cm">,</span> <span class="n">3</span><span class="s">)</span> + <span class="n">0</span><span class="sc">;</span>
475 462 <span class="k">push</span> <span class="i">@DescriptorValuesInfo</span><span class="cm">,</span> <span class="q">&quot;$AtomID:$DescriptorValue&quot;</span><span class="sc">;</span>
476 463 <span class="s">}</span>
477 464 <span class="i">$EStateValuesDescriptorsString</span> .= <span class="q">&quot;; AtomIDs:EStateValuesDescriptors: &lt;&quot;</span> . <span class="i">TextUtil::JoinWords</span><span class="s">(</span>\<span class="i">@DescriptorValuesInfo</span><span class="cm">,</span> <span class="q">&quot;, &quot;</span><span class="cm">,</span> <span class="n">0</span><span class="s">)</span> . <span class="q">&quot;&gt;&quot;</span><span class="sc">;</span>
478 465
479 466 <span class="k">return</span> <span class="i">$EStateValuesDescriptorsString</span><span class="sc">;</span>
480 467 <span class="s">}</span>
481 468
482 469 <span class="c"># Is it a EStateValuesDescriptors object?</span>
483 <a name="_IsEStateValuesDescriptors-"></a> 470 <span class="k">sub </span><span class="m">_IsEStateValuesDescriptors</span> <span class="s">{</span>
484 471 <span class="k">my</span><span class="s">(</span><span class="i">$Object</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span>
485 472
486 473 <span class="k">return</span> <span class="s">(</span><span class="i">Scalar::Util::blessed</span><span class="s">(</span><span class="i">$Object</span><span class="s">)</span> &amp;&amp; <span class="i">$Object</span><span class="i">-&gt;isa</span><span class="s">(</span><span class="i">$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>
487 474 <span class="s">}</span>
488 475
489 <a name="EOF-"></a></pre>
490 <p>&nbsp;</p>
491 <br />
492 <center>
493 <img src="../../../images/h2o2.png">
494 </center>
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