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<a href="unitcell_8hh.html">Go to the documentation of this file.</a><div class="fragment"><div class="line"><a name="l00001"></a><span class="lineno"> 1</span>&#160;<span class="comment">// Voro++, a 3D cell-based Voronoi library</span></div>
<div class="line"><a name="l00002"></a><span class="lineno"> 2</span>&#160;<span class="comment">//</span></div>
<div class="line"><a name="l00003"></a><span class="lineno"> 3</span>&#160;<span class="comment">// Author : Chris H. Rycroft (LBL / UC Berkeley)</span></div>
<div class="line"><a name="l00004"></a><span class="lineno"> 4</span>&#160;<span class="comment">// Email : chr@alum.mit.edu</span></div>
<div class="line"><a name="l00005"></a><span class="lineno"> 5</span>&#160;<span class="comment">// Date : August 30th 2011</span></div>
<div class="line"><a name="l00006"></a><span class="lineno"> 6</span>&#160;<span class="comment"></span></div>
<div class="line"><a name="l00007"></a><span class="lineno"> 7</span>&#160;<span class="comment">/** \file unitcell.hh</span></div>
<div class="line"><a name="l00008"></a><span class="lineno"> 8</span>&#160;<span class="comment"> * \brief Header file for the unitcell class. */</span></div>
<div class="line"><a name="l00009"></a><span class="lineno"> 9</span>&#160;</div>
<div class="line"><a name="l00010"></a><span class="lineno"> 10</span>&#160;<span class="preprocessor">#ifndef VOROPP_UNITCELL_HH</span></div>
<div class="line"><a name="l00011"></a><span class="lineno"> 11</span>&#160;<span class="preprocessor"></span><span class="preprocessor">#define VOROPP_UNITCELL_HH</span></div>
<div class="line"><a name="l00012"></a><span class="lineno"> 12</span>&#160;<span class="preprocessor"></span></div>
<div class="line"><a name="l00013"></a><span class="lineno"> 13</span>&#160;<span class="preprocessor">#include &lt;vector&gt;</span></div>
<div class="line"><a name="l00014"></a><span class="lineno"> 14</span>&#160;</div>
<div class="line"><a name="l00015"></a><span class="lineno"> 15</span>&#160;<span class="preprocessor">#include &quot;<a class="code" href="config_8hh.html" title="Master configuration file for setting various compile-time options.">config.hh</a>&quot;</span></div>
<div class="line"><a name="l00016"></a><span class="lineno"> 16</span>&#160;<span class="preprocessor">#include &quot;<a class="code" href="cell_8hh.html" title="Header file for the voronoicell and related classes.">cell.hh</a>&quot;</span></div>
<div class="line"><a name="l00017"></a><span class="lineno"> 17</span>&#160;</div>
<div class="line"><a name="l00018"></a><span class="lineno"> 18</span>&#160;<span class="keyword">namespace </span>voro {</div>
<div class="line"><a name="l00019"></a><span class="lineno"> 19</span>&#160;<span class="comment"></span></div>
<div class="line"><a name="l00020"></a><span class="lineno"> 20</span>&#160;<span class="comment">/** \brief Class for computation of the unit Voronoi cell associated with</span></div>
<div class="line"><a name="l00021"></a><span class="lineno"> 21</span>&#160;<span class="comment"> * a 3D non-rectangular periodic domain. */</span></div>
<div class="line"><a name="l00022"></a><span class="lineno"><a class="code" href="classvoro_1_1unitcell.html"> 22</a></span>&#160;<span class="keyword">class </span><a class="code" href="classvoro_1_1unitcell.html" title="Class for computation of the unit Voronoi cell associated with a 3D non-rectangular periodic domain...">unitcell</a> {</div>
<div class="line"><a name="l00023"></a><span class="lineno"> 23</span>&#160; <span class="keyword">public</span>:<span class="comment"></span></div>
<div class="line"><a name="l00024"></a><span class="lineno"> 24</span>&#160;<span class="comment"> /** The x coordinate of the first vector defining the periodic</span></div>
<div class="line"><a name="l00025"></a><span class="lineno"> 25</span>&#160;<span class="comment"> * domain. */</span></div>
<div class="line"><a name="l00026"></a><span class="lineno"><a class="code" href="classvoro_1_1unitcell.html#aba3ac9d30b539fb0017799555199c2df"> 26</a></span>&#160; <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code" href="classvoro_1_1unitcell.html#aba3ac9d30b539fb0017799555199c2df">bx</a>;<span class="comment"></span></div>
<div class="line"><a name="l00027"></a><span class="lineno"> 27</span>&#160;<span class="comment"> /** The x coordinate of the second vector defining the periodic</span></div>
<div class="line"><a name="l00028"></a><span class="lineno"> 28</span>&#160;<span class="comment"> * domain. */</span></div>
<div class="line"><a name="l00029"></a><span class="lineno"><a class="code" href="classvoro_1_1unitcell.html#a572a7b91539af3c0707b6caccbf15f35"> 29</a></span>&#160; <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code" href="classvoro_1_1unitcell.html#a572a7b91539af3c0707b6caccbf15f35">bxy</a>;<span class="comment"></span></div>
<div class="line"><a name="l00030"></a><span class="lineno"> 30</span>&#160;<span class="comment"> /** The y coordinate of the second vector defining the periodic</span></div>
<div class="line"><a name="l00031"></a><span class="lineno"> 31</span>&#160;<span class="comment"> * domain. */</span></div>
<div class="line"><a name="l00032"></a><span class="lineno"><a class="code" href="classvoro_1_1unitcell.html#abaca9a0c853b9a53f164a2fbee783f83"> 32</a></span>&#160; <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code" href="classvoro_1_1unitcell.html#abaca9a0c853b9a53f164a2fbee783f83">by</a>;<span class="comment"></span></div>
<div class="line"><a name="l00033"></a><span class="lineno"> 33</span>&#160;<span class="comment"> /** The x coordinate of the third vector defining the periodic</span></div>
<div class="line"><a name="l00034"></a><span class="lineno"> 34</span>&#160;<span class="comment"> * domain. */</span></div>
<div class="line"><a name="l00035"></a><span class="lineno"><a class="code" href="classvoro_1_1unitcell.html#a000adf05e666f0fb4f57dbe8ca5b51db"> 35</a></span>&#160; <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code" href="classvoro_1_1unitcell.html#a000adf05e666f0fb4f57dbe8ca5b51db">bxz</a>;<span class="comment"></span></div>
<div class="line"><a name="l00036"></a><span class="lineno"> 36</span>&#160;<span class="comment"> /** The y coordinate of the third vector defining the periodic</span></div>
<div class="line"><a name="l00037"></a><span class="lineno"> 37</span>&#160;<span class="comment"> * domain. */</span></div>
<div class="line"><a name="l00038"></a><span class="lineno"><a class="code" href="classvoro_1_1unitcell.html#a434c1a7cd8ba84d4ad09845a1a0ddb5b"> 38</a></span>&#160; <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code" href="classvoro_1_1unitcell.html#a434c1a7cd8ba84d4ad09845a1a0ddb5b">byz</a>;<span class="comment"></span></div>
<div class="line"><a name="l00039"></a><span class="lineno"> 39</span>&#160;<span class="comment"> /** The z coordinate of the third vector defining the periodic</span></div>
<div class="line"><a name="l00040"></a><span class="lineno"> 40</span>&#160;<span class="comment"> * domain. */</span></div>
<div class="line"><a name="l00041"></a><span class="lineno"><a class="code" href="classvoro_1_1unitcell.html#a30bf0a4a6bff808301aa424683eb0481"> 41</a></span>&#160; <span class="keyword">const</span> <span class="keywordtype">double</span> <a class="code" href="classvoro_1_1unitcell.html#a30bf0a4a6bff808301aa424683eb0481">bz</a>;<span class="comment"></span></div>
<div class="line"><a name="l00042"></a><span class="lineno"> 42</span>&#160;<span class="comment"> /** The computed unit Voronoi cell corresponding the given</span></div>
<div class="line"><a name="l00043"></a><span class="lineno"> 43</span>&#160;<span class="comment"> * 3D non-rectangular periodic domain geometry. */</span></div>
<div class="line"><a name="l00044"></a><span class="lineno"><a class="code" href="classvoro_1_1unitcell.html#a0844f70778cc7b19024ed28a2c7ad02c"> 44</a></span>&#160; <a class="code" href="classvoro_1_1voronoicell.html" title="Extension of the voronoicell_base class to represent a Voronoi cell without neighbor information...">voronoicell</a> <a class="code" href="classvoro_1_1unitcell.html#a0844f70778cc7b19024ed28a2c7ad02c">unit_voro</a>;</div>
<div class="line"><a name="l00045"></a><span class="lineno"> 45</span>&#160; <a class="code" href="classvoro_1_1unitcell.html#abbeb66edf9e36476cf47bee76ce8d9fc">unitcell</a>(<span class="keywordtype">double</span> bx_,<span class="keywordtype">double</span> bxy_,<span class="keywordtype">double</span> by_,<span class="keywordtype">double</span> bxz_,<span class="keywordtype">double</span> byz_,<span class="keywordtype">double</span> bz_);<span class="comment"></span></div>
<div class="line"><a name="l00046"></a><span class="lineno"> 46</span>&#160;<span class="comment"> /** Draws an outline of the domain in Gnuplot format.</span></div>
<div class="line"><a name="l00047"></a><span class="lineno"> 47</span>&#160;<span class="comment"> * \param[in] filename the filename to write to. */</span></div>
<div class="line"><a name="l00048"></a><span class="lineno"><a class="code" href="classvoro_1_1unitcell.html#a630c635fd21cdd4e50bab118a4dadb13"> 48</a></span>&#160; <span class="keyword">inline</span> <span class="keywordtype">void</span> <a class="code" href="classvoro_1_1unitcell.html#a630c635fd21cdd4e50bab118a4dadb13">draw_domain_gnuplot</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>* filename) {</div>
<div class="line"><a name="l00049"></a><span class="lineno"> 49</span>&#160; FILE *fp(safe_fopen(filename,<span class="stringliteral">&quot;w&quot;</span>));</div>
<div class="line"><a name="l00050"></a><span class="lineno"> 50</span>&#160; <a class="code" href="classvoro_1_1unitcell.html#a630c635fd21cdd4e50bab118a4dadb13">draw_domain_gnuplot</a>(fp);</div>
<div class="line"><a name="l00051"></a><span class="lineno"> 51</span>&#160; fclose(fp);</div>
<div class="line"><a name="l00052"></a><span class="lineno"> 52</span>&#160; }</div>
<div class="line"><a name="l00053"></a><span class="lineno"> 53</span>&#160; <span class="keywordtype">void</span> <a class="code" href="classvoro_1_1unitcell.html#a630c635fd21cdd4e50bab118a4dadb13">draw_domain_gnuplot</a>(FILE *fp=stdout);<span class="comment"></span></div>
<div class="line"><a name="l00054"></a><span class="lineno"> 54</span>&#160;<span class="comment"> /** Draws an outline of the domain in Gnuplot format.</span></div>
<div class="line"><a name="l00055"></a><span class="lineno"> 55</span>&#160;<span class="comment"> * \param[in] filename the filename to write to. */</span></div>
<div class="line"><a name="l00056"></a><span class="lineno"><a class="code" href="classvoro_1_1unitcell.html#af476fca3dcc658abe2796aa9613f67bc"> 56</a></span>&#160; <span class="keyword">inline</span> <span class="keywordtype">void</span> <a class="code" href="classvoro_1_1unitcell.html#af476fca3dcc658abe2796aa9613f67bc">draw_domain_pov</a>(<span class="keyword">const</span> <span class="keywordtype">char</span>* filename) {</div>
<div class="line"><a name="l00057"></a><span class="lineno"> 57</span>&#160; FILE *fp(safe_fopen(filename,<span class="stringliteral">&quot;w&quot;</span>));</div>
<div class="line"><a name="l00058"></a><span class="lineno"> 58</span>&#160; <a class="code" href="classvoro_1_1unitcell.html#af476fca3dcc658abe2796aa9613f67bc">draw_domain_pov</a>(fp);</div>
<div class="line"><a name="l00059"></a><span class="lineno"> 59</span>&#160; fclose(fp);</div>
<div class="line"><a name="l00060"></a><span class="lineno"> 60</span>&#160; }</div>
<div class="line"><a name="l00061"></a><span class="lineno"> 61</span>&#160; <span class="keywordtype">void</span> <a class="code" href="classvoro_1_1unitcell.html#af476fca3dcc658abe2796aa9613f67bc">draw_domain_pov</a>(FILE *fp=stdout);</div>
<div class="line"><a name="l00062"></a><span class="lineno"> 62</span>&#160; <span class="keywordtype">bool</span> <a class="code" href="classvoro_1_1unitcell.html#acc445d2a964296dfca277e03fdc63ebd">intersects_image</a>(<span class="keywordtype">double</span> dx,<span class="keywordtype">double</span> dy,<span class="keywordtype">double</span> dz,<span class="keywordtype">double</span> &amp;vol);</div>
<div class="line"><a name="l00063"></a><span class="lineno"> 63</span>&#160; <span class="keywordtype">void</span> <a class="code" href="classvoro_1_1unitcell.html#a15d4e5b0f906bba383b27d38497ec68d">images</a>(std::vector&lt;int&gt; &amp;vi,std::vector&lt;double&gt; &amp;vd);</div>
<div class="line"><a name="l00064"></a><span class="lineno"> 64</span>&#160; <span class="keyword">protected</span>:<span class="comment"></span></div>
<div class="line"><a name="l00065"></a><span class="lineno"> 65</span>&#160;<span class="comment"> /** The maximum y-coordinate that could possibly cut the</span></div>
<div class="line"><a name="l00066"></a><span class="lineno"> 66</span>&#160;<span class="comment"> * computed unit Voronoi cell. */</span></div>
<div class="line"><a name="l00067"></a><span class="lineno"><a class="code" href="classvoro_1_1unitcell.html#a3f7cebe966d72935971c508fc64902f0"> 67</a></span>&#160; <span class="keywordtype">double</span> <a class="code" href="classvoro_1_1unitcell.html#a3f7cebe966d72935971c508fc64902f0">max_uv_y</a>;<span class="comment"></span></div>
<div class="line"><a name="l00068"></a><span class="lineno"> 68</span>&#160;<span class="comment"> /** The maximum z-coordinate that could possibly cut the</span></div>
<div class="line"><a name="l00069"></a><span class="lineno"> 69</span>&#160;<span class="comment"> * computed unit Voronoi cell. */</span></div>
<div class="line"><a name="l00070"></a><span class="lineno"><a class="code" href="classvoro_1_1unitcell.html#a3ac0618230ffa0a382469530f97844e6"> 70</a></span>&#160; <span class="keywordtype">double</span> <a class="code" href="classvoro_1_1unitcell.html#a3ac0618230ffa0a382469530f97844e6">max_uv_z</a>;</div>
<div class="line"><a name="l00071"></a><span class="lineno"> 71</span>&#160; <span class="keyword">private</span>:</div>
<div class="line"><a name="l00072"></a><span class="lineno"> 72</span>&#160; <span class="keyword">inline</span> <span class="keywordtype">void</span> unit_voro_apply(<span class="keywordtype">int</span> i,<span class="keywordtype">int</span> j,<span class="keywordtype">int</span> k);</div>
<div class="line"><a name="l00073"></a><span class="lineno"> 73</span>&#160; <span class="keywordtype">bool</span> unit_voro_intersect(<span class="keywordtype">int</span> l);</div>
<div class="line"><a name="l00074"></a><span class="lineno"> 74</span>&#160; <span class="keyword">inline</span> <span class="keywordtype">bool</span> unit_voro_test(<span class="keywordtype">int</span> i,<span class="keywordtype">int</span> j,<span class="keywordtype">int</span> k);</div>
<div class="line"><a name="l00075"></a><span class="lineno"> 75</span>&#160;};</div>
<div class="line"><a name="l00076"></a><span class="lineno"> 76</span>&#160;</div>
<div class="line"><a name="l00077"></a><span class="lineno"> 77</span>&#160;}</div>
<div class="line"><a name="l00078"></a><span class="lineno"> 78</span>&#160;</div>
<div class="line"><a name="l00079"></a><span class="lineno"> 79</span>&#160;<span class="preprocessor">#endif</span></div>
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