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<a href="rotor_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">rotor.h - Rotate torsional according to rotor rules.</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment">Copyright (C) 1998-2000 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_ROTOR_H</span>
<a name="l00021"></a>00021 <span class="preprocessor"></span><span class="preprocessor">#define OB_ROTOR_H</span>
<a name="l00022"></a>00022 <span class="preprocessor"></span>
<a name="l00023"></a>00023 <span class="preprocessor">#include <<a class="code" href="parsmart_8h.shtml" title="Daylight SMARTS parser.">openbabel/parsmart.h</a>></span>
<a name="l00024"></a>00024 <span class="preprocessor">#include <<a class="code" href="typer_8h.shtml" title="Open Babel atom and aromaticity typer.">openbabel/typer.h</a>></span>
<a name="l00025"></a>00025
<a name="l00026"></a>00026 <span class="keyword">namespace </span>OpenBabel
<a name="l00027"></a>00027 {
<a name="l00028"></a>00028
<a name="l00029"></a>00029 <span class="preprocessor">#ifndef SQUARE</span>
<a name="l00030"></a><a class="code" href="rotor_8h.shtml#aa1cf70a99e21bc2032e8867c6cafbb43">00030</a> <span class="preprocessor"></span><span class="preprocessor">#define SQUARE(x) ((x)*(x))</span>
<a name="l00031"></a>00031 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00032"></a>00032 <span class="preprocessor"></span>
<a name="l00040"></a><a class="code" href="classOpenBabel_1_1OBRotorRule.shtml">00040</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBRotorRule.shtml" title="A rule for torsional conformer searching, defined by a SMARTS pattern.">OBRotorRule</a>
<a name="l00041"></a>00041 {
<a name="l00042"></a>00042 <span class="keywordtype">int</span> _ref[4];
<a name="l00043"></a>00043 <span class="keywordtype">double</span> _delta;
<a name="l00044"></a>00044 std::string _s;
<a name="l00045"></a>00045 <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml" title="SMARTS (SMiles ARbitrary Target Specification) substructure searching.">OBSmartsPattern</a>* _sp;
<a name="l00046"></a>00046 std::vector<double> _vals;
<a name="l00047"></a>00047 <span class="keyword">public</span>:
<a name="l00048"></a>00048
<a name="l00049"></a><a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#ac65f277d7001f0b88bfeb47c25490995">00049</a> <a class="code" href="classOpenBabel_1_1OBRotorRule.shtml" title="A rule for torsional conformer searching, defined by a SMARTS pattern.">OBRotorRule</a>(<span class="keywordtype">char</span> *buffer,<span class="keywordtype">int</span> ref[4],std::vector<double> &vals,<span class="keywordtype">double</span> d):
<a name="l00050"></a>00050 _delta(d), _s(buffer), _vals(vals)
<a name="l00051"></a>00051 {
<a name="l00052"></a>00052 _sp = <span class="keyword">new</span> <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml" title="SMARTS (SMiles ARbitrary Target Specification) substructure searching.">OBSmartsPattern</a>;
<a name="l00053"></a>00053 _sp-><a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml#ab90ce667d180e55f26e7054ed1c6c8b1">Init</a>(buffer);
<a name="l00054"></a>00054 memcpy(_ref,ref,<span class="keyword">sizeof</span>(<span class="keywordtype">int</span>)*4);
<a name="l00055"></a>00055 }
<a name="l00056"></a>00056
<a name="l00057"></a><a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#a236044823d65dffe4868c831e45a157b">00057</a> ~<a class="code" href="classOpenBabel_1_1OBRotorRule.shtml" title="A rule for torsional conformer searching, defined by a SMARTS pattern.">OBRotorRule</a>()
<a name="l00058"></a>00058 {
<a name="l00059"></a>00059 <span class="keywordflow">if</span> (_sp)
<a name="l00060"></a>00060 {
<a name="l00061"></a>00061 <span class="keyword">delete</span> _sp;
<a name="l00062"></a>00062 _sp = NULL;
<a name="l00063"></a>00063 }
<a name="l00064"></a>00064 }
<a name="l00065"></a>00065
<a name="l00067"></a><a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#a9dcb9b43a3d0fa9003d4c1c9d921f6b2">00067</a> <span class="keywordtype">bool</span> <a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#a9dcb9b43a3d0fa9003d4c1c9d921f6b2">IsValid</a>() { <span class="keywordflow">return</span>(_sp->IsValid()); }
<a name="l00071"></a><a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#a6583697916569d12c1a113b4ad4dbcc2">00071</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#a6583697916569d12c1a113b4ad4dbcc2">GetReferenceAtoms</a>(<span class="keywordtype">int</span> ref[4]) { memcpy(ref,_ref,<span class="keyword">sizeof</span>(<span class="keywordtype">int</span>)*4); }
<a name="l00073"></a><a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#a800aee2a9873012ac7e2a1bcedd5c6ba">00073</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#a800aee2a9873012ac7e2a1bcedd5c6ba" title="Set the resolution (delta) of a torsional step in degrees.">SetDelta</a>(<span class="keywordtype">double</span> d) { _delta = d; }
<a name="l00075"></a><a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#abaa1b786f36fb9bc98b5c46e74425056">00075</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#abaa1b786f36fb9bc98b5c46e74425056">GetDelta</a>() { <span class="keywordflow">return</span>(_delta); }
<a name="l00077"></a><a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#a111e26305dbd8f7c211cc259dff440e7">00077</a> std::vector<double> &<a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#a111e26305dbd8f7c211cc259dff440e7">GetTorsionVals</a>() { <span class="keywordflow">return</span>(_vals); }
<a name="l00079"></a><a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#a84366a387431ba9c8ed2f3813e60badd">00079</a> std::string &<a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#a84366a387431ba9c8ed2f3813e60badd">GetSmartsString</a>(){ <span class="keywordflow">return</span>(_s); }
<a name="l00081"></a><a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#a1b97208b08b2495efa0a4484b4d61938">00081</a> <a class="code" href="classOpenBabel_1_1OBSmartsPattern.shtml" title="SMARTS (SMiles ARbitrary Target Specification) substructure searching.">OBSmartsPattern</a> *<a class="code" href="classOpenBabel_1_1OBRotorRule.shtml#a1b97208b08b2495efa0a4484b4d61938">GetSmartsPattern</a>() { <span class="keywordflow">return</span>(_sp); }
<a name="l00082"></a>00082 };
<a name="l00083"></a>00083
<a name="l00090"></a><a class="code" href="classOpenBabel_1_1OBRotorRules.shtml">00090</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBRotorRules.shtml" title="Database of default hybridization torsional rules and SMARTS-defined OBRotorRule objects.">OBRotorRules</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBGlobalDataBase.shtml" title="Base data table class, handles reading data files.">OBGlobalDataBase</a>
<a name="l00091"></a>00091 {
<a name="l00092"></a>00092 <span class="keywordtype">bool</span> _quiet;
<a name="l00093"></a>00093 std::vector<OBRotorRule*> _vr;
<a name="l00094"></a>00094 std::vector<double> _sp3sp3;
<a name="l00095"></a>00095 std::vector<double> _sp3sp2;
<a name="l00096"></a>00096 std::vector<double> _sp2sp2;
<a name="l00097"></a>00097 <span class="keyword">public</span>:
<a name="l00098"></a>00098 <a class="code" href="classOpenBabel_1_1OBRotorRules.shtml" title="Database of default hybridization torsional rules and SMARTS-defined OBRotorRule objects.">OBRotorRules</a>();
<a name="l00099"></a>00099 ~<a class="code" href="classOpenBabel_1_1OBRotorRules.shtml" title="Database of default hybridization torsional rules and SMARTS-defined OBRotorRule objects.">OBRotorRules</a>();
<a name="l00100"></a>00100
<a name="l00101"></a>00101 <span class="keywordtype">void</span> ParseLine(<span class="keyword">const</span> <span class="keywordtype">char</span>*);
<a name="l00103"></a><a class="code" href="classOpenBabel_1_1OBRotorRules.shtml#aab7c531e5ffc5174e57a85e853931534">00103</a> <span class="keywordtype">size_t</span> <a class="code" href="classOpenBabel_1_1OBRotorRules.shtml#aab7c531e5ffc5174e57a85e853931534">GetSize</a>() { <span class="keywordflow">return</span> _vr.size();}
<a name="l00104"></a>00104
<a name="l00106"></a><a class="code" href="classOpenBabel_1_1OBRotorRules.shtml#adeb3abe4bd6c3443362068379a6b665e">00106</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBRotorRules.shtml#adeb3abe4bd6c3443362068379a6b665e" title="Set the filename to be used for the database. Default = torlib.txt.">SetFilename</a>(std::string &s) { _filename = s; }
<a name="l00107"></a>00107
<a name="l00114"></a>00114 <span class="keywordtype">void</span> GetRotorIncrements(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>& mol,<a class="code" href="classOpenBabel_1_1OBBond.shtml" title="Bond class.">OBBond</a>* bond,<span class="keywordtype">int</span> refs[4],
<a name="l00115"></a>00115 std::vector<double> &vals,<span class="keywordtype">double</span> &delta);
<a name="l00117"></a><a class="code" href="classOpenBabel_1_1OBRotorRules.shtml#a3bf46031273468cc23720df1c59d3e85">00117</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBRotorRules.shtml#a3bf46031273468cc23720df1c59d3e85" title="Turn off debugging output from GetRotorIncrements()">Quiet</a>() { _quiet=<span class="keyword">true</span>; }
<a name="l00118"></a>00118 };
<a name="l00119"></a>00119
<a name="l00124"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml">00124</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBRotor.shtml" title="A single rotatable OBBond as part of rotamer searching.">OBRotor</a>
<a name="l00125"></a>00125 {
<a name="l00126"></a>00126 <span class="keywordtype">int</span> _idx;
<a name="l00127"></a>00127 std::vector<int> _rotatoms;
<a name="l00128"></a>00128 <span class="keywordtype">double</span> _imag, _refang;
<a name="l00129"></a>00129 <a class="code" href="classOpenBabel_1_1OBBond.shtml" title="Bond class.">OBBond</a> *_bond;
<a name="l00130"></a>00130 std::vector<int> _ref, _torsion;
<a name="l00131"></a>00131 <a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> _fixedatoms,_fixedbonds, _evalatoms;
<a name="l00132"></a>00132 std::vector<double> _torsionAngles;
<a name="l00133"></a>00133 std::vector<double> _invmag;
<a name="l00134"></a>00134 std::vector<std::vector<double> > _sn,_cs,_t;
<a name="l00135"></a>00135 <span class="keyword">public</span>:
<a name="l00139"></a>00139 <a class="code" href="classOpenBabel_1_1OBRotor.shtml" title="A single rotatable OBBond as part of rotamer searching.">OBRotor</a>();
<a name="l00143"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a6a1a300dca75a2089732a7a66f7e1234">00143</a> ~<a class="code" href="classOpenBabel_1_1OBRotor.shtml" title="A single rotatable OBBond as part of rotamer searching.">OBRotor</a>()
<a name="l00144"></a>00144 {
<a name="l00145"></a>00145 }
<a name="l00146"></a>00146
<a name="l00149"></a>00149
<a name="l00152"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a75c73979e73fb44e48424150fa0208c7">00152</a> <span class="keywordtype">void</span> SetBond(<a class="code" href="classOpenBabel_1_1OBBond.shtml" title="Bond class.">OBBond</a> *bond)
<a name="l00153"></a>00153 {
<a name="l00154"></a>00154 _bond = bond;
<a name="l00155"></a>00155 }
<a name="l00159"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#ab994a975e39f5c62288f4f972b6f90c9">00159</a> <span class="keywordtype">void</span> SetIdx(<span class="keywordtype">int</span> idx)
<a name="l00160"></a>00160 {
<a name="l00161"></a>00161 _idx = idx;
<a name="l00162"></a>00162 }
<a name="l00167"></a>00167 <span class="keywordtype">void</span> SetDihedralAtoms(std::vector<int> &ref);
<a name="l00172"></a>00172 <span class="keywordtype">void</span> SetDihedralAtoms(<span class="keywordtype">int</span> ref[4]);
<a name="l00178"></a>00178 <span class="keywordtype">void</span> SetRotAtoms(std::vector<int> &atoms);
<a name="l00182"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a0d37d5e994df8c97fe401ee821a3cbe7">00182</a> <span class="keywordtype">void</span> SetTorsionValues(std::vector<double> &angles)
<a name="l00183"></a>00183 {
<a name="l00184"></a>00184 _torsionAngles = angles;
<a name="l00185"></a>00185 }
<a name="l00189"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#ab263260a251aaa20610c7ca9dba31491">00189</a> <span class="keywordtype">void</span> SetFixedBonds(<a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> &bv)
<a name="l00190"></a>00190 {
<a name="l00191"></a>00191 _fixedbonds = bv;
<a name="l00192"></a>00192 }
<a name="l00194"></a>00194
<a name="l00197"></a>00197
<a name="l00202"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a00e2cf7f72570502a2e543e85499b1cc">00202</a> <span class="keyword">inline</span> <span class="keywordtype">void</span> SetToAngle(<span class="keywordtype">double</span> *coordinates, <span class="keywordtype">double</span> setang)
<a name="l00203"></a>00203 {
<a name="l00204"></a>00204 <span class="keywordtype">double</span> <span class="comment">/*dx,dy,dz,*/</span> sn,cs,t,ang,mag;
<a name="l00205"></a>00205 <span class="comment">// compute the angle to rotate (radians)</span>
<a name="l00206"></a>00206 ang = setang - CalcTorsion(coordinates);
<a name="l00207"></a>00207 <span class="comment">// if the angle to rotate is too small, we're done</span>
<a name="l00208"></a>00208 <span class="keywordflow">if</span> (fabs(ang) < 1e-5)
<a name="l00209"></a>00209 <span class="keywordflow">return</span>;
<a name="l00210"></a>00210
<a name="l00211"></a>00211 <span class="comment">// compute the bond length</span>
<a name="l00212"></a>00212 mag = CalcBondLength(coordinates);
<a name="l00213"></a>00213 <span class="comment">// compute some rotation matrix elements</span>
<a name="l00214"></a>00214 sn = sin(ang);
<a name="l00215"></a>00215 cs = cos(ang);
<a name="l00216"></a>00216 t = 1 - cs;
<a name="l00217"></a>00217
<a name="l00218"></a>00218 <span class="comment">// perform rotation</span>
<a name="l00219"></a>00219 Set(coordinates, sn, cs, t, 1.0 / mag);
<a name="l00220"></a>00220 }
<a name="l00231"></a>00231 <span class="keywordtype">void</span> SetRotor(<span class="keywordtype">double</span> *coordinates, <span class="keywordtype">int</span> next, <span class="keywordtype">int</span> prev = -1);
<a name="l00236"></a>00236 <span class="keywordtype">void</span> Set(<span class="keywordtype">double</span> *coordinates, <span class="keywordtype">double</span> sine, <span class="keywordtype">double</span> cosine, <span class="keywordtype">double</span> translation, <span class="keywordtype">double</span> invmag);
<a name="l00285"></a>00285 <span class="keywordtype">void</span> Precompute(<span class="keywordtype">double</span> *coordinates);
<a name="l00293"></a>00293 <span class="keywordtype">void</span> Set(<span class="keywordtype">double</span> *coordinates, <span class="keywordtype">int</span> idx);
<a name="l00300"></a>00300 <span class="keywordtype">void</span> Precalc(std::vector<double*> &conformers);
<a name="l00310"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a1ade9c212155ac04f25ddf32731657ea">00310</a> <span class="keywordtype">void</span> Set(<span class="keywordtype">double</span> *coordinates, <span class="keywordtype">int</span> conformer, <span class="keywordtype">int</span> idx)
<a name="l00311"></a>00311 {
<a name="l00312"></a>00312 Set(coordinates, _sn[conformer][idx], _cs[conformer][idx], _t[conformer][idx], _invmag[conformer]);
<a name="l00313"></a>00313 }
<a name="l00315"></a>00315
<a name="l00316"></a>00316
<a name="l00319"></a>00319
<a name="l00322"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a1b723190c734e234d87398f8eb245a8e">00322</a> <a class="code" href="classOpenBabel_1_1OBBond.shtml" title="Bond class.">OBBond</a> *GetBond()
<a name="l00323"></a>00323 {
<a name="l00324"></a>00324 <span class="keywordflow">return</span>(_bond);
<a name="l00325"></a>00325 }
<a name="l00330"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a7b470b21b5807f0a9162bef72aebfef9">00330</a> <span class="keywordtype">size_t</span> Size()
<a name="l00331"></a>00331 {
<a name="l00332"></a>00332 <span class="keywordflow">return</span> _torsionAngles.size();
<a name="l00333"></a>00333 }
<a name="l00337"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#ac8451eabbc164153f5030ae9723cf48b">00337</a> <span class="keywordtype">int</span> GetIdx()<span class="keyword"> const</span>
<a name="l00338"></a>00338 <span class="keyword"> </span>{
<a name="l00339"></a>00339 <span class="keywordflow">return</span> _idx;
<a name="l00340"></a>00340 }
<a name="l00344"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a44db679688b64e9032ea9bf6def76315">00344</a> <span class="keywordtype">void</span> GetDihedralAtoms(<span class="keywordtype">int</span> ref[4])
<a name="l00345"></a>00345 {
<a name="l00346"></a>00346 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> i = 0; i < 4; ++i)
<a name="l00347"></a>00347 ref[i] = _ref[i];
<a name="l00348"></a>00348 }
<a name="l00352"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a75d6cacf7c1783272f74546387716902">00352</a> std::vector<int> &GetDihedralAtoms()
<a name="l00353"></a>00353 {
<a name="l00354"></a>00354 <span class="keywordflow">return</span> _ref;
<a name="l00355"></a>00355 }
<a name="l00360"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a7092cc4675cd2c384be6c8d4cf6b75ae">00360</a> <span class="keyword">const</span> std::vector<int>& GetRotAtoms()<span class="keyword"> const</span>
<a name="l00361"></a>00361 <span class="keyword"> </span>{
<a name="l00362"></a>00362 <span class="keywordflow">return</span> _rotatoms;
<a name="l00363"></a>00363 }
<a name="l00367"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a21e54e7c2d59ecbf4dfd8787a9d204e0">00367</a> <span class="keyword">const</span> std::vector<double> &GetTorsionValues()<span class="keyword"> const</span>
<a name="l00368"></a>00368 <span class="keyword"> </span>{
<a name="l00369"></a>00369 <span class="keywordflow">return</span> _torsionAngles;
<a name="l00370"></a>00370 }
<a name="l00375"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#ade5378a288a25258f4e3cc28a954bc2e">00375</a> <a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> &GetFixedBonds()
<a name="l00376"></a>00376 {
<a name="l00377"></a>00377 <span class="keywordflow">return</span> _fixedbonds;
<a name="l00378"></a>00378 }
<a name="l00384"></a>00384 <span class="keywordtype">double</span> CalcTorsion(<span class="keywordtype">double</span> *coordinates);
<a name="l00389"></a>00389 <span class="keywordtype">double</span> CalcBondLength(<span class="keywordtype">double</span> *coordinates);
<a name="l00391"></a>00391
<a name="l00392"></a>00392
<a name="l00395"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a06d5fdac08688bdff198a92c78bdeb69">00395</a> std::vector<double>::iterator BeginTorIncrement()
<a name="l00396"></a>00396 {
<a name="l00397"></a>00397 <span class="keywordflow">return</span> _torsionAngles.begin();
<a name="l00398"></a>00398 }
<a name="l00399"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#ac5857c1e09978240624038b2c6352dcc">00399</a> std::vector<double>::iterator EndTorIncrement()
<a name="l00400"></a>00400 {
<a name="l00401"></a>00401 <span class="keywordflow">return</span> _torsionAngles.end();
<a name="l00402"></a>00402 }
<a name="l00404"></a>00404
<a name="l00405"></a>00405 <span class="keywordtype">void</span> RemoveSymTorsionValues(<span class="keywordtype">int</span>);
<a name="l00406"></a>00406
<a name="l00409"></a>00409
<a name="l00410"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a800aee2a9873012ac7e2a1bcedd5c6ba">00410</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBRotor.shtml#a800aee2a9873012ac7e2a1bcedd5c6ba">SetDelta</a>(<span class="keywordtype">double</span> UNUSED(d)) {}
<a name="l00412"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#abaa1b786f36fb9bc98b5c46e74425056">00412</a> <span class="keywordtype">double</span> <a class="code" href="classOpenBabel_1_1OBRotor.shtml#abaa1b786f36fb9bc98b5c46e74425056">GetDelta</a>() { <span class="keywordflow">return</span> 10.0; }
<a name="l00414"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a937745b1178a21d8b223992d16d7d50a">00414</a> <a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> &<a class="code" href="classOpenBabel_1_1OBRotor.shtml#a937745b1178a21d8b223992d16d7d50a">GetFixedAtoms</a>() { <span class="keywordflow">return</span> _fixedatoms; }
<a name="l00416"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a530a0fd1a1e312d489b367ac73e56bb7">00416</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBRotor.shtml#a530a0fd1a1e312d489b367ac73e56bb7">SetFixedAtoms</a>(<a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> &bv) { _fixedatoms = bv; }
<a name="l00418"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#ab690ce98b2f06352f9079eeae94da3c4">00418</a> <a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> &<a class="code" href="classOpenBabel_1_1OBRotor.shtml#ab690ce98b2f06352f9079eeae94da3c4">GetEvalAtoms</a>() { <span class="keywordflow">return</span> _evalatoms; }
<a name="l00420"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a33bdb71641015f05a632ffaf76e7672a">00420</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBRotor.shtml#a33bdb71641015f05a632ffaf76e7672a">SetEvalAtoms</a>(<a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> &bv) { _evalatoms = bv; }
<a name="l00422"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#aa68d318d4f18049ca83fbbe8d1c5fa90">00422</a> <span class="keywordtype">void</span>* <a class="code" href="classOpenBabel_1_1OBRotor.shtml#aa68d318d4f18049ca83fbbe8d1c5fa90">GetRotAtoms</a>() { <span class="keywordflow">return</span> &_rotatoms; }
<a name="l00424"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a8feebfa38afe9888e7a50e421b8f5243">00424</a> std::vector<double> &<a class="code" href="classOpenBabel_1_1OBRotor.shtml#a8feebfa38afe9888e7a50e421b8f5243">GetResolution</a>() { <span class="keywordflow">return</span> _torsionAngles; }
<a name="l00426"></a><a class="code" href="classOpenBabel_1_1OBRotor.shtml#a4e82f80e2cd8faf3bce17c464ab1672c">00426</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBRotor.shtml#a4e82f80e2cd8faf3bce17c464ab1672c">SetNumCoords</a>(<span class="keywordtype">int</span> UNUSED(nc)) {}
<a name="l00428"></a>00428
<a name="l00429"></a>00429 };
<a name="l00430"></a>00430
<a name="l00431"></a>00431
<a name="l00433"></a><a class="code" href="namespaceOpenBabel.shtml#a434f394d0613a8ef6c119670ff49710f">00433</a> <span class="keyword">typedef</span> std::vector<OBRotor*>::iterator <a class="code" href="namespaceOpenBabel.shtml#a434f394d0613a8ef6c119670ff49710f" title="A standard iterator over a vector of rotors.">OBRotorIterator</a>;
<a name="l00434"></a>00434
<a name="l00439"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml">00439</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBRotorList.shtml" title="Given an OBMol, set up a list of possibly rotatable torsions,.">OBRotorList</a>
<a name="l00440"></a>00440 {
<a name="l00441"></a>00441 <span class="keywordtype">bool</span> _quiet;
<a name="l00442"></a>00442 <span class="keywordtype">bool</span> _removesym;
<a name="l00443"></a>00443 <a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> _fixedatoms, _fixedbonds;
<a name="l00444"></a>00444 <a class="code" href="classOpenBabel_1_1OBRotorRules.shtml" title="Database of default hybridization torsional rules and SMARTS-defined OBRotorRule objects.">OBRotorRules</a> _rr;
<a name="l00445"></a>00445 std::vector<int> _dffv;
<a name="l00446"></a>00446 std::vector<OBRotor*> _rotor;
<a name="l00447"></a>00447
<a name="l00448"></a>00448 std::vector<std::pair<OBSmartsPattern*,std::pair<int,int> > > _vsym2;
<a name="l00450"></a>00450 std::vector<std::pair<OBSmartsPattern*,std::pair<int,int> > > _vsym3;
<a name="l00451"></a>00451 <span class="keyword">public</span>:
<a name="l00455"></a>00455 <a class="code" href="classOpenBabel_1_1OBRotorList.shtml" title="Given an OBMol, set up a list of possibly rotatable torsions,.">OBRotorList</a>();
<a name="l00459"></a>00459 ~<a class="code" href="classOpenBabel_1_1OBRotorList.shtml" title="Given an OBMol, set up a list of possibly rotatable torsions,.">OBRotorList</a>();
<a name="l00460"></a>00460
<a name="l00464"></a>00464 <span class="keywordtype">void</span> Clear();
<a name="l00468"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml#a7b470b21b5807f0a9162bef72aebfef9">00468</a> <span class="keywordtype">size_t</span> Size()
<a name="l00469"></a>00469 {
<a name="l00470"></a>00470 <span class="keywordflow">return</span>((_rotor.empty()) ? (<span class="keywordtype">size_t</span>)0: _rotor.size());
<a name="l00471"></a>00471 }
<a name="l00478"></a>00478 <span class="keywordtype">bool</span> IsFixedBond(<a class="code" href="classOpenBabel_1_1OBBond.shtml" title="Bond class.">OBBond</a>*);
<a name="l00482"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml#aa0258fc5190b093eb234530b7e09f60f">00482</a> <span class="keywordtype">bool</span> HasFixedBonds()
<a name="l00483"></a>00483 {
<a name="l00484"></a>00484 <span class="keywordflow">return</span> !_fixedbonds.Empty();
<a name="l00485"></a>00485 }
<a name="l00489"></a>00489 <span class="keywordtype">void</span> RemoveSymVals(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>&);
<a name="l00490"></a>00490
<a name="l00491"></a>00491
<a name="l00493"></a>00493
<a name="l00499"></a>00499 <span class="keywordtype">bool</span> Setup(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol);
<a name="l00503"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml#ade6c00d93af1e19168894486ad6cbdba">00503</a> <span class="keywordtype">void</span> SetFixedBonds(<a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> &fix)
<a name="l00504"></a>00504 {
<a name="l00505"></a>00505 _fixedbonds = fix;
<a name="l00506"></a>00506 _fixedatoms.<a class="code" href="classOpenBabel_1_1OBBitVec.shtml#aa71d36872f416feaa853788a7a7a7ef8" title="Set all bits to zero.">Clear</a>();
<a name="l00507"></a>00507 }
<a name="l00511"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml#addb143a5ae2f64420fa692a14489288b">00511</a> <span class="keywordtype">void</span> Init(std::string &fname)
<a name="l00512"></a>00512 {
<a name="l00513"></a>00513 _rr.SetFilename(fname);
<a name="l00514"></a>00514 _rr.Init();
<a name="l00515"></a>00515 }
<a name="l00519"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml#a15266fb4e5ef334d0de47b203d420f22">00519</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBRotorList.shtml#a15266fb4e5ef334d0de47b203d420f22">SetQuiet</a>() {
<a name="l00520"></a>00520 _quiet=<span class="keyword">true</span>;
<a name="l00521"></a>00521 _rr.Quiet();
<a name="l00522"></a>00522 }
<a name="l00527"></a>00527 <span class="keywordtype">bool</span> SetRotAtoms(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>&);
<a name="l00539"></a>00539 <span class="keywordtype">bool</span> FindRotors(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol);
<a name="l00543"></a>00543 <span class="keywordtype">bool</span> SetEvalAtoms(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>&);
<a name="l00552"></a>00552 <span class="keywordtype">bool</span> AssignTorVals(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &);
<a name="l00554"></a>00554
<a name="l00556"></a>00556
<a name="l00557"></a>00557
<a name="l00561"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml#a0911c08e37e43925167a51149d143e3a">00561</a> <a class="code" href="classOpenBabel_1_1OBRotor.shtml" title="A single rotatable OBBond as part of rotamer searching.">OBRotor</a> *BeginRotor(<a class="code" href="namespaceOpenBabel.shtml#a434f394d0613a8ef6c119670ff49710f" title="A standard iterator over a vector of rotors.">OBRotorIterator</a> &i)
<a name="l00562"></a>00562 {
<a name="l00563"></a>00563 i = _rotor.begin();
<a name="l00564"></a>00564 <span class="keywordflow">return</span>((i ==_rotor.end()) ? NULL:*i);
<a name="l00565"></a>00565 }
<a name="l00570"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml#a610d31fe22e09be685d1bc3e90584e56">00570</a> <a class="code" href="classOpenBabel_1_1OBRotor.shtml" title="A single rotatable OBBond as part of rotamer searching.">OBRotor</a> *NextRotor(<a class="code" href="namespaceOpenBabel.shtml#a434f394d0613a8ef6c119670ff49710f" title="A standard iterator over a vector of rotors.">OBRotorIterator</a> &i)
<a name="l00571"></a>00571 {
<a name="l00572"></a>00572 ++i;
<a name="l00573"></a>00573 <span class="keywordflow">return</span>((i ==_rotor.end()) ? NULL:*i);
<a name="l00574"></a>00574 }
<a name="l00578"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml#a9168b57d7fd7c6ac082ab7349e6c82df">00578</a> <a class="code" href="namespaceOpenBabel.shtml#a434f394d0613a8ef6c119670ff49710f" title="A standard iterator over a vector of rotors.">OBRotorIterator</a> <a class="code" href="classOpenBabel_1_1OBRotorList.shtml#a9168b57d7fd7c6ac082ab7349e6c82df">BeginRotors</a>() { <span class="keywordflow">return</span>(_rotor.begin()); }
<a name="l00582"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml#aac6c765496e1602cdf8a2160251cce9e">00582</a> <a class="code" href="namespaceOpenBabel.shtml#a434f394d0613a8ef6c119670ff49710f" title="A standard iterator over a vector of rotors.">OBRotorIterator</a> <a class="code" href="classOpenBabel_1_1OBRotorList.shtml#aac6c765496e1602cdf8a2160251cce9e">EndRotors</a>() { <span class="keywordflow">return</span>(_rotor.end()); }
<a name="l00584"></a>00584
<a name="l00587"></a>00587 <span class="comment">// Not declared</span>
<a name="l00589"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml#af5b2891615e85e4fb9ff52d2931c6170">00589</a> <span class="comment"></span> <span class="keywordtype">bool</span> <a class="code" href="classOpenBabel_1_1OBRotorList.shtml#af5b2891615e85e4fb9ff52d2931c6170">IdentifyEvalAtoms</a>(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> &mol) { <span class="keywordflow">return</span> SetEvalAtoms(mol); }
<a name="l00594"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml#aaabb93aa1f24c335405418bfa3ead95b">00594</a> <span class="keywordtype">void</span> SetFixAtoms(<a class="code" href="classOpenBabel_1_1OBBitVec.shtml" title="A speed-optimized vector of bits.">OBBitVec</a> &fix)
<a name="l00595"></a>00595 {
<a name="l00596"></a>00596 _fixedatoms = fix;
<a name="l00597"></a>00597 _fixedbonds.<a class="code" href="classOpenBabel_1_1OBBitVec.shtml#aa71d36872f416feaa853788a7a7a7ef8" title="Set all bits to zero.">Clear</a>();
<a name="l00598"></a>00598 }
<a name="l00603"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml#acb5c0375aa5f28091792762a5f66f23e">00603</a> <span class="keywordtype">bool</span> HasFixedAtoms()
<a name="l00604"></a>00604 {
<a name="l00605"></a>00605 <span class="keywordflow">return</span>(!_fixedatoms.Empty());
<a name="l00606"></a>00606 }
<a name="l00609"></a><a class="code" href="classOpenBabel_1_1OBRotorList.shtml#adbf9e2936af60825abb7f7812ba8fae8">00609</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBRotorList.shtml#adbf9e2936af60825abb7f7812ba8fae8">IgnoreSymmetryRemoval</a>() { _removesym = <span class="keyword">false</span>;}
<a name="l00613"></a>00613 <span class="keywordtype">void</span> SetRotAtomsByFix(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a>&);
<a name="l00615"></a>00615
<a name="l00616"></a>00616 };
<a name="l00617"></a>00617
<a name="l00619"></a>00619 <span class="keyword">class </span>rotor_digit {
<a name="l00620"></a>00620 <span class="keyword">public</span>:
<a name="l00621"></a>00621 rotor_digit(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> rs)
<a name="l00622"></a>00622 {
<a name="l00623"></a>00623 resolution_size = rs;
<a name="l00624"></a>00624 state = 0;
<a name="l00625"></a>00625 }
<a name="l00626"></a>00626
<a name="l00627"></a>00627 rotor_digit()
<a name="l00628"></a>00628 {
<a name="l00629"></a>00629 resolution_size = 0;
<a name="l00630"></a>00630 state = 0;
<a name="l00631"></a>00631 }
<a name="l00632"></a>00632
<a name="l00633"></a>00633 <span class="keywordtype">void</span> set_size(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> rs)
<a name="l00634"></a>00634 {
<a name="l00635"></a>00635 resolution_size = rs;
<a name="l00636"></a>00636 state = 0;
<a name="l00637"></a>00637 }
<a name="l00638"></a>00638
<a name="l00639"></a>00639 <span class="keywordtype">void</span> set_state(<span class="keywordtype">int</span> st)
<a name="l00640"></a>00640 {
<a name="l00641"></a>00641 state = st;
<a name="l00642"></a>00642 }
<a name="l00643"></a>00643
<a name="l00644"></a>00644 <span class="keywordtype">int</span> get_state()
<a name="l00645"></a>00645 {
<a name="l00646"></a>00646 <span class="keywordflow">return</span> state;
<a name="l00647"></a>00647 }
<a name="l00648"></a>00648
<a name="l00649"></a>00649 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> size()
<a name="l00650"></a>00650 {
<a name="l00651"></a>00651 <span class="keywordflow">return</span> resolution_size;
<a name="l00652"></a>00652 }
<a name="l00653"></a>00653
<a name="l00654"></a>00654 <span class="keywordtype">bool</span> next()
<a name="l00655"></a>00655 {
<a name="l00656"></a>00656 <span class="keywordflow">if</span> (state < static_cast<int>(resolution_size - 1)) {
<a name="l00657"></a>00657 ++state;
<a name="l00658"></a>00658 <span class="keywordflow">return</span> <span class="keyword">false</span>;
<a name="l00659"></a>00659 } <span class="keywordflow">else</span>
<a name="l00660"></a>00660 state = 0;
<a name="l00661"></a>00661
<a name="l00662"></a>00662 <span class="keywordflow">return</span> <span class="keyword">true</span>;
<a name="l00663"></a>00663 }
<a name="l00664"></a>00664 <span class="keyword">private</span>:
<a name="l00665"></a>00665 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> resolution_size;
<a name="l00666"></a>00666 <span class="keywordtype">int</span> state;
<a name="l00667"></a>00667 <span class="preprocessor">#ifndef SWIG</span>
<a name="l00668"></a>00668 <span class="preprocessor"></span> } <span class="keyword">typedef</span> rotor_digit;
<a name="l00669"></a>00669 <span class="preprocessor">#else</span>
<a name="l00670"></a>00670 <span class="preprocessor"></span> };
<a name="l00671"></a>00671 <span class="preprocessor">#endif</span>
<a name="l00672"></a>00672 <span class="preprocessor"></span>
<a name="l00673"></a>00673
<a name="l00676"></a><a class="code" href="classOpenBabel_1_1OBRotorKeys.shtml">00676</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBRotorKeys.shtml" title="A class to generate all possible rotorKeys.">OBRotorKeys</a>
<a name="l00677"></a>00677 {
<a name="l00723"></a>00723 <span class="keyword">public</span>:
<a name="l00725"></a><a class="code" href="classOpenBabel_1_1OBRotorKeys.shtml#a1df6b471196fede2ca7816bdb48a55c4">00725</a> <a class="code" href="classOpenBabel_1_1OBRotorKeys.shtml" title="A class to generate all possible rotorKeys.">OBRotorKeys</a>()
<a name="l00726"></a>00726 {
<a name="l00727"></a>00727 _vr.clear();
<a name="l00728"></a>00728 }
<a name="l00729"></a>00729
<a name="l00731"></a><a class="code" href="classOpenBabel_1_1OBRotorKeys.shtml#aa71d36872f416feaa853788a7a7a7ef8">00731</a> <span class="keywordtype">void</span> <a class="code" href="classOpenBabel_1_1OBRotorKeys.shtml#aa71d36872f416feaa853788a7a7a7ef8" title="Clear all rotors.">Clear</a>(){
<a name="l00732"></a>00732 _vr.clear();
<a name="l00733"></a>00733 }
<a name="l00734"></a>00734
<a name="l00736"></a><a class="code" href="classOpenBabel_1_1OBRotorKeys.shtml#a5e2ff872d231d1a136588edf2f214812">00736</a> <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> NumKeys()
<a name="l00737"></a>00737 {
<a name="l00738"></a>00738 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> numKeys = 0;
<a name="l00739"></a>00739
<a name="l00740"></a>00740 <span class="keywordflow">while</span> (Next())
<a name="l00741"></a>00741 numKeys++;
<a name="l00742"></a>00742
<a name="l00743"></a>00743 <span class="keywordflow">return</span> numKeys;
<a name="l00744"></a>00744 }
<a name="l00745"></a>00745
<a name="l00748"></a><a class="code" href="classOpenBabel_1_1OBRotorKeys.shtml#a978846687be54138173a299d169bce37">00748</a> <span class="keywordtype">void</span> AddRotor(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> size)
<a name="l00749"></a>00749 {
<a name="l00750"></a>00750 rotor_digit rd(size);
<a name="l00751"></a>00751 _vr.push_back(rd);
<a name="l00752"></a>00752 }
<a name="l00753"></a>00753
<a name="l00756"></a><a class="code" href="classOpenBabel_1_1OBRotorKeys.shtml#a3947d19ac087ef2cd68c2409920339c4">00756</a> <span class="keywordtype">bool</span> Next()
<a name="l00757"></a>00757 {
<a name="l00758"></a>00758 <span class="keywordflow">if</span>(_vr.size() == 0)
<a name="l00759"></a>00759 <span class="keywordflow">return</span> <span class="keyword">false</span>;
<a name="l00760"></a>00760
<a name="l00761"></a>00761 <span class="keywordtype">bool</span> carry = _vr[0].next();
<a name="l00762"></a>00762 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> i = 1;
<a name="l00763"></a>00763 <span class="keywordflow">while</span> (carry) {
<a name="l00764"></a>00764 <span class="keywordflow">if</span>(i == _vr.size())
<a name="l00765"></a>00765 <span class="keywordflow">return</span> <span class="keyword">false</span>;
<a name="l00766"></a>00766
<a name="l00767"></a>00767 carry = _vr[i].next();
<a name="l00768"></a>00768 i++;
<a name="l00769"></a>00769 }
<a name="l00770"></a>00770 <span class="keywordflow">return</span> <span class="keyword">true</span>;
<a name="l00771"></a>00771 }
<a name="l00772"></a>00772
<a name="l00775"></a><a class="code" href="classOpenBabel_1_1OBRotorKeys.shtml#a0ea664b7db8e291318eda525a542aa7f">00775</a> std::vector<int> GetKey()
<a name="l00776"></a>00776 {
<a name="l00777"></a>00777 std::vector<int> rt;
<a name="l00778"></a>00778 rt.clear();
<a name="l00779"></a>00779 rt.push_back(0);
<a name="l00780"></a>00780 <span class="keywordflow">for</span>(<span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> i = 0; i < _vr.size(); i++){
<a name="l00781"></a>00781 rt.push_back(_vr[i].get_state());
<a name="l00782"></a>00782 }
<a name="l00783"></a>00783
<a name="l00784"></a>00784 <span class="keywordflow">return</span> rt;
<a name="l00785"></a>00785 }
<a name="l00786"></a>00786
<a name="l00787"></a>00787 <span class="keyword">private</span>:
<a name="l00788"></a>00788 std::vector<rotor_digit> _vr;
<a name="l00789"></a>00789 };
<a name="l00790"></a>00790
<a name="l00791"></a>00791
<a name="l00792"></a>00792 } <span class="comment">// end namespace OpenBabel</span>
<a name="l00793"></a>00793
<a name="l00794"></a>00794 <span class="preprocessor">#endif // OB_ROTOR_H</span>
<a name="l00795"></a>00795 <span class="preprocessor"></span>
</pre></div></div>
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