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distrib > Mandriva > 2010.0 > i586 > media > contrib-release > by-pkgid > f37f2c0b149d5391818dc5157943cda0 > files > 285

gnome-chemistry-utils-devel-0.10.8-3mdv2010.0.i586.rpm

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<h1>crystalline.h</h1><a href="crystalline_8h.html">Go to the documentation of this file.</a><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">// -*- C++ -*-</span>
<a name="l00002"></a>00002 
<a name="l00003"></a>00003 <span class="comment">/* </span>
<a name="l00004"></a>00004 <span class="comment"> * Gnome Chemistry Utils</span>
<a name="l00005"></a>00005 <span class="comment"> * crystalline.h </span>
<a name="l00006"></a>00006 <span class="comment"> *</span>
<a name="l00007"></a>00007 <span class="comment"> * Copyright (C) 2002-2008 Jean Bréfort &lt;jean.brefort@normalesup.org&gt;</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 </span>
<a name="l00010"></a>00010 <span class="comment"> * modify it under the terms of the GNU General Public License as </span>
<a name="l00011"></a>00011 <span class="comment"> * published by the Free Software Foundation; either version 2 of the</span>
<a name="l00012"></a>00012 <span class="comment"> * License, or (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 St, Fifth Floor, Boston, MA  02110-1301</span>
<a name="l00022"></a>00022 <span class="comment"> * USA</span>
<a name="l00023"></a>00023 <span class="comment"> */</span>
<a name="l00024"></a>00024 
<a name="l00025"></a>00025 <span class="preprocessor">#ifndef CRYSTAL_LINE_H</span>
<a name="l00026"></a>00026 <span class="preprocessor"></span><span class="preprocessor">#define CRYSTAL_LINE_H</span>
<a name="l00027"></a>00027 <span class="preprocessor"></span>
<a name="l00028"></a>00028 <span class="preprocessor">#include &lt;libxml/parser.h&gt;</span>
<a name="l00029"></a>00029 <span class="preprocessor">#include &lt;list&gt;</span>
<a name="l00030"></a>00030 
<a name="l00032"></a>00032 <span class="keyword">namespace </span>gcu
<a name="l00033"></a>00033 {
<a name="l00034"></a>00034 
<a name="l00043"></a><a class="code" href="namespacegcu.html#a437f72e69415a9b3aef5bbc90977feca">00043</a> <span class="keyword">enum</span> <a class="code" href="namespacegcu.html#a437f72e69415a9b3aef5bbc90977feca">CrystalLineType</a>
<a name="l00044"></a>00044 {
<a name="l00045"></a>00045         edges = 0,
<a name="l00046"></a>00046         diagonals,
<a name="l00047"></a>00047         medians,
<a name="l00048"></a>00048         normal,
<a name="l00049"></a>00049         unique
<a name="l00050"></a>00050 };
<a name="l00051"></a>00051 
<a name="l00055"></a><a class="code" href="classgcu_1_1CrystalLine.html">00055</a> <span class="keyword">class </span><a class="code" href="classgcu_1_1CrystalLine.html">CrystalLine</a>
<a name="l00056"></a>00056 {
<a name="l00057"></a>00057 <span class="keyword">public</span>:
<a name="l00061"></a>00061         <a class="code" href="classgcu_1_1CrystalLine.html#a8602796b073749770e31c3ef7581411d">CrystalLine</a> ();
<a name="l00065"></a>00065         <span class="keyword">virtual</span> <a class="code" href="classgcu_1_1CrystalLine.html#a4d3aafb1bcfdaae0eb32c45688cf66ae">~CrystalLine</a> ();
<a name="l00066"></a>00066 
<a name="l00067"></a>00067 <span class="keyword">public</span> :
<a name="l00084"></a>00084         <a class="code" href="classgcu_1_1CrystalLine.html#a8602796b073749770e31c3ef7581411d">CrystalLine</a> (<a class="code" href="namespacegcu.html#a437f72e69415a9b3aef5bbc90977feca">CrystalLineType</a> <a class="code" href="classgcu_1_1CrystalLine.html#aafb5e87bf3e5510c03d09dcbe0f62331">Type</a>, <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#ad7308a13af96b9c3c1aaff910701f1d3">X1</a>, <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a21faeda9cf8a1a4255fcf7162e14a86c">Y1</a>, <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a8521a3a4fb059338d653d1592afaef57">Z1</a>, <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#ae296fe2f253458585e7ee6582b62805d">X2</a>, <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#ac82b031cc29352d70b54eac86d0271ef">Y2</a>, <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a6ee91f77aaf6520f20f912e2427668cb">Z2</a>, <span class="keywordtype">double</span> r, <span class="keywordtype">float</span> red, <span class="keywordtype">float</span> green, <span class="keywordtype">float</span> blue, <span class="keywordtype">float</span> alpha);
<a name="l00090"></a>00090         <a class="code" href="classgcu_1_1CrystalLine.html#a8602796b073749770e31c3ef7581411d">CrystalLine</a> (<a class="code" href="classgcu_1_1CrystalLine.html">CrystalLine</a>&amp; clLine);
<a name="l00097"></a>00097         <a class="code" href="classgcu_1_1CrystalLine.html">CrystalLine</a>&amp; <a class="code" href="classgcu_1_1CrystalLine.html#a560d9fd812ff0f6ee31c391cac1a43a0">operator= </a>(<a class="code" href="classgcu_1_1CrystalLine.html">CrystalLine</a>&amp; clLine);
<a name="l00098"></a>00098 
<a name="l00102"></a><a class="code" href="classgcu_1_1CrystalLine.html#ad7308a13af96b9c3c1aaff910701f1d3">00102</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#ad7308a13af96b9c3c1aaff910701f1d3">X1</a> (<span class="keywordtype">void</span>) {<span class="keywordflow">return</span> <a class="code" href="classgcu_1_1CrystalLine.html#a30c20279f84603e5d9adf02e6b62b0a0">m_dx</a>;}
<a name="l00106"></a><a class="code" href="classgcu_1_1CrystalLine.html#a21faeda9cf8a1a4255fcf7162e14a86c">00106</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a21faeda9cf8a1a4255fcf7162e14a86c">Y1</a> (<span class="keywordtype">void</span>) {<span class="keywordflow">return</span> <a class="code" href="classgcu_1_1CrystalLine.html#ac509f00d566609bea0ee68968c60638d">m_dy</a>;}
<a name="l00110"></a><a class="code" href="classgcu_1_1CrystalLine.html#a8521a3a4fb059338d653d1592afaef57">00110</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a8521a3a4fb059338d653d1592afaef57">Z1</a> (<span class="keywordtype">void</span>) {<span class="keywordflow">return</span> <a class="code" href="classgcu_1_1CrystalLine.html#a940529af85bffe5878e9d7d4c28dc797">m_dz</a>;}
<a name="l00114"></a><a class="code" href="classgcu_1_1CrystalLine.html#ae296fe2f253458585e7ee6582b62805d">00114</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#ae296fe2f253458585e7ee6582b62805d">X2</a> (<span class="keywordtype">void</span>) {<span class="keywordflow">return</span> <a class="code" href="classgcu_1_1CrystalLine.html#a7ec936572f12b5cfd0ecb8abda05c6d4">m_dx2</a>;}
<a name="l00118"></a><a class="code" href="classgcu_1_1CrystalLine.html#ac82b031cc29352d70b54eac86d0271ef">00118</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#ac82b031cc29352d70b54eac86d0271ef">Y2</a> (<span class="keywordtype">void</span>) {<span class="keywordflow">return</span> <a class="code" href="classgcu_1_1CrystalLine.html#a60883270cefb20a23efd1200b1cfeee4">m_dy2</a>;}
<a name="l00122"></a><a class="code" href="classgcu_1_1CrystalLine.html#a6ee91f77aaf6520f20f912e2427668cb">00122</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a6ee91f77aaf6520f20f912e2427668cb">Z2</a> (<span class="keywordtype">void</span>) {<span class="keywordflow">return</span> <a class="code" href="classgcu_1_1CrystalLine.html#ad2695070e1f2c2e136280e36a100ca3b">m_dz2</a>;}
<a name="l00126"></a>00126         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a44cb46d0d50169e8263cc07ad7afde20">Xmax</a> ();
<a name="l00130"></a>00130         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#ab7e23850b99af708acc04a71d23be2de">Ymax</a> ();
<a name="l00134"></a>00134         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a2b8473e381b20670335d709c85e51a31">Zmax</a> ();
<a name="l00138"></a>00138         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#ab0e2a81fea2c3745b9eaf322620ee91b">Xmin</a> ();
<a name="l00142"></a>00142         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a05220d2daf8abb365cb5d5e8a475a756">Ymin</a> ();
<a name="l00146"></a>00146         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#acf8745216c5eda597bdd62b61a7a79a8">Zmin</a> ();
<a name="l00150"></a><a class="code" href="classgcu_1_1CrystalLine.html#aa828c3d29918f7528a2b7c526631df8b">00150</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#aa828c3d29918f7528a2b7c526631df8b">Long</a> () {<span class="keywordflow">return</span> m_dl;}
<a name="l00154"></a><a class="code" href="classgcu_1_1CrystalLine.html#aafb5e87bf3e5510c03d09dcbe0f62331">00154</a>         <a class="code" href="namespacegcu.html#a437f72e69415a9b3aef5bbc90977feca">CrystalLineType</a> <a class="code" href="classgcu_1_1CrystalLine.html#aafb5e87bf3e5510c03d09dcbe0f62331">Type</a> () {<span class="keywordflow">return</span> <a class="code" href="classgcu_1_1CrystalLine.html#a284917947f5d572dfe839d41fcb6569a">m_nType</a>;}
<a name="l00165"></a>00165         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1CrystalLine.html#a3845a35bb89b213a65591b0986554686">SetPosition</a> (<span class="keywordtype">double</span> x, <span class="keywordtype">double</span> y, <span class="keywordtype">double</span> z, <span class="keywordtype">double</span> x1, <span class="keywordtype">double</span> y1, <span class="keywordtype">double</span> z1);
<a name="l00174"></a>00174         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1CrystalLine.html#a66278bfc087c69df828247e7bc4a7f2f">SetColor</a> (<span class="keywordtype">float</span> red, <span class="keywordtype">float</span> green, <span class="keywordtype">float</span> blue, <span class="keywordtype">float</span> alpha);
<a name="l00183"></a>00183         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1CrystalLine.html#a2ada59678ecc4b9f765da1b51c6a077d">GetColor</a> (<span class="keywordtype">double</span> *red, <span class="keywordtype">double</span> *green, <span class="keywordtype">double</span> *blue, <span class="keywordtype">double</span> *alpha);
<a name="l00189"></a>00189         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1CrystalLine.html#a3196899760339b397ae54cd6556f2b7e">SetRadius</a> (<span class="keywordtype">double</span> r);
<a name="l00193"></a><a class="code" href="classgcu_1_1CrystalLine.html#a07f90c3ad422bb6fdd0b21d292d10c6a">00193</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a07f90c3ad422bb6fdd0b21d292d10c6a">GetRadius</a> () {<span class="keywordflow">return</span> <a class="code" href="classgcu_1_1CrystalLine.html#a6f87fdfe48857fd27075efa62f260dd9">m_dr</a>;};
<a name="l00198"></a>00198         <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1CrystalLine.html#a28a7ecea11c870881309d3ff341bf460">operator== </a>(<a class="code" href="classgcu_1_1CrystalLine.html">CrystalLine</a>&amp; clLine);
<a name="l00206"></a>00206         <span class="keyword">virtual</span> <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1CrystalLine.html#a46ab34b734e189c88f264b3b87ccfa4d">Move</a> (<span class="keywordtype">double</span> x, <span class="keywordtype">double</span> y, <span class="keywordtype">double</span> z);
<a name="l00217"></a>00217         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a0997be586638e808d4a3fa8ab8c7d3f3">ScalProd</a> (<span class="keywordtype">int</span> h, <span class="keywordtype">int</span> k, <span class="keywordtype">int</span> l);
<a name="l00222"></a><a class="code" href="classgcu_1_1CrystalLine.html#aea1a1795b0242e6fc07b20e454dfa1f7">00222</a>         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1CrystalLine.html#aea1a1795b0242e6fc07b20e454dfa1f7">Cleave</a> () {<a class="code" href="classgcu_1_1CrystalLine.html#ae82643166490c7ecbb0462be720ca2c4">m_nCleave</a>++;}
<a name="l00235"></a>00235         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1CrystalLine.html#af4a4ab34893d5ec2ec649675e5166cbd">NetToCartesian</a> (<span class="keywordtype">double</span> a, <span class="keywordtype">double</span> b, <span class="keywordtype">double</span> c, <span class="keywordtype">double</span> alpha, <span class="keywordtype">double</span> beta, <span class="keywordtype">double</span> gamma);
<a name="l00248"></a>00248         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a73d49ab7013fb1a713b1631eebca5835">Distance</a> (<span class="keywordtype">double</span> x, <span class="keywordtype">double</span> y, <span class="keywordtype">double</span> z, <span class="keywordtype">bool</span> bFixed);
<a name="l00252"></a><a class="code" href="classgcu_1_1CrystalLine.html#adf0dd0afebc23cc75538d6f669aca7b2">00252</a>         <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1CrystalLine.html#adf0dd0afebc23cc75538d6f669aca7b2">IsCleaved</a> () {<span class="keywordflow">return</span> <a class="code" href="classgcu_1_1CrystalLine.html#ae82643166490c7ecbb0462be720ca2c4">m_nCleave</a> != 0;}
<a name="l00262"></a>00262         <span class="keywordtype">void</span> <a class="code" href="classgcu_1_1CrystalLine.html#a0e897ce36525d7d54927918c9a13f8c7">GetRotation</a> (<span class="keywordtype">double</span>&amp; x, <span class="keywordtype">double</span>&amp; y, <span class="keywordtype">double</span>&amp; z, <span class="keywordtype">double</span>&amp; th);
<a name="l00269"></a>00269         <span class="keyword">virtual</span> xmlNodePtr <a class="code" href="classgcu_1_1CrystalLine.html#a4eff976c611eeca8ceca28ad5aef4507">Save</a> (xmlDocPtr xml) <span class="keyword">const</span>;
<a name="l00275"></a>00275         <span class="keyword">virtual</span> <span class="keywordtype">bool</span> <a class="code" href="classgcu_1_1CrystalLine.html#af1340504106f1e7f67da0b6ffc8b2be0">Load</a> (xmlNodePtr node);
<a name="l00276"></a>00276         
<a name="l00277"></a>00277 <span class="keyword">protected</span> :
<a name="l00281"></a><a class="code" href="classgcu_1_1CrystalLine.html#a29bedc1b9f58595aacd9d2fefed22044">00281</a>         <span class="keywordtype">float</span> <a class="code" href="classgcu_1_1CrystalLine.html#a29bedc1b9f58595aacd9d2fefed22044">m_fBlue</a>;
<a name="l00285"></a><a class="code" href="classgcu_1_1CrystalLine.html#abd9f92db96bd45766f6580f816dcc440">00285</a>         <span class="keywordtype">float</span> <a class="code" href="classgcu_1_1CrystalLine.html#abd9f92db96bd45766f6580f816dcc440">m_fRed</a>;
<a name="l00289"></a><a class="code" href="classgcu_1_1CrystalLine.html#a7952d29e6be2f151d80d453b28cdcb19">00289</a>         <span class="keywordtype">float</span> <a class="code" href="classgcu_1_1CrystalLine.html#a7952d29e6be2f151d80d453b28cdcb19">m_fGreen</a>;
<a name="l00293"></a><a class="code" href="classgcu_1_1CrystalLine.html#a15d63ec0a7bcf32dd59331cdec3358cb">00293</a>         <span class="keywordtype">float</span> <a class="code" href="classgcu_1_1CrystalLine.html#a15d63ec0a7bcf32dd59331cdec3358cb">m_fAlpha</a>;
<a name="l00297"></a><a class="code" href="classgcu_1_1CrystalLine.html#a30c20279f84603e5d9adf02e6b62b0a0">00297</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a30c20279f84603e5d9adf02e6b62b0a0">m_dx</a>;
<a name="l00301"></a><a class="code" href="classgcu_1_1CrystalLine.html#ac509f00d566609bea0ee68968c60638d">00301</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#ac509f00d566609bea0ee68968c60638d">m_dy</a>;
<a name="l00305"></a><a class="code" href="classgcu_1_1CrystalLine.html#a940529af85bffe5878e9d7d4c28dc797">00305</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a940529af85bffe5878e9d7d4c28dc797">m_dz</a>;
<a name="l00309"></a><a class="code" href="classgcu_1_1CrystalLine.html#a7ec936572f12b5cfd0ecb8abda05c6d4">00309</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a7ec936572f12b5cfd0ecb8abda05c6d4">m_dx2</a>;
<a name="l00313"></a><a class="code" href="classgcu_1_1CrystalLine.html#a60883270cefb20a23efd1200b1cfeee4">00313</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a60883270cefb20a23efd1200b1cfeee4">m_dy2</a>;
<a name="l00317"></a><a class="code" href="classgcu_1_1CrystalLine.html#ad2695070e1f2c2e136280e36a100ca3b">00317</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#ad2695070e1f2c2e136280e36a100ca3b">m_dz2</a>;
<a name="l00321"></a><a class="code" href="classgcu_1_1CrystalLine.html#a6f87fdfe48857fd27075efa62f260dd9">00321</a>         <span class="keywordtype">double</span> <a class="code" href="classgcu_1_1CrystalLine.html#a6f87fdfe48857fd27075efa62f260dd9">m_dr</a>;
<a name="l00327"></a><a class="code" href="classgcu_1_1CrystalLine.html#ae82643166490c7ecbb0462be720ca2c4">00327</a>         <span class="keywordtype">int</span> <a class="code" href="classgcu_1_1CrystalLine.html#ae82643166490c7ecbb0462be720ca2c4">m_nCleave</a>; <span class="comment">//0 if not cleaved</span>
<a name="l00336"></a><a class="code" href="classgcu_1_1CrystalLine.html#a284917947f5d572dfe839d41fcb6569a">00336</a> <span class="comment"></span>        <a class="code" href="namespacegcu.html#a437f72e69415a9b3aef5bbc90977feca">CrystalLineType</a> <a class="code" href="classgcu_1_1CrystalLine.html#a284917947f5d572dfe839d41fcb6569a">m_nType</a>;
<a name="l00337"></a>00337 
<a name="l00338"></a>00338 <span class="keyword">private</span>:
<a name="l00339"></a>00339         <span class="keywordtype">double</span> m_dl;
<a name="l00340"></a>00340         <span class="keywordtype">double</span> m_dxrot;
<a name="l00341"></a>00341         <span class="keywordtype">double</span> m_dyrot;
<a name="l00342"></a>00342         <span class="keywordtype">double</span> m_darot;<span class="comment">//rotation axis coordinates (z = 0) and angle</span>
<a name="l00343"></a>00343 };
<a name="l00344"></a>00344 
<a name="l00348"></a><a class="code" href="namespacegcu.html#ab3e2f3b0e7d34f610b07bda8522104af">00348</a> <span class="keyword">typedef</span> std::list&lt;CrystalLine*&gt; <a class="code" href="namespacegcu.html#ab3e2f3b0e7d34f610b07bda8522104af">CrystalLineList</a>;
<a name="l00349"></a>00349 
<a name="l00353"></a>00353 <span class="keyword">extern</span> <span class="keywordtype">char</span> <span class="keyword">const</span> *<a class="code" href="namespacegcu.html#ac366242838ffed941a1ddc5d9a80124f">LineTypeName</a>[];
<a name="l00354"></a>00354 
<a name="l00355"></a>00355 }<span class="comment">// namespace gcu</span>
<a name="l00356"></a>00356 
<a name="l00357"></a>00357 <span class="preprocessor">#endif // CRYSTAL_BOND_H</span>
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