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| author | deepakjadmin |
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| date | Wed, 20 Jan 2016 11:55:01 -0500 |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/mayachemtools/docs/modules/html/code/EStateValuesDescriptors.html Wed Jan 20 11:55:01 2016 -0500 @@ -0,0 +1,496 @@ +<html> +<head> +<title>MayaChemTools:Code:AtomicDescriptors::EStateValuesDescriptors.pm</title> +<meta http-equiv="content-type" content="text/html;charset=utf-8"> +<link rel="stylesheet" type="text/css" href="../../../css/MayaChemToolsCode.css"> +</head> +<body leftmargin="20" rightmargin="20" topmargin="10" bottommargin="10"> +<br/> +<center> +<a href="http://www.mayachemtools.org" title="MayaChemTools Home"><img src="../../../images/MayaChemToolsLogo.gif" border="0" alt="MayaChemTools"></a> +</center> +<br/> +<pre> +<a name="package-AtomicDescriptors::EStateValuesDescriptors-"></a> 1 <span class="k">package </span><span class="i">AtomicDescriptors::EStateValuesDescriptors</span><span class="sc">;</span> + 2 <span class="c">#</span> + 3 <span class="c"># $RCSfile: EStateValuesDescriptors.pm,v $</span> + 4 <span class="c"># $Date: 2015/02/28 20:47:49 $</span> + 5 <span class="c"># $Revision: 1.16 $</span> + 6 <span class="c">#</span> + 7 <span class="c"># Author: Manish Sud <msud@san.rr.com></span> + 8 <span class="c">#</span> + 9 <span class="c"># Copyright (C) 2015 Manish Sud. All rights reserved.</span> + 10 <span class="c">#</span> + 11 <span class="c"># This file is part of MayaChemTools.</span> + 12 <span class="c">#</span> + 13 <span class="c"># MayaChemTools is free software; you can redistribute it and/or modify it under</span> + 14 <span class="c"># the terms of the GNU Lesser General Public License as published by the Free</span> + 15 <span class="c"># Software Foundation; either version 3 of the License, or (at your option) any</span> + 16 <span class="c"># later version.</span> + 17 <span class="c">#</span> + 18 <span class="c"># MayaChemTools is distributed in the hope that it will be useful, but without</span> + 19 <span class="c"># any warranty; without even the implied warranty of merchantability of fitness</span> + 20 <span class="c"># for a particular purpose. See the GNU Lesser General Public License for more</span> + 21 <span class="c"># details.</span> + 22 <span class="c">#</span> + 23 <span class="c"># You should have received a copy of the GNU Lesser General Public License</span> + 24 <span class="c"># along with MayaChemTools; if not, see <http://www.gnu.org/licenses/> or</span> + 25 <span class="c"># write to the Free Software Foundation Inc., 59 Temple Place, Suite 330,</span> + 26 <span class="c"># Boston, MA, 02111-1307, USA.</span> + 27 <span class="c">#</span> + 28 + 29 <span class="k">use</span> <span class="w">strict</span><span class="sc">;</span> + 30 <span class="k">use</span> <span class="w">Carp</span><span class="sc">;</span> + 31 <span class="k">use</span> <span class="w">Exporter</span><span class="sc">;</span> + 32 <span class="k">use</span> <span class="w">Scalar::Util</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 33 <span class="k">use</span> <span class="w">Matrix</span><span class="sc">;</span> + 34 <span class="k">use</span> <span class="w">Constants</span><span class="sc">;</span> + 35 <span class="k">use</span> <span class="w">TextUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 36 <span class="k">use</span> <span class="w">MathUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 37 <span class="k">use</span> <span class="w">StatisticsUtil</span> <span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 38 <span class="k">use</span> <span class="w">Atom</span><span class="sc">;</span> + 39 <span class="k">use</span> <span class="w">Molecule</span><span class="sc">;</span> + 40 <span class="k">use</span> <span class="w">AtomicDescriptors::AtomicDescriptors</span><span class="sc">;</span> + 41 + 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> + 43 + 44 <span class="i">@ISA</span> = <span class="q">qw(AtomicDescriptors::AtomicDescriptors Exporter)</span><span class="sc">;</span> + 45 <span class="i">@EXPORT</span> = <span class="q">qw()</span><span class="sc">;</span> + 46 <span class="i">@EXPORT_OK</span> = <span class="q">qw()</span><span class="sc">;</span> + 47 + 48 <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> + 49 + 50 <span class="c"># Setup class variables...</span> + 51 <span class="k">my</span><span class="s">(</span><span class="i">$ClassName</span><span class="s">)</span><span class="sc">;</span> + 52 <span class="i">_InitializeClass</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 53 + 54 <span class="c"># Overload Perl functions...</span> + 55 <span class="k">use</span> <span class="w">overload</span> <span class="q">'""'</span> <span class="cm">=></span> <span class="q">'StringifyEStateValuesDescriptors'</span><span class="sc">;</span> + 56 + 57 <span class="c"># Class constructor...</span> +<a name="new-"></a> 58 <span class="k">sub </span><span class="m">new</span> <span class="s">{</span> + 59 <span class="k">my</span><span class="s">(</span><span class="i">$Class</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 60 + 61 <span class="c"># Initialize object...</span> + 62 <span class="k">my</span> <span class="i">$This</span> = <span class="i">$Class</span><span class="i">->SUPER::new</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 63 <span class="k">bless</span> <span class="i">$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> + 64 <span class="i">$This</span><span class="i">->_InitializeEStateValuesDescriptors</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 65 + 66 <span class="i">$This</span><span class="i">->_InitializeEStateValuesDescriptorsProperties</span><span class="s">(</span><span class="i">%NamesAndValues</span><span class="s">)</span><span class="sc">;</span> + 67 + 68 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> + 69 <span class="s">}</span> + 70 + 71 <span class="c"># Initialize class ...</span> +<a name="_InitializeClass-"></a> 72 <span class="k">sub </span><span class="m">_InitializeClass</span> <span class="s">{</span> + 73 <span class="c">#Class name...</span> + 74 <span class="i">$ClassName</span> = <span class="w">__PACKAGE__</span><span class="sc">;</span> + 75 <span class="s">}</span> + 76 + 77 + 78 <span class="c"># Initialize object data...</span> + 79 <span class="c">#</span> +<a name="_InitializeEStateValuesDescriptors-"></a> 80 <span class="k">sub </span><span class="m">_InitializeEStateValuesDescriptors</span> <span class="s">{</span> + 81 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 82 + 83 <span class="c"># Type of AtomicDescriptor...</span> + 84 <span class="i">$This</span>->{<span class="w">Type</span>} = <span class="q">'EStateValue'</span><span class="sc">;</span> + 85 + 86 <span class="c"># Intrinsic state values calculated for non-hydrogen atom...</span> + 87 <span class="c">#</span> + 88 <span class="i">%</span>{<span class="i">$This</span>->{<span class="w">IStateValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 89 + 90 <span class="c"># Calculatetion of E-state values for types for hydrogens is not supported...</span> + 91 <span class="i">$This</span>->{<span class="w">IgnoreHydrogens</span>} = <span class="n">1</span><span class="sc">;</span> + 92 + 93 <span class="c"># Perturbation to intrinsic state values of atoms corresponding to all non-hydrogen</span> + 94 <span class="c"># atom pairs...</span> + 95 <span class="c">#</span> + 96 <span class="i">%</span>{<span class="i">$This</span>->{<span class="w">DeltaIStateMatrix</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 97 + 98 <span class="c"># E-state values calculated for non-hydrogen atoms...</span> + 99 <span class="c">#</span> + 100 <span class="i">%</span>{<span class="i">$This</span>->{<span class="w">EStateValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 101 + 102 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> + 103 <span class="s">}</span> + 104 + 105 <span class="c"># Initialize object properties...</span> + 106 <span class="c">#</span> +<a name="_InitializeEStateValuesDescriptorsProperties-"></a> 107 <span class="k">sub </span><span class="m">_InitializeEStateValuesDescriptorsProperties</span> <span class="s">{</span> + 108 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">%NamesAndValues</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 109 + 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">$MethodName</span><span class="s">)</span><span class="sc">;</span> + 111 <span class="k">while</span> <span class="s">(</span><span class="s">(</span><span class="i">$Name</span><span class="cm">,</span> <span class="i">$Value</span><span class="s">)</span> = <span class="k">each</span> <span class="i">%NamesAndValues</span><span class="s">)</span> <span class="s">{</span> + 112 <span class="i">$MethodName</span> = <span class="q">"Set${Name}"</span><span class="sc">;</span> + 113 <span class="i">$This</span><span class="i">->$MethodName</span><span class="s">(</span><span class="i">$Value</span><span class="s">)</span><span class="sc">;</span> + 114 <span class="s">}</span> + 115 + 116 <span class="c"># Make sure molecule object was specified...</span> + 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> + 118 <span class="w">croak</span> <span class="q">"Error: ${ClassName}->New: Object can't be instantiated without specifying molecule..."</span><span class="sc">;</span> + 119 <span class="s">}</span> + 120 + 121 <span class="c"># Intialize atomic descriptor values...</span> + 122 <span class="i">$This</span><span class="i">->_InitializeDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 123 + 124 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> + 125 <span class="s">}</span> + 126 + 127 <span class="c"># Disable change of ignore hydrogens...</span> + 128 <span class="c">#</span> +<a name="SetIgnoreHydrogens-"></a> 129 <span class="k">sub </span><span class="m">SetIgnoreHydrogens</span> <span class="s">{</span> + 130 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="cm">,</span> <span class="i">$IgnoreHydrogens</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 131 + 132 <span class="w">carp</span> <span class="q">"Warning: ${ClassName}->SetIgnoreHydrogens: Ignore hydrogens value can't be changed: It's not supported..."</span><span class="sc">;</span> + 133 + 134 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> + 135 <span class="s">}</span> + 136 + 137 <span class="c"># Generate electrotopological state (E-state) values [ Ref 75-78 ] for all atoms</span> + 138 <span class="c"># in the molecule...</span> + 139 <span class="c">#</span> + 140 <span class="c"># Calculation of E-state values for non-hydrogen atoms:</span> + 141 <span class="c">#</span> + 142 <span class="c"># Let:</span> + 143 <span class="c">#</span> + 144 <span class="c"># N = Principal quantum number or period number corresponding to element symbol</span> + 145 <span class="c">#</span> + 146 <span class="c"># Sigma = Number of sigma electrons involves in bonds to hydrogen and non-hydrogen atoms</span> + 147 <span class="c"># attached to atom</span> + 148 <span class="c"># = Number of sigma bonds to hydrogen and non-hydrogen atoms attached to atom</span> + 149 <span class="c"># PI = Number of PI electrons involved in bonds to non-hydrogen atoms attached to atom</span> + 150 <span class="c"># = Number of PI bonds to non-hydrogen atoms attached to atom</span> + 151 <span class="c">#</span> + 152 <span class="c"># LP = Number of lone pair electrons on atom</span> + 153 <span class="c">#</span> + 154 <span class="c"># Zv = Number of electrons in valence shell of atom</span> + 155 <span class="c">#</span> + 156 <span class="c"># X = Number of non-hydrogen atom neighbors or heavy atoms attached to atom</span> + 157 <span class="c"># H = Number of implicit and explicit hydrogens for atom</span> + 158 <span class="c">#</span> + 159 <span class="c"># Delta = Number of sigma electrons involved to bonds to non-hydrogen atoms</span> + 160 <span class="c"># DeltaV = ValenceDelta = Number of valence shell electrons not involved in bonding to hydrogen atoms</span> + 161 <span class="c">#</span> + 162 <span class="c"># Ii = Intrinsic state value for atom i</span> + 163 <span class="c">#</span> + 164 <span class="c"># DeltaIi = Sum of perturbations to intrinsic state value Ii of atom i by all other atoms besides atom i</span> + 165 <span class="c">#</span> + 166 <span class="c"># DeltaIij = Perturbation to intrinsic state value Ii of atom i by atom j</span> + 167 <span class="c">#</span> + 168 <span class="c"># Dij = Graph/bond distance between atom i and j</span> + 169 <span class="c"># Rij = Dij + 1</span> + 170 <span class="c">#</span> + 171 <span class="c"># Si = E-state value for atom i</span> + 172 <span class="c">#</span> + 173 <span class="c">#</span> + 174 <span class="c"># Then:</span> + 175 <span class="c">#</span> + 176 <span class="c"># Delta = Sigma - H = X</span> + 177 <span class="c">#</span> + 178 <span class="c"># DeltaV = Zv - H</span> + 179 <span class="c"># = Sigma + PI + LP - H</span> + 180 <span class="c">#</span> + 181 <span class="c"># Ii = ( ( ( 2 / N ) ** 2 ) * DeltaV + 1 ) / Delta</span> + 182 <span class="c">#</span> + 183 <span class="c"># Si = Ii + DeltaIi</span> + 184 <span class="c">#</span> + 185 <span class="c"># DeltaIij = (Ii - Ij) / (Rij ** 2) for j not equal to i</span> + 186 <span class="c">#</span> + 187 <span class="c"># DeltaIji = - DeltaIij</span> + 188 <span class="c">#</span> + 189 <span class="c"># DeltaIi = SUM ( (Ii - Ij) / (Rij ** 2) ) for j = 1 to num of atoms skipping atom i</span> + 190 <span class="c">#</span> + 191 <span class="c"># Methodology:</span> + 192 <span class="c"># . Calculate intrinsic state values for atoms.</span> + 193 <span class="c"># . Generate a distance matrix.</span> + 194 <span class="c"># . Use distance matrix to calculate DeltaIij matrix with each row i containing</span> + 195 <span class="c"># DeltaIij values corresponding to perturbation to intrinsic state value of atom</span> + 196 <span class="c"># i by atom j.</span> + 197 <span class="c"># . Calculate E-state values using DeltaIij matrix.</span> + 198 <span class="c"># . Assign E-state values to atoms.</span> + 199 <span class="c">#</span> + 200 <span class="c"># Notes:</span> + 201 <span class="c"># . The current release of MayaChemTools doesn't support calculation of Hydrogen</span> + 202 <span class="c"># E-state values.</span> + 203 <span class="c">#</span> +<a name="GenerateDescriptors-"></a> 204 <span class="k">sub </span><span class="m">GenerateDescriptors</span> <span class="s">{</span> + 205 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 206 + 207 <span class="c"># Cache appropriate molecule data...</span> + 208 <span class="i">$This</span><span class="i">->_SetupMoleculeDataCache</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 209 + 210 <span class="c"># Generate distance matrix...</span> + 211 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_SetupDistanceMatrix</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> + 212 <span class="w">carp</span> <span class="q">"Warning: ${ClassName}->GenerateDescriptors: E-state values description generation didn't succeed: Couldn't generate a distance matrix..."</span><span class="sc">;</span> + 213 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> + 214 <span class="s">}</span> + 215 + 216 <span class="c"># Calculate EState values..</span> + 217 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_CalculateEStateValuesDescriptors</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> + 218 <span class="w">carp</span> <span class="q">"Warning: ${ClassName}->GenerateDescriptors: E-state values description generation didn't succeed: Couldn't calculate IState values for all atoms..."</span><span class="sc">;</span> + 219 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> + 220 <span class="s">}</span> + 221 + 222 <span class="c"># Set final descriptor values...</span> + 223 <span class="i">$This</span><span class="i">->_SetFinalValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 224 + 225 <span class="c"># Clear cached molecule data...</span> + 226 <span class="i">$This</span><span class="i">->_ClearMoleculeDataCache</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 227 + 228 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> + 229 <span class="s">}</span> + 230 + 231 <span class="c"># Calculate E-state values for non-hydrogen atoms...</span> + 232 <span class="c">#</span> +<a name="_CalculateEStateValuesDescriptors-"></a> 233 <span class="k">sub </span><span class="m">_CalculateEStateValuesDescriptors</span> <span class="s">{</span> + 234 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 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> + 236 + 237 <span class="i">%</span>{<span class="i">$This</span>->{<span class="w">EStateValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 238 + 239 <span class="c"># Calculate intrinsic state values for non-hydrogen atoms...</span> + 240 <span class="k">if</span> <span class="s">(</span>!<span class="i">$This</span><span class="i">->_CalculateIStateValues</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> + 241 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> + 242 <span class="s">}</span> + 243 + 244 <span class="c"># Calculate delta intrinsic state matrix for non-hydrogen atoms...</span> + 245 <span class="i">$This</span><span class="i">->_CalculateDeltaIStateMatrix</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 246 + 247 <span class="c"># Get DeltaIState matrix information...</span> + 248 <span class="i">$DeltaIStateMatrix</span> = <span class="i">$This</span>->{<span class="w">DeltaIStateMatrix</span>}<span class="sc">;</span> + 249 <span class="s">(</span><span class="i">$NumOfRows</span><span class="cm">,</span> <span class="i">$NumOfCols</span><span class="s">)</span> = <span class="i">$DeltaIStateMatrix</span><span class="i">->GetSize</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 250 + 251 <span class="c"># Calculate EState values...</span> + 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> + 253 <span class="i">$AtomID</span> = <span class="i">$This</span>->{<span class="w">AtomIndexToID</span>}{<span class="i">$RowIndex</span>}<span class="sc">;</span> + 254 <span class="k">if</span> <span class="s">(</span> !<span class="s">(</span><span class="k">exists</span><span class="s">(</span><span class="i">$This</span>->{<span class="w">IStateValues</span>}{<span class="i">$AtomID</span>}<span class="s">)</span><span class="s">)</span> <span class="s">)</span> <span class="s">{</span> + 255 <span class="k">next</span> <span class="j">ROWINDEX</span><span class="sc">;</span> + 256 <span class="s">}</span> + 257 <span class="i">$IStateValue</span> = <span class="i">$This</span>->{<span class="w">IStateValues</span>}{<span class="i">$AtomID</span>}<span class="sc">;</span> + 258 + 259 <span class="i">@DeltaIStateMatrixRowValues</span> = <span class="i">$DeltaIStateMatrix</span><span class="i">->GetRowValues</span><span class="s">(</span><span class="i">$RowIndex</span><span class="s">)</span><span class="sc">;</span> + 260 <span class="i">$DeltaIStateValue</span> = <span class="i">StatisticsUtil::Sum</span><span class="s">(</span>\<span class="i">@DeltaIStateMatrixRowValues</span><span class="s">)</span><span class="sc">;</span> + 261 + 262 <span class="i">$EStateValue</span> = <span class="i">$IStateValue</span> + <span class="i">$DeltaIStateValue</span><span class="sc">;</span> + 263 + 264 <span class="i">$This</span>->{<span class="w">EStateValues</span>}{<span class="i">$AtomID</span>} = <span class="i">$EStateValue</span><span class="sc">;</span> + 265 <span class="s">}</span> + 266 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> + 267 <span class="s">}</span> + 268 + 269 <span class="c"># Calculate intrinsic state values for non-hydrogen atoms...</span> + 270 <span class="c">#</span> +<a name="_CalculateIStateValues-"></a> 271 <span class="k">sub </span><span class="m">_CalculateIStateValues</span> <span class="s">{</span> + 272 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 273 <span class="k">my</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$AtomID</span><span class="s">)</span><span class="sc">;</span> + 274 + 275 <span class="i">%</span>{<span class="i">$This</span>->{<span class="w">IStateValues</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 276 + 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>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span> + 278 <span class="c"># Irrespective of IgoreHydrogens value, just ignore hydrogens...</span> + 279 <span class="k">if</span> <span class="s">(</span><span class="i">$Atom</span><span class="i">->IsHydrogen</span><span class="s">(</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> + 280 <span class="k">next</span> <span class="j">ATOM</span><span class="sc">;</span> + 281 <span class="s">}</span> + 282 <span class="i">$AtomID</span> = <span class="i">$Atom</span><span class="i">->GetID</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 283 <span class="i">$This</span>->{<span class="w">IStateValues</span>}{<span class="i">$AtomID</span>} = <span class="i">$This</span><span class="i">->_CalculateIStateValue</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span><span class="sc">;</span> + 284 <span class="k">if</span> <span class="s">(</span>!<span class="k">defined</span><span class="s">(</span><span class="i">$This</span>->{<span class="w">IStateValues</span>}{<span class="i">$AtomID</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> + 285 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> + 286 <span class="s">}</span> + 287 <span class="s">}</span> + 288 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> + 289 <span class="s">}</span> + 290 + 291 <span class="c"># Calculation intrinsic state value for non-hydrogen...</span> + 292 <span class="c">#</span> +<a name="_CalculateIStateValue-"></a> 293 <span class="k">sub </span><span class="m">_CalculateIStateValue</span> <span class="s">{</span> + 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> + 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> + 296 + 297 <span class="i">$PeriodNumber</span> = <span class="i">$Atom</span><span class="i">->GetPeriodNumber</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 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">$This</span><span class="i">->_GetDeltaValues</span><span class="s">(</span><span class="i">$Atom</span><span class="s">)</span><span class="sc">;</span> + 299 + 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">$Delta</span><span class="s">)</span> && <span class="k">defined</span><span class="s">(</span><span class="i">$PeriodNumber</span><span class="s">)</span> && <span class="k">defined</span><span class="s">(</span><span class="i">$DeltaV</span><span class="s">)</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> + 301 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> + 302 <span class="s">}</span> + 303 + 304 <span class="i">$IStateValue</span> = <span class="s">(</span><span class="i">$PeriodNumber</span> && <span class="i">$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">$Delta</span> <span class="co">:</span> <span class="n">0</span><span class="sc">;</span> + 305 + 306 <span class="k">return</span> <span class="i">$IStateValue</span><span class="sc">;</span> + 307 <span class="s">}</span> + 308 + 309 <span class="c"># Get Delta and DeltaV values for atom...</span> + 310 <span class="c">#</span> +<a name="_GetDeltaValues-"></a> 311 <span class="k">sub </span><span class="m">_GetDeltaValues</span> <span class="s">{</span> + 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> + 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> + 314 + 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> + 316 + 317 <span class="i">$ValenceElectrons</span> = <span class="i">$Atom</span><span class="i">->GetValenceElectrons</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 318 <span class="i">$NumOfHydrogens</span> = <span class="i">$Atom</span><span class="i">->GetAtomicInvariantValue</span><span class="s">(</span><span class="q">'H'</span><span class="s">)</span><span class="sc">;</span> + 319 + 320 <span class="i">$Delta</span> = <span class="i">$Atom</span><span class="i">->GetAtomicInvariantValue</span><span class="s">(</span><span class="q">'X'</span><span class="s">)</span><span class="sc">;</span> + 321 <span class="k">if</span> <span class="s">(</span><span class="k">defined</span><span class="s">(</span><span class="i">$ValenceElectrons</span><span class="s">)</span> && <span class="k">defined</span><span class="s">(</span><span class="i">$NumOfHydrogens</span><span class="s">)</span><span class="s">)</span> <span class="s">{</span> + 322 <span class="i">$DeltaV</span> = <span class="i">$ValenceElectrons</span> - <span class="i">$NumOfHydrogens</span><span class="sc">;</span> + 323 <span class="s">}</span> + 324 + 325 <span class="k">return</span> <span class="s">(</span><span class="i">$Delta</span><span class="cm">,</span> <span class="i">$DeltaV</span><span class="s">)</span><span class="sc">;</span> + 326 <span class="s">}</span> + 327 + 328 <span class="c"># Calculate DeltaIState matrix for atoms with each row i containing DeltaIij values</span> + 329 <span class="c"># corresponding atom atoms i and j.</span> + 330 <span class="c">#</span> + 331 <span class="c"># Notes:</span> + 332 <span class="c"># . Matrix elements corresponding to hydrogen atoms or unconnected</span> + 333 <span class="c"># are assigned zero value.</span> + 334 <span class="c">#</span> +<a name="_CalculateDeltaIStateMatrix-"></a> 335 <span class="k">sub </span><span class="m">_CalculateDeltaIStateMatrix</span> <span class="s">{</span> + 336 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 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> + 338 + 339 <span class="c"># Get distance matrix information...</span> + 340 <span class="i">$DistanceMatrix</span> = <span class="i">$This</span>->{<span class="w">DistanceMatrix</span>}<span class="sc">;</span> + 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">$DistanceMatrix</span><span class="i">->GetSize</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 342 + 343 <span class="c"># Initialize DeltaIState matrix...</span> + 344 <span class="i">$This</span>->{<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> + 345 <span class="i">$DeltaIStateMatrix</span> = <span class="i">$This</span>->{<span class="w">DeltaIStateMatrix</span>}<span class="sc">;</span> + 346 + 347 <span class="i">$SkipIndexCheck</span> = <span class="n">1</span><span class="sc">;</span> + 348 + 349 <span class="c"># Calculate DeltaIState matrix values...</span> + 350 <span class="j">ROWINDEX:</span> <span class="k">for</span> <span class="i">$RowIndex</span> <span class="s">(</span><span class="n">0</span> .. <span class="s">(</span><span class="i">$NumOfRows</span> - <span class="n">1</span><span class="s">)</span> <span class="s">)</span> <span class="s">{</span> + 351 <span class="i">$AtomID1</span> = <span class="i">$This</span>->{<span class="w">AtomIndexToID</span>}{<span class="i">$RowIndex</span>}<span class="sc">;</span> + 352 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span><span class="s">(</span><span class="i">$This</span>->{<span class="w">IStateValues</span>}{<span class="i">$AtomID1</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> + 353 <span class="k">next</span> <span class="j">ROWINDEX</span><span class="sc">;</span> + 354 <span class="s">}</span> + 355 <span class="i">$IStateValue1</span> = <span class="i">$This</span>->{<span class="w">IStateValues</span>}{<span class="i">$AtomID1</span>}<span class="sc">;</span> + 356 + 357 <span class="j">COLINDEX:</span> <span class="k">for</span> <span class="i">$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> + 358 <span class="i">$AtomID2</span> = <span class="i">$This</span>->{<span class="w">AtomIndexToID</span>}{<span class="i">$ColIndex</span>}<span class="sc">;</span> + 359 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span><span class="s">(</span><span class="i">$This</span>->{<span class="w">IStateValues</span>}{<span class="i">$AtomID2</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> + 360 <span class="k">next</span> <span class="j">COLINDEX</span><span class="sc">;</span> + 361 <span class="s">}</span> + 362 <span class="i">$IStateValue2</span> = <span class="i">$This</span>->{<span class="w">IStateValues</span>}{<span class="i">$AtomID2</span>}<span class="sc">;</span> + 363 + 364 <span class="c"># Make sure it's a connected atom...</span> + 365 <span class="i">$GraphDistance</span> = <span class="i">$DistanceMatrix</span><span class="i">->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">$SkipIndexCheck</span><span class="s">)</span><span class="sc">;</span> + 366 <span class="k">if</span> <span class="s">(</span><span class="i">$GraphDistance</span> >= <span class="w">BigNumber</span><span class="s">)</span> <span class="s">{</span> + 367 <span class="k">next</span> <span class="j">COLINDEX</span><span class="sc">;</span> + 368 <span class="s">}</span> + 369 + 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> + 371 <span class="i">$DeltaIState21</span> = -<span class="i">$DeltaIState12</span><span class="sc">;</span> + 372 + 373 <span class="c"># Set DeltaIState values...</span> + 374 <span class="i">$DeltaIStateMatrix</span><span class="i">->SetValue</span><span class="s">(</span><span class="i">$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">$SkipIndexCheck</span><span class="s">)</span><span class="sc">;</span> + 375 <span class="i">$DeltaIStateMatrix</span><span class="i">->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> + 376 <span class="s">}</span> + 377 <span class="s">}</span> + 378 <span class="s">}</span> + 379 + 380 <span class="c"># Setup distance matrix...</span> + 381 <span class="c">#</span> +<a name="_SetupDistanceMatrix-"></a> 382 <span class="k">sub </span><span class="m">_SetupDistanceMatrix</span> <span class="s">{</span> + 383 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 384 + 385 <span class="i">$This</span>->{<span class="w">DistanceMatrix</span>} = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="i">->GetDistanceMatrix</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 386 + 387 <span class="k">if</span> <span class="s">(</span>!<span class="k">defined</span><span class="s">(</span><span class="i">$This</span>->{<span class="w">DistanceMatrix</span>}<span class="s">)</span><span class="s">)</span> <span class="s">{</span> + 388 <span class="k">return</span> <span class="k">undef</span><span class="sc">;</span> + 389 <span class="s">}</span> + 390 + 391 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> + 392 <span class="s">}</span> + 393 + 394 <span class="c"># Setup final descriptor values...</span> + 395 <span class="c">#</span> +<a name="_SetFinalValues-"></a> 396 <span class="k">sub </span><span class="m">_SetFinalValues</span> <span class="s">{</span> + 397 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 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">$EStateValue</span><span class="s">)</span><span class="sc">;</span> + 399 + 400 <span class="j">ATOM:</span> <span class="k">for</span> <span class="i">$Atom</span> <span class="s">(</span><span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="s">)</span> <span class="s">{</span> + 401 <span class="i">$AtomID</span> = <span class="i">$Atom</span><span class="i">->GetID</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 402 <span class="k">if</span> <span class="s">(</span>!<span class="k">exists</span> <span class="i">$This</span>->{<span class="w">EStateValues</span>}{<span class="i">$AtomID</span>}<span class="s">)</span> <span class="s">{</span> + 403 <span class="k">next</span> <span class="j">ATOM</span><span class="sc">;</span> + 404 <span class="s">}</span> + 405 <span class="i">$EStateValue</span> = <span class="i">$This</span>->{<span class="w">EStateValues</span>}{<span class="i">$AtomID</span>}<span class="sc">;</span> + 406 <span class="i">$This</span><span class="i">->SetDescriptorValue</span><span class="s">(</span><span class="i">$Atom</span><span class="cm">,</span> <span class="i">$EStateValue</span><span class="s">)</span><span class="sc">;</span> + 407 <span class="s">}</span> + 408 + 409 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> + 410 <span class="s">}</span> + 411 + 412 <span class="c"># Cache appropriate molecule data...</span> + 413 <span class="c">#</span> +<a name="_SetupMoleculeDataCache-"></a> 414 <span class="k">sub </span><span class="m">_SetupMoleculeDataCache</span> <span class="s">{</span> + 415 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 416 + 417 <span class="c"># Get all atoms including hydrogens to correctly map atom indicies to atom IDs for</span> + 418 <span class="c"># usage of distance matrix.</span> + 419 <span class="c">#</span> + 420 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}} = <span class="i">$This</span><span class="i">->GetMolecule</span><span class="s">(</span><span class="s">)</span><span class="i">->GetAtoms</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 421 + 422 <span class="c"># Get all atom IDs...</span> + 423 <span class="k">my</span><span class="s">(</span><span class="i">@AtomIDs</span><span class="s">)</span><span class="sc">;</span> + 424 <span class="i">@AtomIDs</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 425 <span class="i">@AtomIDs</span> = <span class="k">map</span> <span class="s">{</span> <span class="i">$_</span><span class="i">->GetID</span><span class="s">(</span><span class="s">)</span> <span class="s">}</span> <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}}<span class="sc">;</span> + 426 + 427 <span class="c"># Set AtomIndex to AtomID hash...</span> + 428 <span class="i">%</span>{<span class="i">$This</span>->{<span class="w">AtomIndexToID</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 429 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">AtomIndexToID</span>}}{ <span class="s">(</span><span class="n">0</span> .. <span class="i">$#AtomIDs</span><span class="s">)</span> } = <span class="i">@AtomIDs</span><span class="sc">;</span> + 430 + 431 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> + 432 <span class="s">}</span> + 433 + 434 <span class="c"># Clear cached molecule data...</span> + 435 <span class="c">#</span> +<a name="_ClearMoleculeDataCache-"></a> 436 <span class="k">sub </span><span class="m">_ClearMoleculeDataCache</span> <span class="s">{</span> + 437 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 438 + 439 <span class="i">@</span>{<span class="i">$This</span>->{<span class="w">Atoms</span>}} = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 440 + 441 <span class="k">return</span> <span class="i">$This</span><span class="sc">;</span> + 442 <span class="s">}</span> + 443 + 444 <span class="c"># Return a string containg data for EStateValuesDescriptors object...</span> + 445 <span class="c">#</span> +<a name="StringifyEStateValuesDescriptors-"></a> 446 <span class="k">sub </span><span class="m">StringifyEStateValuesDescriptors</span> <span class="s">{</span> + 447 <span class="k">my</span><span class="s">(</span><span class="i">$This</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 448 <span class="k">my</span><span class="s">(</span><span class="i">$EStateValuesDescriptorsString</span><span class="s">)</span><span class="sc">;</span> + 449 + 450 <span class="c"># Type of AtomicValues...</span> + 451 <span class="i">$EStateValuesDescriptorsString</span> = <span class="q">"AtomicDescriptorType: $This->{Type}; IgnoreHydrogens: "</span> . <span class="s">(</span><span class="i">$This</span>->{<span class="w">IgnoreHydrogens</span>} ? <span class="q">"Yes"</span> <span class="co">:</span> <span class="q">"No"</span><span class="s">)</span><span class="sc">;</span> + 452 + 453 <span class="c"># Setup atomic descriptor information...</span> + 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> + 455 + 456 <span class="i">@DescriptorValuesInfo</span> = <span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 457 <span class="i">%DescriptorValues</span> = <span class="i">$This</span><span class="i">->GetDescriptorValues</span><span class="s">(</span><span class="s">)</span><span class="sc">;</span> + 458 + 459 <span class="k">for</span> <span class="i">$AtomID</span> <span class="s">(</span><span class="k">sort</span> <span class="s">{</span> <span class="i">$a</span> <=> <span class="i">$b</span> <span class="s">}</span> <span class="k">keys</span> <span class="i">%DescriptorValues</span><span class="s">)</span> <span class="s">{</span> + 460 <span class="i">$DescriptorValue</span> = <span class="i">$DescriptorValues</span>{<span class="i">$AtomID</span>}<span class="sc">;</span> + 461 <span class="i">$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$/i</span><span class="s">)</span> ? <span class="q">'None'</span> <span class="co">:</span> <span class="i">MathUtil::round</span><span class="s">(</span><span class="i">$DescriptorValue</span><span class="cm">,</span> <span class="n">3</span><span class="s">)</span> + <span class="n">0</span><span class="sc">;</span> + 462 <span class="k">push</span> <span class="i">@DescriptorValuesInfo</span><span class="cm">,</span> <span class="q">"$AtomID:$DescriptorValue"</span><span class="sc">;</span> + 463 <span class="s">}</span> + 464 <span class="i">$EStateValuesDescriptorsString</span> .= <span class="q">"; AtomIDs:EStateValuesDescriptors: <"</span> . <span class="i">TextUtil::JoinWords</span><span class="s">(</span>\<span class="i">@DescriptorValuesInfo</span><span class="cm">,</span> <span class="q">", "</span><span class="cm">,</span> <span class="n">0</span><span class="s">)</span> . <span class="q">">"</span><span class="sc">;</span> + 465 + 466 <span class="k">return</span> <span class="i">$EStateValuesDescriptorsString</span><span class="sc">;</span> + 467 <span class="s">}</span> + 468 + 469 <span class="c"># Is it a EStateValuesDescriptors object?</span> +<a name="_IsEStateValuesDescriptors-"></a> 470 <span class="k">sub </span><span class="m">_IsEStateValuesDescriptors</span> <span class="s">{</span> + 471 <span class="k">my</span><span class="s">(</span><span class="i">$Object</span><span class="s">)</span> = <span class="i">@_</span><span class="sc">;</span> + 472 + 473 <span class="k">return</span> <span class="s">(</span><span class="i">Scalar::Util::blessed</span><span class="s">(</span><span class="i">$Object</span><span class="s">)</span> && <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> + 474 <span class="s">}</span> + 475 +<a name="EOF-"></a></pre> +<p> </p> +<br /> +<center> +<img src="../../../images/h2o2.png"> +</center> +</body> +</html>