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<div class="title">tetranonplanar.h</div> </div>
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<a href="tetranonplanar_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"> tetranonplanar.h - OBTetraNonPlanarStereo</span>
<a name="l00003"></a>00003 <span class="comment"></span>
<a name="l00004"></a>00004 <span class="comment"> Copyright (C) 2009 by Tim Vandermeersch</span>
<a name="l00005"></a>00005 <span class="comment"></span>
<a name="l00006"></a>00006 <span class="comment"> This file is part of the Open Babel project.</span>
<a name="l00007"></a>00007 <span class="comment"> For more information, see <http://openbabel.org/></span>
<a name="l00008"></a>00008 <span class="comment"></span>
<a name="l00009"></a>00009 <span class="comment"> This program is free software; you can redistribute it and/or modify</span>
<a name="l00010"></a>00010 <span class="comment"> it under the terms of the GNU General Public License as published by</span>
<a name="l00011"></a>00011 <span class="comment"> the Free Software Foundation; either version 2 of the License, or</span>
<a name="l00012"></a>00012 <span class="comment"> (at your option) any later version.</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 <span class="comment"> You should have received a copy of the GNU General Public License</span>
<a name="l00020"></a>00020 <span class="comment"> along with this program; if not, write to the Free Software</span>
<a name="l00021"></a>00021 <span class="comment"> Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA</span>
<a name="l00022"></a>00022 <span class="comment"> 02110-1301, USA.</span>
<a name="l00023"></a>00023 <span class="comment"> **********************************************************************/</span>
<a name="l00024"></a>00024 <span class="preprocessor">#ifndef OB_TETRANONPLANAR_H</span>
<a name="l00025"></a>00025 <span class="preprocessor"></span><span class="preprocessor">#define OB_TETRANONPLANAR_H</span>
<a name="l00026"></a>00026 <span class="preprocessor"></span>
<a name="l00027"></a>00027 <span class="preprocessor">#include <<a class="code" href="stereo_8h.shtml" title="Process molecular stereochemistry information.">openbabel/stereo/stereo.h</a>></span>
<a name="l00028"></a>00028 <span class="preprocessor">#include <<a class="code" href="oberror_8h.shtml" title="Handle error messages, warnings, notices, etc.">openbabel/oberror.h</a>></span>
<a name="l00029"></a>00029
<a name="l00030"></a>00030 <span class="keyword">namespace </span>OpenBabel {
<a name="l00031"></a>00031
<a name="l00034"></a>00034
<a name="l00091"></a><a class="code" href="classOpenBabel_1_1OBTetraNonPlanarStereo.shtml">00091</a> <span class="keyword">class </span>OBAPI <a class="code" href="classOpenBabel_1_1OBTetraNonPlanarStereo.shtml" title="Base class for handling and storing non-planar stereochemistry with 4 reference atom ids...">OBTetraNonPlanarStereo</a> : <span class="keyword">public</span> <a class="code" href="classOpenBabel_1_1OBStereoBase.shtml" title="Base class for all stereochemistry classes.">OBStereoBase</a>
<a name="l00092"></a>00092 {
<a name="l00093"></a>00093 <span class="keyword">public</span>:
<a name="l00098"></a>00098 <a class="code" href="classOpenBabel_1_1OBTetraNonPlanarStereo.shtml" title="Base class for handling and storing non-planar stereochemistry with 4 reference atom ids...">OBTetraNonPlanarStereo</a>(<a class="code" href="classOpenBabel_1_1OBMol.shtml" title="Molecule Class.">OBMol</a> *mol);
<a name="l00102"></a>00102 <span class="keyword">virtual</span> ~<a class="code" href="classOpenBabel_1_1OBTetraNonPlanarStereo.shtml" title="Base class for handling and storing non-planar stereochemistry with 4 reference atom ids...">OBTetraNonPlanarStereo</a>();
<a name="l00103"></a>00103
<a name="l00144"></a>00144 <span class="keyword">template</span> <<span class="keyword">typename</span> ConfigType>
<a name="l00145"></a><a class="code" href="classOpenBabel_1_1OBTetraNonPlanarStereo.shtml#ac6f1bf41e38b3e8b182fa57269046070">00145</a> <span class="keyword">static</span> ConfigType ToConfig(<span class="keyword">const</span> ConfigType &cfg, <span class="keywordtype">unsigned</span> <span class="keywordtype">long</span> from_or_towards,
<a name="l00146"></a>00146 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31">OBStereo::Winding</a> winding = <a class="code" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31adc82829d52b935bb1ba087f98f44dac7" title="Clockwise winding.">OBStereo::Clockwise</a>,
<a name="l00147"></a>00147 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7">OBStereo::View</a> view = <a class="code" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7ad67cd67454910029af59ecf137366d0e" title="view from the atom (id parameter) towards the center atom">OBStereo::ViewFrom</a>)
<a name="l00148"></a>00148 {
<a name="l00149"></a>00149 <span class="keywordflow">if</span> (cfg.from == <a class="code" href="structOpenBabel_1_1OBStereo.shtml#aba01db17f4a2bfbc3db60dc172972a25a7295d9aeb6e0e6f3a5b77aa0ce7ed0db" title="No Ref set (invalid Ref)">OBStereo::NoRef</a>) {
<a name="l00150"></a>00150 <a class="code" href="namespaceOpenBabel.shtml#a394eef44b3dd6a9174067715712c2d16" title="Global OBMessageHandler error handler.">obErrorLog</a>.<a class="code" href="classOpenBabel_1_1OBMessageHandler.shtml#a2482566201934523c4631d85b1214a70" title="Throw an error with an already-formatted OBError object.">ThrowError</a>(__FUNCTION__,
<a name="l00151"></a>00151 <span class="stringliteral">"OBTetraNonPlanarStereo::ToConfig : Invalid from in ConfigType struct."</span>, <a class="code" href="namespaceOpenBabel.shtml#acf195409ac7024002db5c178f20862d9afbf66ee4ae8ad04bc5003a16aa9b2b77" title="for critical errors (e.g., cannot read a file)">obError</a>);
<a name="l00152"></a>00152 <span class="keywordflow">return</span> ConfigType();
<a name="l00153"></a>00153 }
<a name="l00154"></a>00154 <span class="keywordflow">if</span> (cfg.refs.size() != 3) {
<a name="l00155"></a>00155 <a class="code" href="namespaceOpenBabel.shtml#a394eef44b3dd6a9174067715712c2d16" title="Global OBMessageHandler error handler.">obErrorLog</a>.<a class="code" href="classOpenBabel_1_1OBMessageHandler.shtml#a2482566201934523c4631d85b1214a70" title="Throw an error with an already-formatted OBError object.">ThrowError</a>(__FUNCTION__,
<a name="l00156"></a>00156 <span class="stringliteral">"OBTetraNonPlanarStereo::ToConfig : Invalid refs size."</span>, <a class="code" href="namespaceOpenBabel.shtml#acf195409ac7024002db5c178f20862d9afbf66ee4ae8ad04bc5003a16aa9b2b77" title="for critical errors (e.g., cannot read a file)">obError</a>);
<a name="l00157"></a>00157 <span class="keywordflow">return</span> ConfigType();
<a name="l00158"></a>00158 }
<a name="l00159"></a>00159
<a name="l00160"></a>00160 <span class="comment">// copy the internal refs</span>
<a name="l00161"></a>00161 ConfigType result = cfg;
<a name="l00162"></a>00162 result.from = from_or_towards;
<a name="l00163"></a>00163 result.winding = winding;
<a name="l00164"></a>00164 result.view = view;
<a name="l00165"></a>00165
<a name="l00166"></a>00166 <span class="comment">// keep track of the permuations by using the oddness</span>
<a name="l00167"></a>00167 <span class="keywordtype">bool</span> odd = <span class="keyword">false</span>;
<a name="l00168"></a>00168
<a name="l00169"></a>00169 <span class="comment">// find id</span>
<a name="l00170"></a>00170 <span class="keywordflow">if</span> (cfg.from != from_or_towards) {
<a name="l00171"></a>00171 <span class="comment">// move id to front and remove it = 1 permutation</span>
<a name="l00172"></a>00172 <span class="keywordflow">for</span> (<span class="keywordtype">int</span> i = 0; i < 3; ++i) {
<a name="l00173"></a>00173 <span class="keywordflow">if</span> (cfg.refs.at(i) == from_or_towards) {
<a name="l00174"></a>00174 result.refs[i] = cfg.from;
<a name="l00175"></a>00175 <span class="keywordflow">break</span>;
<a name="l00176"></a>00176 }
<a name="l00177"></a>00177 }
<a name="l00178"></a>00178 <span class="comment">// 1 permutation perfromed --> odd = true</span>
<a name="l00179"></a>00179 odd = <span class="keyword">true</span>;
<a name="l00180"></a>00180 }
<a name="l00181"></a>00181
<a name="l00182"></a>00182 <span class="comment">// clockwise <-> anti-clockwise : odd = true</span>
<a name="l00183"></a>00183 <span class="keywordflow">if</span> (winding == cfg.winding)
<a name="l00184"></a>00184 odd = !odd;
<a name="l00185"></a>00185 <span class="comment">// ViewFrom <-> ViewTowards : odd = true</span>
<a name="l00186"></a>00186 <span class="keywordflow">if</span> (view == cfg.view)
<a name="l00187"></a>00187 odd = !odd;
<a name="l00188"></a>00188
<a name="l00189"></a>00189 <span class="comment">// make sure we actually found id</span>
<a name="l00190"></a>00190 <span class="keywordflow">if</span> (result.refs.size() == 3) {
<a name="l00191"></a>00191 <span class="keywordflow">if</span> (odd)
<a name="l00192"></a>00192 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a91f98766fb3dc116169a4871f8b153cd">OBStereo::Permutate</a>(result.refs, 1, 2);
<a name="l00193"></a>00193 <span class="keywordflow">return</span> result;
<a name="l00194"></a>00194 }
<a name="l00195"></a>00195
<a name="l00196"></a>00196 <a class="code" href="namespaceOpenBabel.shtml#a394eef44b3dd6a9174067715712c2d16" title="Global OBMessageHandler error handler.">obErrorLog</a>.<a class="code" href="classOpenBabel_1_1OBMessageHandler.shtml#a2482566201934523c4631d85b1214a70" title="Throw an error with an already-formatted OBError object.">ThrowError</a>(__FUNCTION__,
<a name="l00197"></a>00197 <span class="stringliteral">"OBTetraNonPlanarStereo::ToConfig : Parameter id not found in internal refs."</span>, <a class="code" href="namespaceOpenBabel.shtml#acf195409ac7024002db5c178f20862d9afbf66ee4ae8ad04bc5003a16aa9b2b77" title="for critical errors (e.g., cannot read a file)">obError</a>);
<a name="l00198"></a>00198 <span class="keywordflow">return</span> result;
<a name="l00199"></a>00199 }
<a name="l00203"></a>00203 <span class="keyword">template</span> <<span class="keyword">typename</span> ConfigType>
<a name="l00204"></a><a class="code" href="classOpenBabel_1_1OBTetraNonPlanarStereo.shtml#a2bcce1b06cf3b4bedda017788b670561">00204</a> <span class="keyword">static</span> <span class="keywordtype">void</span> ChangeWinding(ConfigType &cfg)
<a name="l00205"></a>00205 {
<a name="l00206"></a>00206 cfg.winding = (cfg.winding == <a class="code" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31adc82829d52b935bb1ba087f98f44dac7" title="Clockwise winding.">OBStereo::Clockwise</a>) ? <a class="code" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31a6bf12c9b9fea555c370c5f75629cd609" title="AntiClockwise winding (or CounterClockwise)">OBStereo::AntiClockwise</a> : <a class="code" href="structOpenBabel_1_1OBStereo.shtml#ac3e0e8e3a194037cdf6103a95a1c6d31adc82829d52b935bb1ba087f98f44dac7" title="Clockwise winding.">OBStereo::Clockwise</a>;
<a name="l00207"></a>00207 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a91f98766fb3dc116169a4871f8b153cd">OBStereo::Permutate</a>(cfg.refs, 1, 2);
<a name="l00208"></a>00208 }
<a name="l00212"></a>00212 <span class="keyword">template</span> <<span class="keyword">typename</span> ConfigType>
<a name="l00213"></a><a class="code" href="classOpenBabel_1_1OBTetraNonPlanarStereo.shtml#a7b6468e32f45ddd869bb6562e48932ba">00213</a> <span class="keyword">static</span> <span class="keywordtype">void</span> ChangeView(ConfigType &cfg)
<a name="l00214"></a>00214 {
<a name="l00215"></a>00215 cfg.view = (cfg.view == <a class="code" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7ad67cd67454910029af59ecf137366d0e" title="view from the atom (id parameter) towards the center atom">OBStereo::ViewFrom</a>) ? <a class="code" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7a82407be1a15d633a8bf5df6eaecad155" title="view from center atom towards the atom (id paramater)">OBStereo::ViewTowards</a> : <a class="code" href="structOpenBabel_1_1OBStereo.shtml#af1dfb9e747d80437422fdb5fba87c2c7ad67cd67454910029af59ecf137366d0e" title="view from the atom (id parameter) towards the center atom">OBStereo::ViewFrom</a>;
<a name="l00216"></a>00216 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a91f98766fb3dc116169a4871f8b153cd">OBStereo::Permutate</a>(cfg.refs, 1, 2);
<a name="l00217"></a>00217 }
<a name="l00221"></a>00221 <span class="keyword">template</span> <<span class="keyword">typename</span> ConfigType>
<a name="l00222"></a><a class="code" href="classOpenBabel_1_1OBTetraNonPlanarStereo.shtml#aae41e67e3acadf06788b04ab7252e0e8">00222</a> <span class="keyword">static</span> <span class="keywordtype">void</span> Invert(ConfigType &cfg)
<a name="l00223"></a>00223 {
<a name="l00224"></a>00224 <a class="code" href="structOpenBabel_1_1OBStereo.shtml#a91f98766fb3dc116169a4871f8b153cd">OBStereo::Permutate</a>(cfg.refs, 1, 2);
<a name="l00225"></a>00225 }
<a name="l00226"></a>00226 };
<a name="l00227"></a>00227
<a name="l00229"></a>00229
<a name="l00230"></a>00230 }
<a name="l00231"></a>00231
<a name="l00232"></a>00232 <span class="preprocessor">#endif</span>
<a name="l00233"></a>00233 <span class="preprocessor"></span>
</pre></div></div>
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