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<a href="parsmart_8h.shtml">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">/**********************************************************************</span>
<a name="l00002"></a>00002 <span class="comment">parsmart.h - Daylight SMARTS parser.</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">Copyright (C) 1998-2001 by OpenEye Scientific Software, Inc.</span>
<a name="l00005"></a>00005 <span class="comment">Some portions Copyright (C) 2001-2005 by Geoffrey R. Hutchison</span>
<a name="l00006"></a>00006 <span class="comment"></span>
<a name="l00007"></a>00007 <span class="comment">This file is part of the Open Babel project.</span>
<a name="l00008"></a>00008 <span class="comment">For more information, see <http://openbabel.org/></span>
<a name="l00009"></a>00009 <span class="comment"></span>
<a name="l00010"></a>00010 <span class="comment">This program is free software; you can redistribute it and/or modify</span>
<a name="l00011"></a>00011 <span class="comment">it under the terms of the GNU General Public License as published by</span>
<a name="l00012"></a>00012 <span class="comment">the Free Software Foundation version 2 of the License.</span>
<a name="l00013"></a>00013 <span class="comment"></span>
<a name="l00014"></a>00014 <span class="comment">This program is distributed in the hope that it will be useful,</span>
<a name="l00015"></a>00015 <span class="comment">but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00016"></a>00016 <span class="comment">MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00017"></a>00017 <span class="comment">GNU General Public License for more details.</span>
<a name="l00018"></a>00018 <span class="comment">***********************************************************************/</span>
<a name="l00019"></a>00019
<a name="l00020"></a>00020 <span class="preprocessor">#ifndef OB_PARSMART_H</span>
<a name="l00021"></a>00021 <span class="preprocessor"></span><span class="preprocessor">#define OB_PARSMART_H</span>
<a name="l00022"></a>00022 <span class="preprocessor"></span>
<a name="l00023"></a>00023 <span class="preprocessor">#include <string></span>
<a name="l00024"></a>00024 <span class="preprocessor">#include <vector></span>
<a name="l00025"></a>00025
<a name="l00026"></a>00026 <span class="preprocessor">#include <openbabel/babelconfig.h></span>
<a name="l00027"></a>00027 <span class="preprocessor">#include <<a class="code" href="mol_8h.shtml" title="Handle molecules. Declarations of OBMol, OBAtom, OBBond, OBResidue. (the main header for Open Babel)...">openbabel/mol.h</a>></span>
<a name="l00028"></a>00028
<a name="l00029"></a>00029 <span class="comment">/*==========================*/</span>
<a name="l00030"></a>00030 <span class="comment">/* SMARTS Data Structures */</span>
<a name="l00031"></a>00031 <span class="comment">/*==========================*/</span>
<a name="l00032"></a>00032
<a name="l00033"></a>00033 <span class="keyword">namespace </span>OpenBabel
<a name="l00034"></a>00034 {
<a name="l00035"></a>00035
<a name="l00036"></a>00036 <span class="comment">// mark this so that SWIG will not attempt to wrap for scripting languages</span>
<a name="l00037"></a>00037
<a name="l00038"></a>00038 <span class="preprocessor">#ifndef SWIG</span>
<a name="l00039"></a>00039 <span class="preprocessor"></span>
<a name="l00042"></a><a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml">00042</a> <span class="keyword">typedef</span> <span class="keyword">union </span><a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml" title="An internal (SMARTS parser) atomic expression.">_AtomExpr</a> {
<a name="l00043"></a><a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#ac765329451135abec74c45e1897abf26">00043</a> <span class="keywordtype">int</span> <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#ac765329451135abec74c45e1897abf26">type</a>;
<a name="l00044"></a>00044 <span class="keyword">struct</span>
<a name="l00045"></a>00045 {
<a name="l00046"></a>00046 <span class="keywordtype">int</span> <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#ac765329451135abec74c45e1897abf26">type</a>;
<a name="l00047"></a><a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#a4a8f6c91eefb9c6bf448592aac44153d">00047</a> <span class="keywordtype">int</span> <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#a4a8f6c91eefb9c6bf448592aac44153d">prop</a>;
<a name="l00048"></a><a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#ac4f474c82e82cbb89ca7c36dd52be0ed">00048</a> <span class="keywordtype">int</span> <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#ac4f474c82e82cbb89ca7c36dd52be0ed">value</a>;
<a name="l00049"></a>00049 }
<a name="l00050"></a>00050 <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#add9b1387523fd7ca8a99e43de1a6ebd9">leaf</a>;
<a name="l00051"></a>00051 <span class="keyword">struct</span>
<a name="l00052"></a>00052 {
<a name="l00053"></a>00053 <span class="keywordtype">int</span> <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#ac765329451135abec74c45e1897abf26">type</a>;
<a name="l00054"></a><a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#af94d20e7c35dc6021db672bddc719e59">00054</a> <span class="keywordtype">void</span> *<a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#af94d20e7c35dc6021db672bddc719e59">recur</a>;
<a name="l00055"></a>00055 }
<a name="l00056"></a>00056 <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#af94d20e7c35dc6021db672bddc719e59">recur</a>;
<a name="l00057"></a>00057 <span class="keyword">struct</span>
<a name="l00058"></a>00058 {
<a name="l00059"></a>00059 <span class="keywordtype">int</span> <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#ac765329451135abec74c45e1897abf26">type</a>;
<a name="l00060"></a><a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#afbc749edb3aa435b2dfe658c401dd8dd">00060</a> <span class="keyword">union </span><a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml" title="An internal (SMARTS parser) atomic expression.">_AtomExpr</a> *<a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#afbc749edb3aa435b2dfe658c401dd8dd">arg</a>;
<a name="l00061"></a>00061 }
<a name="l00062"></a>00062 <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#a59ea3d363e8bd7376d61752e3b8d302d">mon</a>;
<a name="l00063"></a>00063 <span class="keyword">struct</span>
<a name="l00064"></a>00064 {
<a name="l00065"></a>00065 <span class="keywordtype">int</span> <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#ac765329451135abec74c45e1897abf26">type</a>;
<a name="l00066"></a><a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#ae14ee7287ec01247b373819da1466f2e">00066</a> <span class="keyword">union </span><a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml" title="An internal (SMARTS parser) atomic expression.">_AtomExpr</a> *<a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#ae14ee7287ec01247b373819da1466f2e">lft</a>;
<a name="l00067"></a><a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#a3ac29da5e05a062a121b17962c0962a4">00067</a> <span class="keyword">union </span><a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml" title="An internal (SMARTS parser) atomic expression.">_AtomExpr</a> *<a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#a3ac29da5e05a062a121b17962c0962a4">rgt</a>;
<a name="l00068"></a>00068 }
<a name="l00069"></a>00069 <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml#a0265adfe793b0eec6c950ec832fa6a60">bin</a>;
<a name="l00070"></a>00070 } <a class="code" href="namespaceOpenBabel.shtml#a8df92ddf377e8839e49c4c1d4a617f1e">AtomExpr</a>;
<a name="l00071"></a>00071
<a name="l00072"></a><a class="code" href="parsmart_8h.shtml#a74d47383c9cfa0ef28949fb1986816a8">00072</a> <span class="preprocessor">#define BE_LEAF 0x01</span>
<a name="l00073"></a><a class="code" href="parsmart_8h.shtml#a34c569404f51ae189843754917ff9566">00073</a> <span class="preprocessor"></span><span class="preprocessor">#define BE_ANDHI 0x02</span>
<a name="l00074"></a><a class="code" href="parsmart_8h.shtml#ad9cf53fd85f0ff1adbeefa1ebf31e53a">00074</a> <span class="preprocessor"></span><span class="preprocessor">#define BE_ANDLO 0x03</span>
<a name="l00075"></a><a class="code" href="parsmart_8h.shtml#afebc5b82d4a4ed2e6f9a34760afd6c81">00075</a> <span class="preprocessor"></span><span class="preprocessor">#define BE_NOT 0x04</span>
<a name="l00076"></a><a class="code" href="parsmart_8h.shtml#a23a693dfa98162af1b47b7ec57cb29aa">00076</a> <span class="preprocessor"></span><span class="preprocessor">#define BE_OR 0x05</span>
<a name="l00077"></a>00077 <span class="preprocessor"></span>
<a name="l00078"></a><a class="code" href="parsmart_8h.shtml#a924b5d1cddecc6da237d9938b34e4444">00078</a> <span class="preprocessor">#define BL_CONST 0x01</span>
<a name="l00079"></a><a class="code" href="parsmart_8h.shtml#acbec3a551709136d446fc96d3d75c854">00079</a> <span class="preprocessor"></span><span class="preprocessor">#define BL_TYPE 0x02</span>
<a name="l00080"></a>00080 <span class="preprocessor"></span>
<a name="l00081"></a><a class="code" href="parsmart_8h.shtml#a16da642308fcb7853a3c54bb15c8a810">00081</a> <span class="preprocessor">#define BT_SINGLE 0x01</span>
<a name="l00082"></a><a class="code" href="parsmart_8h.shtml#ae1a8803bbea5087269936304977a3692">00082</a> <span class="preprocessor"></span><span class="preprocessor">#define BT_DOUBLE 0x02</span>
<a name="l00083"></a><a class="code" href="parsmart_8h.shtml#ad51b9bc6e1cbf9b1bfa6d31b79ba88eb">00083</a> <span class="preprocessor"></span><span class="preprocessor">#define BT_TRIPLE 0x03</span>
<a name="l00084"></a><a class="code" href="parsmart_8h.shtml#a7f375920d8ccfb55e22b1f31215f39f9">00084</a> <span class="preprocessor"></span><span class="preprocessor">#define BT_AROM 0x04</span>
<a name="l00085"></a><a class="code" href="parsmart_8h.shtml#a0cbea531ed2900ee3c01d49b98458ff3">00085</a> <span class="preprocessor"></span><span class="preprocessor">#define BT_UP 0x05</span>
<a name="l00086"></a><a class="code" href="parsmart_8h.shtml#a8ab1dd7cd9fe847c7d4b99e32eef36ff">00086</a> <span class="preprocessor"></span><span class="preprocessor">#define BT_DOWN 0x06</span>
<a name="l00087"></a><a class="code" href="parsmart_8h.shtml#a3b969f6f2c329f48453407609915794e">00087</a> <span class="preprocessor"></span><span class="preprocessor">#define BT_UPUNSPEC 0x07</span>
<a name="l00088"></a><a class="code" href="parsmart_8h.shtml#a45cc69db42ded19b63bfa88279e57263">00088</a> <span class="preprocessor"></span><span class="preprocessor">#define BT_DOWNUNSPEC 0x08</span>
<a name="l00089"></a><a class="code" href="parsmart_8h.shtml#ada98bf03140e666c10ef0b43ffe16c98">00089</a> <span class="preprocessor"></span><span class="preprocessor">#define BT_RING 0x09</span>
<a name="l00090"></a><a class="code" href="parsmart_8h.shtml#a9b56409d42320567572c78afc3b352c7">00090</a> <span class="preprocessor"></span><span class="preprocessor">#define BT_QUAD 0x0A //quadruple bond $</span>
<a name="l00091"></a>00091 <span class="preprocessor"></span>
<a name="l00094"></a><a class="code" href="unionOpenBabel_1_1__BondExpr.shtml">00094</a> <span class="keyword">typedef</span> <span class="keyword">union </span><a class="code" href="unionOpenBabel_1_1__BondExpr.shtml" title="An internal (SMARTS parser) bond expression.">_BondExpr</a> {
<a name="l00095"></a><a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#ac765329451135abec74c45e1897abf26">00095</a> <span class="keywordtype">int</span> <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#ac765329451135abec74c45e1897abf26">type</a>;
<a name="l00096"></a>00096 <span class="keyword">struct</span>
<a name="l00097"></a>00097 {
<a name="l00098"></a>00098 <span class="keywordtype">int</span> <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#ac765329451135abec74c45e1897abf26">type</a>;
<a name="l00099"></a><a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#a4a8f6c91eefb9c6bf448592aac44153d">00099</a> <span class="keywordtype">int</span> <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#a4a8f6c91eefb9c6bf448592aac44153d">prop</a>;
<a name="l00100"></a><a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#ac4f474c82e82cbb89ca7c36dd52be0ed">00100</a> <span class="keywordtype">int</span> <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#ac4f474c82e82cbb89ca7c36dd52be0ed">value</a>;
<a name="l00101"></a>00101 }
<a name="l00102"></a>00102 <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#a4a0d624c9057273e648793dddb94373e">leaf</a>;
<a name="l00103"></a>00103 <span class="keyword">struct</span>
<a name="l00104"></a>00104 {
<a name="l00105"></a>00105 <span class="keywordtype">int</span> <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#ac765329451135abec74c45e1897abf26">type</a>;
<a name="l00106"></a><a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#ae83b8626d4f03cc85eb9cd454d01dfeb">00106</a> <span class="keyword">union </span><a class="code" href="unionOpenBabel_1_1__BondExpr.shtml" title="An internal (SMARTS parser) bond expression.">_BondExpr</a> *<a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#ae83b8626d4f03cc85eb9cd454d01dfeb">arg</a>;
<a name="l00107"></a>00107 }
<a name="l00108"></a>00108 <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#a6357983f075e558206585d863e6cc3cf">mon</a>;
<a name="l00109"></a>00109 <span class="keyword">struct</span>
<a name="l00110"></a>00110 {
<a name="l00111"></a>00111 <span class="keywordtype">int</span> <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#ac765329451135abec74c45e1897abf26">type</a>;
<a name="l00112"></a><a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#acc869ddf951fb816bc6971baf892a666">00112</a> <span class="keyword">union </span><a class="code" href="unionOpenBabel_1_1__BondExpr.shtml" title="An internal (SMARTS parser) bond expression.">_BondExpr</a> *<a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#acc869ddf951fb816bc6971baf892a666">lft</a>;
<a name="l00113"></a><a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#a92d143f4a18107be5ba1889660041341">00113</a> <span class="keyword">union </span><a class="code" href="unionOpenBabel_1_1__BondExpr.shtml" title="An internal (SMARTS parser) bond expression.">_BondExpr</a> *<a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#a92d143f4a18107be5ba1889660041341">rgt</a>;
<a name="l00114"></a>00114 }
<a name="l00115"></a>00115 <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml#a43e8776e29b2251326c76a5f42193eeb">bin</a>;
<a name="l00116"></a>00116 } <a class="code" href="namespaceOpenBabel.shtml#ac7bd9a9f7066eb36f2cfa568d180cb80">BondExpr</a>;
<a name="l00117"></a>00117
<a name="l00120"></a><a class="code" href="structOpenBabel_1_1BondSpec.shtml">00120</a> <span class="keyword">typedef</span> <span class="keyword">struct</span>
<a name="l00121"></a>00121 {
<a name="l00122"></a><a class="code" href="structOpenBabel_1_1BondSpec.shtml#a88bcbd740c73c2bdcce39f48af6405b6">00122</a> <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml" title="An internal (SMARTS parser) bond expression.">BondExpr</a> *<a class="code" href="structOpenBabel_1_1BondSpec.shtml#a88bcbd740c73c2bdcce39f48af6405b6">expr</a>;
<a name="l00123"></a><a class="code" href="structOpenBabel_1_1BondSpec.shtml#aaa998788ffdfc338ed9bc652ca3d2534">00123</a> <span class="keywordtype">int</span> <a class="code" href="structOpenBabel_1_1BondSpec.shtml#aaa998788ffdfc338ed9bc652ca3d2534">src</a>,dst;
<a name="l00124"></a><a class="code" href="structOpenBabel_1_1BondSpec.shtml#a8ef53b5e857e12c63baf40bbf78595c5">00124</a> <span class="keywordtype">int</span> <a class="code" href="structOpenBabel_1_1BondSpec.shtml#a8ef53b5e857e12c63baf40bbf78595c5">visit</a>;
<a name="l00125"></a><a class="code" href="structOpenBabel_1_1BondSpec.shtml#a4406f5d19bad5748e3eb1c5e4a1cddb4">00125</a> <span class="keywordtype">bool</span> <a class="code" href="structOpenBabel_1_1BondSpec.shtml#a4406f5d19bad5748e3eb1c5e4a1cddb4">grow</a>;
<a name="l00126"></a>00126 }
<a name="l00127"></a>00127 <a class="code" href="structOpenBabel_1_1BondSpec.shtml" title="An internal (SMARTS parser) bond specification.">BondSpec</a>;
<a name="l00128"></a>00128
<a name="l00131"></a><a class="code" href="structOpenBabel_1_1AtomSpec.shtml">00131</a> <span class="keyword">typedef</span> <span class="keyword">struct</span>
<a name="l00132"></a>00132 {
<a name="l00133"></a><a class="code" href="structOpenBabel_1_1AtomSpec.shtml#a1269526f9f29728992306e8e649b3540">00133</a> <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml" title="An internal (SMARTS parser) atomic expression.">AtomExpr</a> *<a class="code" href="structOpenBabel_1_1AtomSpec.shtml#a1269526f9f29728992306e8e649b3540">expr</a>;
<a name="l00134"></a><a class="code" href="structOpenBabel_1_1AtomSpec.shtml#a8ef53b5e857e12c63baf40bbf78595c5">00134</a> <span class="keywordtype">int</span> <a class="code" href="structOpenBabel_1_1AtomSpec.shtml#a8ef53b5e857e12c63baf40bbf78595c5">visit</a>;
<a name="l00135"></a><a class="code" href="structOpenBabel_1_1AtomSpec.shtml#a54e2f07c0624c79d98700aff96030e81">00135</a> <span class="keywordtype">int</span> <a class="code" href="structOpenBabel_1_1AtomSpec.shtml#a54e2f07c0624c79d98700aff96030e81">part</a>;
<a name="l00136"></a><a class="code" href="structOpenBabel_1_1AtomSpec.shtml#ac33192e42f79427d5d5dd48f3ae51327">00136</a> <span class="keywordtype">int</span> <a class="code" href="structOpenBabel_1_1AtomSpec.shtml#ac33192e42f79427d5d5dd48f3ae51327">chiral_flag</a>;
<a name="l00137"></a><a class="code" href="structOpenBabel_1_1AtomSpec.shtml#a8354c3fd354f51bceee89a4772d3d520">00137</a> <span class="keywordtype">int</span> <a class="code" href="structOpenBabel_1_1AtomSpec.shtml#a8354c3fd354f51bceee89a4772d3d520">vb</a>;
<a name="l00138"></a>00138 }
<a name="l00139"></a>00139 <a class="code" href="structOpenBabel_1_1AtomSpec.shtml" title="An internal (SMARTS parser) atom specification.">AtomSpec</a>;
<a name="l00140"></a>00140
<a name="l00143"></a><a class="code" href="structOpenBabel_1_1Pattern.shtml">00143</a> <span class="keyword">typedef</span> <span class="keyword">struct</span>
<a name="l00144"></a>00144 {
<a name="l00145"></a><a class="code" href="structOpenBabel_1_1Pattern.shtml#a960ddd1f182adce68ce96b532be2119e">00145</a> <span class="keywordtype">int</span> aalloc,<a class="code" href="structOpenBabel_1_1Pattern.shtml#a960ddd1f182adce68ce96b532be2119e">acount</a>;
<a name="l00146"></a><a class="code" href="structOpenBabel_1_1Pattern.shtml#a1279b4e5cdc209e79aeac8393187d8fb">00146</a> <span class="keywordtype">int</span> balloc,<a class="code" href="structOpenBabel_1_1Pattern.shtml#a1279b4e5cdc209e79aeac8393187d8fb">bcount</a>;
<a name="l00147"></a><a class="code" href="structOpenBabel_1_1Pattern.shtml#a489239383a443901c5ddf88d1965c43f">00147</a> <span class="keywordtype">bool</span> <a class="code" href="structOpenBabel_1_1Pattern.shtml#a489239383a443901c5ddf88d1965c43f">ischiral</a>;
<a name="l00148"></a><a class="code" href="structOpenBabel_1_1Pattern.shtml#acc47701840e9e597e8743f9d2f7f9666">00148</a> <a class="code" href="structOpenBabel_1_1AtomSpec.shtml" title="An internal (SMARTS parser) atom specification.">AtomSpec</a> *<a class="code" href="structOpenBabel_1_1Pattern.shtml#acc47701840e9e597e8743f9d2f7f9666">atom</a>;
<a name="l00149"></a><a class="code" href="structOpenBabel_1_1Pattern.shtml#a180e82138b439cdbc63565ce0c63f0e7">00149</a> <a class="code" href="structOpenBabel_1_1BondSpec.shtml" title="An internal (SMARTS parser) bond specification.">BondSpec</a> *<a class="code" href="structOpenBabel_1_1Pattern.shtml#a180e82138b439cdbc63565ce0c63f0e7">bond</a>;
<a name="l00150"></a><a class="code" href="structOpenBabel_1_1Pattern.shtml#a4b389e40c7e1fda0f658c3e5af589a66">00150</a> <span class="keywordtype">int</span> <a class="code" href="structOpenBabel_1_1Pattern.shtml#a4b389e40c7e1fda0f658c3e5af589a66">parts</a>;
<a name="l00151"></a><a class="code" href="structOpenBabel_1_1Pattern.shtml#ab4578762eca2fb48d53d796b02d30f3b">00151</a> <span class="keywordtype">bool</span> <a class="code" href="structOpenBabel_1_1Pattern.shtml#ab4578762eca2fb48d53d796b02d30f3b">hasExplicitH</a>;
<a name="l00152"></a><a class="code" href="structOpenBabel_1_1Pattern.shtml#a7f6c4112de673fbbd1dcdbac6db888cb">00152</a> std::vector<int> <a class="code" href="structOpenBabel_1_1Pattern.shtml#a7f6c4112de673fbbd1dcdbac6db888cb">bond_parse_order</a>; <span class="comment">// Used to recover the order in which bonds were parsed</span>
<a name="l00153"></a>00153 }
<a name="l00154"></a>00154 <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a>;
<a name="l00155"></a>00155
<a name="l00158"></a><a class="code" href="structOpenBabel_1_1ParseState.shtml">00158</a> <span class="keyword">typedef</span> <span class="keyword">struct</span>
<a name="l00159"></a>00159 {
<a name="l00160"></a><a class="code" href="structOpenBabel_1_1ParseState.shtml#ace96fe929ba644e4fb2810678d8eef05">00160</a> <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml" title="An internal (SMARTS parser) bond expression.">BondExpr</a> *closord[100];
<a name="l00161"></a><a class="code" href="structOpenBabel_1_1ParseState.shtml#ad37c2265134e72b14d91f6195997a472">00161</a> <span class="keywordtype">int</span> closure[100];
<a name="l00162"></a><a class="code" href="structOpenBabel_1_1ParseState.shtml#a9a402df040c755233a98f8903883cc9c">00162</a> <span class="keywordtype">int</span> <a class="code" href="structOpenBabel_1_1ParseState.shtml#a9a402df040c755233a98f8903883cc9c">closindex</a>;
<a name="l00163"></a>00163 } <a class="code" href="structOpenBabel_1_1ParseState.shtml" title="A SMARTS parser internal state.">ParseState</a>;
<a name="l00164"></a>00164
<a name="l00165"></a>00165 <span class="preprocessor">#else</span>
<a name="l00166"></a>00166 <span class="preprocessor"></span> <span class="comment">// for SWIG, just forward declare that we have some Pattern struct</span>
<a name="l00167"></a>00167 <span class="comment">// (but this is private and not wrapped for scripting languages)</span>
<a name="l00168"></a>00168 <span class="keyword">struct </span><a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a>;
<a name="l00169"></a>00169 <span class="preprocessor">#endif</span>
<a name="l00170"></a>00170 <span class="preprocessor"></span>
<a name="l00172"></a>00172 <span class="keyword">class </span>OBSmartsPrivate;
<a name="l00173"></a>00173
<a name="l00176"></a>00176
<a name="l00177"></a>00177 <span class="comment">// class introduction in parsmart.cpp</span>
<a name="l00179"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml">00179</a> <span class="comment"></span> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml" title="SMARTS (SMiles ARbitrary Target Specification) substructure searching.">OBSmartsPattern</a>
<a name="l00180"></a>00180 {
<a name="l00181"></a>00181 <span class="keyword">protected</span>:
<a name="l00182"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a36fb3feb1132393275cf6164d3ccf2a9">00182</a> OBSmartsPrivate *<a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a36fb3feb1132393275cf6164d3ccf2a9" title="Internal data storage for future expansion.">_d</a>;
<a name="l00183"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a9aa91437a607c7d33353f38857add180">00183</a> std::vector<bool> <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a9aa91437a607c7d33353f38857add180">_growbond</a>;
<a name="l00184"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#ab4d28e672d513c538ae9ff92e409bece">00184</a> std::vector<std::vector<int> > <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#ab4d28e672d513c538ae9ff92e409bece" title="The list of matches.">_mlist</a>;
<a name="l00185"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#ad43f81cd2cc637e810b38c7686d9917d">00185</a> <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *<a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#ad43f81cd2cc637e810b38c7686d9917d" title="The parsed SMARTS pattern.">_pat</a>;
<a name="l00186"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a433559ab344e4266e3d109bce29ee417">00186</a> std::string <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a433559ab344e4266e3d109bce29ee417" title="The string of the SMARTS expression.">_str</a>;
<a name="l00187"></a>00187
<a name="l00188"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#af076ed3307ccc419f46ed857bb321a2f">00188</a> <span class="keywordtype">char</span> *<a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#af076ed3307ccc419f46ed857bb321a2f">_buffer</a>;
<a name="l00189"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a24f5f7e6d2d4aeccecabdbbf89719bc5">00189</a> <span class="keywordtype">char</span> *<a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a24f5f7e6d2d4aeccecabdbbf89719bc5">LexPtr</a>;
<a name="l00190"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a2860b525fbfe4f29b416c37f8b13f561">00190</a> <span class="keywordtype">char</span> *<a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a2860b525fbfe4f29b416c37f8b13f561">MainPtr</a>;
<a name="l00191"></a>00191
<a name="l00192"></a>00192 <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *ParseSMARTSPattern( <span class="keywordtype">void</span> );
<a name="l00193"></a>00193 <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *ParseSMARTSPart( <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a>*, <span class="keywordtype">int</span> );
<a name="l00194"></a>00194 <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *SMARTSError( <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *pat );
<a name="l00195"></a>00195 <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *ParseSMARTSError( <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *pat, <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml" title="An internal (SMARTS parser) bond expression.">BondExpr</a> *expr );
<a name="l00196"></a>00196 <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml" title="An internal (SMARTS parser) atomic expression.">AtomExpr</a> *ParseSimpleAtomPrimitive( <span class="keywordtype">void</span> );
<a name="l00197"></a>00197 <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml" title="An internal (SMARTS parser) atomic expression.">AtomExpr</a> *ParseComplexAtomPrimitive( <span class="keywordtype">void</span> );
<a name="l00198"></a>00198 <a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml" title="An internal (SMARTS parser) atomic expression.">AtomExpr</a> *ParseAtomExpr( <span class="keywordtype">int</span> level );
<a name="l00199"></a>00199 <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml" title="An internal (SMARTS parser) bond expression.">BondExpr</a> *ParseBondPrimitive( <span class="keywordtype">void</span> );
<a name="l00200"></a>00200 <a class="code" href="unionOpenBabel_1_1__BondExpr.shtml" title="An internal (SMARTS parser) bond expression.">BondExpr</a> *ParseBondExpr( <span class="keywordtype">int</span> level );
<a name="l00201"></a>00201 <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *ParseSMARTSString( <span class="keywordtype">char</span> *ptr );
<a name="l00202"></a>00202 <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *ParseSMARTSRecord( <span class="keywordtype">char</span> *ptr );
<a name="l00203"></a>00203 <span class="keywordtype">int</span> <a class="code" href="namespaceOpenBabel.shtml#a7b5986b1238c63b45e7fb0fdfdfc4ed0">GetVectorBinding</a>();
<a name="l00204"></a>00204 <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *SMARTSParser( <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *pat, <a class="code" href="structOpenBabel_1_1ParseState.shtml" title="A SMARTS parser internal state.">ParseState</a> *stat,
<a name="l00205"></a>00205 <span class="keywordtype">int</span> prev, <span class="keywordtype">int</span> part );
<a name="l00206"></a>00206
<a name="l00207"></a>00207 <span class="keyword">public</span>:
<a name="l00208"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#aa930ba6620356e94683a1d5d4a4a25e3">00208</a> <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#aa930ba6620356e94683a1d5d4a4a25e3">OBSmartsPattern</a>() : _pat(NULL), _buffer(NULL), LexPtr(NULL), MainPtr(NULL) { }
<a name="l00209"></a>00209 <span class="keyword">virtual</span> ~<a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml" title="SMARTS (SMiles ARbitrary Target Specification) substructure searching.">OBSmartsPattern</a>();
<a name="l00210"></a>00210
<a name="l00211"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#ada1c40a99620ab595049ba01934b7ca6">00211</a> <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml" title="SMARTS (SMiles ARbitrary Target Specification) substructure searching.">OBSmartsPattern</a>(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml" title="SMARTS (SMiles ARbitrary Target Specification) substructure searching.">OBSmartsPattern</a>& cp): _pat(NULL), _buffer(NULL), LexPtr(NULL), MainPtr(NULL)
<a name="l00212"></a>00212 {
<a name="l00213"></a>00213 *<span class="keyword">this</span> = cp;
<a name="l00214"></a>00214 }
<a name="l00215"></a>00215
<a name="l00216"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a644ca84fee80513682392b90a2841ec6">00216</a> <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml" title="SMARTS (SMiles ARbitrary Target Specification) substructure searching.">OBSmartsPattern</a>& operator=(<span class="keyword">const</span> <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml" title="SMARTS (SMiles ARbitrary Target Specification) substructure searching.">OBSmartsPattern</a>& cp)
<a name="l00217"></a>00217 {
<a name="l00218"></a>00218 <span class="keywordflow">if</span> (<span class="keyword">this</span> == &cp)
<a name="l00219"></a>00219 <span class="keywordflow">return</span> *<span class="keyword">this</span>;
<a name="l00220"></a>00220
<a name="l00221"></a>00221 <span class="keywordflow">if</span> (_pat)
<a name="l00222"></a>00222 <span class="keyword">delete</span>[] _pat;
<a name="l00223"></a>00223 <span class="keywordflow">if</span> (_buffer)
<a name="l00224"></a>00224 <span class="keyword">delete</span>[] _buffer;
<a name="l00225"></a>00225 _buffer = NULL;
<a name="l00226"></a>00226 _pat = NULL;
<a name="l00227"></a>00227 std::string s = cp.<a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a433559ab344e4266e3d109bce29ee417" title="The string of the SMARTS expression.">_str</a>;
<a name="l00228"></a>00228 Init(s);
<a name="l00229"></a>00229 <span class="keywordflow">return</span> (*<span class="keyword">this</span>);
<a name="l00230"></a>00230 }
<a name="l00231"></a>00231
<a name="l00232"></a>00232
<a name="l00234"></a>00234
<a name="l00235"></a>00235
<a name="l00236"></a>00236
<a name="l00237"></a>00237 <span class="keywordtype">bool</span> Init(<span class="keyword">const</span> <span class="keywordtype">char</span>* pattern);
<a name="l00240"></a>00240 <span class="keywordtype">bool</span> Init(<span class="keyword">const</span> std::string& pattern);
<a name="l00242"></a>00242
<a name="l00244"></a>00244
<a name="l00245"></a>00245
<a name="l00246"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a52d9a732c39944ff60d06aeacb96617c">00246</a> <span class="keyword">const</span> std::string &<a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a52d9a732c39944ff60d06aeacb96617c">GetSMARTS</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> _str; }
<a name="l00248"></a>00248 <span class="preprocessor">#ifndef SWIG </span>
<a name="l00249"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a1f769a4a64988a131b80fdda554eda1e">00249</a> <span class="preprocessor"></span> std::string &<a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a1f769a4a64988a131b80fdda554eda1e">GetSMARTS</a>() { <span class="keywordflow">return</span> _str; }
<a name="l00250"></a>00250 <span class="preprocessor">#endif</span>
<a name="l00251"></a>00251 <span class="preprocessor"></span>
<a name="l00252"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a6fcfd4a80bfd7dc324f815cd351bfbdf">00252</a> <span class="keywordtype">bool</span> <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a6fcfd4a80bfd7dc324f815cd351bfbdf">Empty</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span>(_pat == NULL); }
<a name="l00254"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#afa8720abaf6972d6dac22a8cd1a67225">00254</a> <span class="keywordtype">bool</span> <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#afa8720abaf6972d6dac22a8cd1a67225">IsValid</a>()<span class="keyword"> const </span>{ <span class="keywordflow">return</span>(_pat != NULL); }
<a name="l00255"></a>00255
<a name="l00257"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a0c317a10161689c407f29a6fcacdb852">00257</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> NumAtoms()<span class="keyword"> const</span>
<a name="l00258"></a>00258 <span class="keyword"> </span>{
<a name="l00259"></a>00259 <span class="keywordflow">return</span> _pat ? _pat->acount : 0;
<a name="l00260"></a>00260 }
<a name="l00262"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a115132ab8bd21607d00d61bc1ba5cc16">00262</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> NumBonds()<span class="keyword"> const</span>
<a name="l00263"></a>00263 <span class="keyword"> </span>{
<a name="l00264"></a>00264 <span class="keywordflow">return</span> _pat ? _pat->bcount : 0;
<a name="l00265"></a>00265 }
<a name="l00266"></a>00266
<a name="l00272"></a>00272 <span class="keywordtype">void</span> GetBond(<span class="keywordtype">int</span>& src,<span class="keywordtype">int</span>& dst,<span class="keywordtype">int</span>& ord,<span class="keywordtype">int</span> idx);
<a name="l00274"></a>00274 <span class="keywordtype">int</span> GetAtomicNum(<span class="keywordtype">int</span> idx);
<a name="l00276"></a>00276 <span class="keywordtype">int</span> GetCharge(<span class="keywordtype">int</span> idx);
<a name="l00277"></a>00277
<a name="l00279"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#abb64da8f114045c4b41dec13919bed9f">00279</a> <span class="keywordtype">int</span> <a class="code" href="namespaceOpenBabel.shtml#a7b5986b1238c63b45e7fb0fdfdfc4ed0">GetVectorBinding</a>(<span class="keywordtype">int</span> idx)<span class="keyword"> const</span>
<a name="l00280"></a>00280 <span class="keyword"> </span>{
<a name="l00281"></a>00281 <span class="keywordflow">return</span>(_pat->atom[idx].vb);
<a name="l00282"></a>00282 }
<a name="l00284"></a>00284
<a name="l00285"></a>00285 <span class="comment">// number and kind of matches to return</span>
<a name="l00286"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a747637046be33d7273262104aad8069da68168ddfb80052045df470955d649258">00286</a> <span class="keyword">enum</span> <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a747637046be33d7273262104aad8069d">MatchType</a> {All, <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a747637046be33d7273262104aad8069da68168ddfb80052045df470955d649258">Single</a>, AllUnique};
<a name="l00287"></a>00287
<a name="l00289"></a>00289
<a name="l00290"></a>00290
<a name="l00291"></a>00291
<a name="l00292"></a>00292
<a name="l00293"></a>00293
<a name="l00294"></a>00294 <span class="keywordtype">bool</span> Match(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol, <span class="keywordtype">bool</span> single=<span class="keyword">false</span>);
<a name="l00295"></a>00295
<a name="l00297"></a>00297
<a name="l00298"></a>00298
<a name="l00299"></a>00299
<a name="l00300"></a>00300
<a name="l00301"></a>00301
<a name="l00302"></a>00302
<a name="l00303"></a>00303
<a name="l00304"></a>00304 <span class="keywordtype">bool</span> Match(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol, std::vector<std::vector<int> > & mlist, MatchType mtype = All) <span class="keyword">const</span>;
<a name="l00305"></a>00305
<a name="l00307"></a>00307
<a name="l00308"></a>00308
<a name="l00309"></a>00309
<a name="l00310"></a>00310
<a name="l00311"></a>00311 <span class="keywordtype">bool</span> HasMatch(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol) <span class="keyword">const</span>;
<a name="l00312"></a>00312
<a name="l00313"></a>00313 <span class="keywordtype">bool</span> RestrictedMatch(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol, std::vector<std::pair<int,int> > &pairs, <span class="keywordtype">bool</span> single=<span class="keyword">false</span>);
<a name="l00314"></a>00314
<a name="l00315"></a>00315 <span class="keywordtype">bool</span> RestrictedMatch(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol, <a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> &bv, <span class="keywordtype">bool</span> single=<span class="keyword">false</span>);
<a name="l00318"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a299d4f22a95890bf259cb12b4664a0ea">00318</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> NumMatches()<span class="keyword"> const</span>
<a name="l00319"></a>00319 <span class="keyword"> </span>{
<a name="l00320"></a>00320 <span class="keywordflow">return</span> <span class="keyword">static_cast<</span><span class="keywordtype">unsigned</span> <span class="keywordtype">int</span><span class="keyword">></span>(_mlist.size());
<a name="l00321"></a>00321 }
<a name="l00322"></a>00322
<a name="l00325"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a5633f1fa229ec0ff8fd3991e09d791c2">00325</a> std::vector<std::vector<int> > &GetMapList()
<a name="l00326"></a>00326 {
<a name="l00327"></a>00327 <span class="keywordflow">return</span>(_mlist);
<a name="l00328"></a>00328 }
<a name="l00330"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a548b220ea8c00d0297e81ebc7b31c6d7">00330</a> std::vector<std::vector<int> >::iterator BeginMList()
<a name="l00331"></a>00331 {
<a name="l00332"></a>00332 <span class="keywordflow">return</span>(_mlist.begin());
<a name="l00333"></a>00333 }
<a name="l00335"></a><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#a7db4777fec63048db41fb890ac0a22ac">00335</a> std::vector<std::vector<int> >::iterator EndMList()
<a name="l00336"></a>00336 {
<a name="l00337"></a>00337 <span class="keywordflow">return</span>(_mlist.end());
<a name="l00338"></a>00338 }
<a name="l00339"></a>00339
<a name="l00341"></a>00341
<a name="l00351"></a>00351 std::vector<std::vector<int> > &GetUMapList();
<a name="l00353"></a>00353
<a name="l00355"></a>00355 <span class="keywordtype">void</span> WriteMapList(std::ostream&);
<a name="l00356"></a>00356 };
<a name="l00357"></a>00357
<a name="l00359"></a>00359
<a name="l00363"></a><a class="code" href="classOpenBabel_1_1OBSmartsMatcher.shtml">00363</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBSmartsMatcher.shtml" title="Internal class: performs matching; a wrapper around previous C matching code to make it thread safe...">OBSmartsMatcher</a>
<a name="l00364"></a>00364 {
<a name="l00365"></a>00365 <span class="keyword">protected</span>:
<a name="l00366"></a>00366 <span class="comment">//recursive smarts cache</span>
<a name="l00367"></a><a class="code" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a0941360bb72df02227939bd307707c25">00367</a> std::vector<std::pair<const Pattern*,std::vector<bool> > > <a class="code" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a0941360bb72df02227939bd307707c25">RSCACHE</a>;
<a name="l00368"></a>00368 <span class="comment">// list of fragment patterns (e.g., (*).(*)</span>
<a name="l00369"></a><a class="code" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a6dbd99a64fdb16a6ac0c48cb200449ad">00369</a> std::vector<const Pattern*> <a class="code" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a6dbd99a64fdb16a6ac0c48cb200449ad">Fragments</a>;
<a name="l00370"></a>00370 <span class="comment">/*</span>
<a name="l00371"></a>00371 <span class="comment"> bool EvalAtomExpr(AtomExpr *expr,OBAtom *atom);</span>
<a name="l00372"></a>00372 <span class="comment"> bool EvalBondExpr(BondExpr *expr,OBBond *bond);</span>
<a name="l00373"></a>00373 <span class="comment"> int GetVectorBinding();</span>
<a name="l00374"></a>00374 <span class="comment"> int CreateAtom(Pattern*,AtomExpr*,int,int vb=0);</span>
<a name="l00375"></a>00375 <span class="comment"> */</span>
<a name="l00376"></a>00376 <span class="keywordtype">bool</span> EvalAtomExpr(<a class="code" href="unionOpenBabel_1_1__AtomExpr.shtml" title="An internal (SMARTS parser) atomic expression.">AtomExpr</a> *expr,<a class="code" href="classOpenBabel_1_1OBAtom.shtml" title="Atom class.">OBAtom</a> *atom);
<a name="l00377"></a>00377 <span class="keywordtype">bool</span> EvalBondExpr(<a class="code" href="unionOpenBabel_1_1__BondExpr.shtml" title="An internal (SMARTS parser) bond expression.">BondExpr</a> *expr,<a class="code" href="classOpenBabel_1_1OBBond.shtml" title="Bond class.">OBBond</a> *bond);
<a name="l00378"></a>00378 <span class="keywordtype">void</span> SetupAtomMatchTable(std::vector<std::vector<bool> > &<a class="code" href="namespaceOpenBabel.shtml#ab8d4d5690031703bcccb95ddbe7ebf0a">ttab</a>,
<a name="l00379"></a>00379 <span class="keyword">const</span> <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *pat, <a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol);
<a name="l00380"></a>00380 <span class="keywordtype">void</span> FastSingleMatch(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol,<span class="keyword">const</span> <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *pat,
<a name="l00381"></a>00381 std::vector<std::vector<int> > &mlist);
<a name="l00382"></a>00382
<a name="l00383"></a><a class="code" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a129a7087cc88b19562f6840d91f2990f">00383</a> <span class="keyword">friend</span> <span class="keyword">class </span><a class="code" href="classOpenBabel_1_1OBSSMatch.shtml" title="Internal class: performs fast, exhaustive matching used to find just a single match in match() using ...">OBSSMatch</a>;
<a name="l00384"></a>00384 <span class="keyword">public</span>:
<a name="l00385"></a><a class="code" href="classOpenBabel_1_1OBSmartsMatcher.shtml#ab2a36f09ba1abd6cb748e74d433423ce">00385</a> <a class="code" href="classOpenBabel_1_1OBSmartsMatcher.shtml#ab2a36f09ba1abd6cb748e74d433423ce">OBSmartsMatcher</a>() {}
<a name="l00386"></a><a class="code" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a464e4dc777a586ec969199dc4aaba764">00386</a> <span class="keyword">virtual</span> <a class="code" href="classOpenBabel_1_1OBSmartsMatcher.shtml#a464e4dc777a586ec969199dc4aaba764">~OBSmartsMatcher</a>() {}
<a name="l00387"></a>00387
<a name="l00388"></a>00388 <span class="keywordtype">bool</span> match(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol, <span class="keyword">const</span> <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *pat,std::vector<std::vector<int> > &mlist,<span class="keywordtype">bool</span> single=<span class="keyword">false</span>);
<a name="l00389"></a>00389
<a name="l00390"></a>00390 };
<a name="l00391"></a>00391
<a name="l00395"></a><a class="code" href="classOpenBabel_1_1OBSSMatch.shtml">00395</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBSSMatch.shtml" title="Internal class: performs fast, exhaustive matching used to find just a single match in match() using ...">OBSSMatch</a>
<a name="l00396"></a>00396 {
<a name="l00397"></a>00397 <span class="keyword">protected</span>:
<a name="l00398"></a><a class="code" href="classOpenBabel_1_1OBSSMatch.shtml#ade85500cee2cdd5840c1637f558a8407">00398</a> <span class="keywordtype">bool</span> *<a class="code" href="classOpenBabel_1_1OBSSMatch.shtml#ade85500cee2cdd5840c1637f558a8407">_uatoms</a>;
<a name="l00399"></a><a class="code" href="classOpenBabel_1_1OBSSMatch.shtml#a49fc50c0d3567160b94f7a15aba18da0">00399</a> <a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> *<a class="code" href="classOpenBabel_1_1OBSSMatch.shtml#a49fc50c0d3567160b94f7a15aba18da0">_mol</a>;
<a name="l00400"></a><a class="code" href="classOpenBabel_1_1OBSSMatch.shtml#a9ee3a52af1af26de9547b080e0b950c7">00400</a> <span class="keyword">const</span> <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a> *<a class="code" href="classOpenBabel_1_1OBSSMatch.shtml#a9ee3a52af1af26de9547b080e0b950c7">_pat</a>;
<a name="l00401"></a><a class="code" href="classOpenBabel_1_1OBSSMatch.shtml#a46054c62ce67984c978b60b2b9059593">00401</a> std::vector<int> <a class="code" href="classOpenBabel_1_1OBSSMatch.shtml#a46054c62ce67984c978b60b2b9059593">_map</a>;
<a name="l00402"></a>00402
<a name="l00403"></a>00403 <span class="keyword">public</span>:
<a name="l00404"></a>00404 <a class="code" href="classOpenBabel_1_1OBSSMatch.shtml" title="Internal class: performs fast, exhaustive matching used to find just a single match in match() using ...">OBSSMatch</a>(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>&,<span class="keyword">const</span> <a class="code" href="structOpenBabel_1_1Pattern.shtml" title="A SMARTS parser internal pattern.">Pattern</a>*);
<a name="l00405"></a>00405 ~<a class="code" href="classOpenBabel_1_1OBSSMatch.shtml" title="Internal class: performs fast, exhaustive matching used to find just a single match in match() using ...">OBSSMatch</a>();
<a name="l00406"></a>00406 <span class="keywordtype">void</span> Match(std::vector<std::vector<int> > &v, <span class="keywordtype">int</span> bidx=-1);
<a name="l00407"></a>00407 };
<a name="l00408"></a>00408
<a name="l00409"></a>00409 OBAPI <span class="keywordtype">void</span> <a class="code" href="namespaceOpenBabel.shtml#a6b397e6876fbb7f13d0e4a3cac7edfdc">SmartsLexReplace</a>(std::string &,
<a name="l00410"></a>00410 std::vector<std::pair<std::string,std::string> > &);
<a name="l00411"></a>00411
<a name="l00412"></a>00412 } <span class="comment">// end namespace OpenBabel</span>
<a name="l00413"></a>00413
<a name="l00414"></a>00414 <span class="preprocessor">#endif // OB_PARSMART_H</span>
<a name="l00415"></a>00415 <span class="preprocessor"></span>
</pre></div></div>
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