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<h1>storage.h</h1><div class="fragment"><pre class="fragment"><a name="l00001"></a>00001 <span class="comment">//</span>
<a name="l00002"></a>00002 <span class="comment">// storage.h</span>
<a name="l00003"></a>00003 <span class="comment">//</span>
<a name="l00004"></a>00004 <span class="comment">// Copyright (C) 1996 Limit Point Systems, Inc.</span>
<a name="l00005"></a>00005 <span class="comment">//</span>
<a name="l00006"></a>00006 <span class="comment">// Author: Curtis Janssen <cljanss@limitpt.com></span>
<a name="l00007"></a>00007 <span class="comment">// Maintainer: LPS</span>
<a name="l00008"></a>00008 <span class="comment">//</span>
<a name="l00009"></a>00009 <span class="comment">// This file is part of the SC Toolkit.</span>
<a name="l00010"></a>00010 <span class="comment">//</span>
<a name="l00011"></a>00011 <span class="comment">// The SC Toolkit is free software; you can redistribute it and/or modify</span>
<a name="l00012"></a>00012 <span class="comment">// it under the terms of the GNU Library General Public License as published by</span>
<a name="l00013"></a>00013 <span class="comment">// the Free Software Foundation; either version 2, or (at your option)</span>
<a name="l00014"></a>00014 <span class="comment">// any later version.</span>
<a name="l00015"></a>00015 <span class="comment">//</span>
<a name="l00016"></a>00016 <span class="comment">// The SC Toolkit is distributed in the hope that it will be useful,</span>
<a name="l00017"></a>00017 <span class="comment">// but WITHOUT ANY WARRANTY; without even the implied warranty of</span>
<a name="l00018"></a>00018 <span class="comment">// MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the</span>
<a name="l00019"></a>00019 <span class="comment">// GNU Library General Public License for more details.</span>
<a name="l00020"></a>00020 <span class="comment">//</span>
<a name="l00021"></a>00021 <span class="comment">// You should have received a copy of the GNU Library General Public License</span>
<a name="l00022"></a>00022 <span class="comment">// along with the SC Toolkit; see the file COPYING.LIB. If not, write to</span>
<a name="l00023"></a>00023 <span class="comment">// the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.</span>
<a name="l00024"></a>00024 <span class="comment">//</span>
<a name="l00025"></a>00025 <span class="comment">// The U.S. Government is granted a limited license as per AL 91-7.</span>
<a name="l00026"></a>00026 <span class="comment">//</span>
<a name="l00027"></a>00027
<a name="l00028"></a>00028 <span class="preprocessor">#ifndef _chemistry_qc_intv3_storage_h</span>
<a name="l00029"></a>00029 <span class="preprocessor"></span><span class="preprocessor">#define _chemistry_qc_intv3_storage_h</span>
<a name="l00030"></a>00030 <span class="preprocessor"></span>
<a name="l00031"></a>00031 <span class="preprocessor">#ifdef __GNUC__</span>
<a name="l00032"></a>00032 <span class="preprocessor"></span><span class="preprocessor">#pragma interface</span>
<a name="l00033"></a>00033 <span class="preprocessor"></span><span class="preprocessor">#endif</span>
<a name="l00034"></a>00034 <span class="preprocessor"></span>
<a name="l00035"></a>00035 <span class="preprocessor">#ifdef __cplusplus</span>
<a name="l00036"></a>00036 <span class="preprocessor"></span>
<a name="l00037"></a>00037 <span class="preprocessor">#include <stddef.h></span>
<a name="l00038"></a>00038 <span class="preprocessor">#include <util/class/class.h></span>
<a name="l00039"></a>00039 <span class="preprocessor">#include <util/keyval/keyval.h></span>
<a name="l00040"></a>00040 <span class="preprocessor">#include <util/container/eavlmmap.h></span>
<a name="l00041"></a>00041
<a name="l00042"></a>00042 <span class="keyword">namespace </span>sc {
<a name="l00043"></a>00043
<a name="l00044"></a>00044 <span class="comment">// the max shell number is 2^15 (sizeof(int) must be >= 4)</span>
<a name="l00045"></a>00045 <span class="preprocessor">#define SH_BITS 15 // the number of bits holding a shell index</span>
<a name="l00046"></a>00046 <span class="preprocessor"></span><span class="preprocessor">#define PE_BITS 1 // the number of bits holding a permutation</span>
<a name="l00047"></a>00047 <span class="preprocessor"></span>
<a name="l00048"></a>00048 <span class="preprocessor">#define SH_MASK ((1<<SH_BITS)-1)</span>
<a name="l00049"></a>00049 <span class="preprocessor"></span><span class="preprocessor">#define PE_MASK ((1<<PE_BITS)-1)</span>
<a name="l00050"></a>00050 <span class="preprocessor"></span>
<a name="l00051"></a>00051 <span class="preprocessor">#define SH0_SHIFT 0</span>
<a name="l00052"></a>00052 <span class="preprocessor"></span><span class="preprocessor">#define SH1_SHIFT (SH_BITS + SH0_SHIFT)</span>
<a name="l00053"></a>00053 <span class="preprocessor"></span><span class="preprocessor">#define P12_SHIFT (SH_BITS + SH1_SHIFT)</span>
<a name="l00054"></a>00054 <span class="preprocessor"></span><span class="preprocessor">#define P34_SHIFT (PE_BITS + P12_SHIFT)</span>
<a name="l00055"></a>00055 <span class="preprocessor"></span><span class="preprocessor">#define SH2_SHIFT 0</span>
<a name="l00056"></a>00056 <span class="preprocessor"></span><span class="preprocessor">#define SH3_SHIFT (SH_BITS + SH2_SHIFT)</span>
<a name="l00057"></a>00057 <span class="preprocessor"></span><span class="preprocessor">#define P13P24_SHIFT (SH_BITS + SH3_SHIFT)</span>
<a name="l00058"></a>00058 <span class="preprocessor"></span><span class="keyword">class </span>IntegralKey {
<a name="l00059"></a>00059 <span class="keyword">public</span>:
<a name="l00060"></a>00060 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> sh0_sh1_p12_p34;
<a name="l00061"></a>00061 <span class="keywordtype">unsigned</span> <span class="keywordtype">int</span> sh2_sh3_p13p24;
<a name="l00062"></a>00062 <span class="keyword">public</span>:
<a name="l00063"></a>00063 IntegralKey(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00064"></a>00064 IntegralKey(<span class="keyword">const</span> IntegralKey&);
<a name="l00065"></a>00065 <span class="keywordtype">bool</span> operator == (<span class="keyword">const</span> IntegralKey &k)<span class="keyword"> const </span>{
<a name="l00066"></a>00066 <span class="keywordflow">return</span> (sh0_sh1_p12_p34 == k.sh0_sh1_p12_p34)
<a name="l00067"></a>00067 && (sh2_sh3_p13p24 == k.sh2_sh3_p13p24);
<a name="l00068"></a>00068 }
<a name="l00069"></a>00069 <span class="keywordtype">bool</span> operator < (<span class="keyword">const</span> IntegralKey &k)<span class="keyword"> const </span>{
<a name="l00070"></a>00070 <span class="keywordflow">return</span> ((sh0_sh1_p12_p34 < k.sh0_sh1_p12_p34)?
<a name="l00071"></a>00071 <span class="keyword">true</span>:(sh2_sh3_p13p24 < k.sh2_sh3_p13p24));
<a name="l00072"></a>00072 }
<a name="l00073"></a>00073 <span class="keywordtype">int</span> sh0()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (sh0_sh1_p12_p34>>SH0_SHIFT) & SH_MASK; }
<a name="l00074"></a>00074 <span class="keywordtype">int</span> sh1()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (sh0_sh1_p12_p34>>SH1_SHIFT) & SH_MASK; }
<a name="l00075"></a>00075 <span class="keywordtype">int</span> p12()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (sh0_sh1_p12_p34>>P12_SHIFT) & PE_MASK; }
<a name="l00076"></a>00076 <span class="keywordtype">int</span> p34()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (sh0_sh1_p12_p34>>P34_SHIFT) & PE_MASK; }
<a name="l00077"></a>00077 <span class="keywordtype">int</span> sh2()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (sh2_sh3_p13p24>>SH2_SHIFT) & SH_MASK; }
<a name="l00078"></a>00078 <span class="keywordtype">int</span> sh3()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (sh2_sh3_p13p24>>SH3_SHIFT) & SH_MASK; }
<a name="l00079"></a>00079 <span class="keywordtype">int</span> p13p24()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> (sh2_sh3_p13p24>>P13P24_SHIFT) & PE_MASK; }
<a name="l00080"></a>00080 };
<a name="l00081"></a>00081
<a name="l00082"></a>00082 <span class="keyword">inline</span>
<a name="l00083"></a>00083 IntegralKey::IntegralKey(<span class="keywordtype">int</span> sh1_, <span class="keywordtype">int</span> sh2_, <span class="keywordtype">int</span> sh3_, <span class="keywordtype">int</span> sh4_,
<a name="l00084"></a>00084 <span class="keywordtype">int</span> p12_, <span class="keywordtype">int</span> p34_, <span class="keywordtype">int</span> p13p24_)
<a name="l00085"></a>00085 {
<a name="l00086"></a>00086 sh0_sh1_p12_p34 = (sh1_<<SH0_SHIFT)
<a name="l00087"></a>00087 |(sh2_<<SH1_SHIFT)
<a name="l00088"></a>00088 |(p12_<<P12_SHIFT)
<a name="l00089"></a>00089 |(p34_<<P34_SHIFT);
<a name="l00090"></a>00090 sh2_sh3_p13p24 = (sh3_<<SH2_SHIFT)
<a name="l00091"></a>00091 |(sh4_<<SH3_SHIFT)
<a name="l00092"></a>00092 |(p13p24_<<P13P24_SHIFT);
<a name="l00093"></a>00093 }
<a name="l00094"></a>00094
<a name="l00095"></a>00095 <span class="keyword">inline</span>
<a name="l00096"></a>00096 IntegralKey::IntegralKey(<span class="keyword">const</span> IntegralKey& ik)
<a name="l00097"></a>00097 {
<a name="l00098"></a>00098 sh0_sh1_p12_p34 = ik.sh0_sh1_p12_p34;
<a name="l00099"></a>00099 sh2_sh3_p13p24 = ik.sh2_sh3_p13p24;
<a name="l00100"></a>00100 }
<a name="l00101"></a>00101
<a name="l00102"></a>00102 <span class="keyword">inline</span> <span class="keywordtype">int</span>
<a name="l00103"></a>00103 compare(<span class="keyword">const</span> IntegralKey&k1, <span class="keyword">const</span> IntegralKey&k2)
<a name="l00104"></a>00104 {
<a name="l00105"></a>00105 <span class="keywordflow">if</span> (k1.sh0_sh1_p12_p34 < k2.sh0_sh1_p12_p34) <span class="keywordflow">return</span> -1;
<a name="l00106"></a>00106 <span class="keywordflow">else</span> <span class="keywordflow">if</span> (k1.sh0_sh1_p12_p34 > k2.sh0_sh1_p12_p34) <span class="keywordflow">return</span> 1;
<a name="l00107"></a>00107
<a name="l00108"></a>00108 <span class="keywordflow">if</span> (k1.sh2_sh3_p13p24 < k2.sh2_sh3_p13p24) <span class="keywordflow">return</span> -1;
<a name="l00109"></a>00109 <span class="keywordflow">else</span> <span class="keywordflow">if</span> (k1.sh2_sh3_p13p24 > k2.sh2_sh3_p13p24) <span class="keywordflow">return</span> 1;
<a name="l00110"></a>00110 <span class="keywordflow">else</span> <span class="keywordflow">return</span> 0;
<a name="l00111"></a>00111 }
<a name="l00112"></a>00112
<a name="l00113"></a>00113 <span class="keyword">class </span>IntegralLink {
<a name="l00114"></a>00114 <span class="keyword">public</span>:
<a name="l00115"></a>00115 EAVLMMapNode<IntegralKey, IntegralLink> intlist;
<a name="l00116"></a>00116 EAVLMMapNode<int, IntegralLink> costlist;
<a name="l00117"></a>00117 <span class="keywordtype">int</span> size;
<a name="l00118"></a>00118 <span class="keyword">public</span>:
<a name="l00119"></a>00119 IntegralLink(IntegralKey& key, <span class="keywordtype">int</span> cost, <span class="keywordtype">int</span> size);
<a name="l00120"></a>00120 <span class="keyword">static</span> <span class="keywordtype">int</span> size_to_actualsize(<span class="keywordtype">int</span> size);
<a name="l00121"></a>00121 ~IntegralLink();
<a name="l00122"></a>00122 <span class="keywordtype">int</span> actualsize() <span class="keyword">const</span>;
<a name="l00123"></a>00123 <span class="keywordtype">int</span> hash() <span class="keyword">const</span>;
<a name="l00124"></a>00124 <span class="keyword">static</span> <span class="keywordtype">int</span> shells_to_hash(<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>,<span class="keywordtype">int</span>);
<a name="l00125"></a>00125 <span class="keywordtype">int</span> cost()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> costlist.key; }
<a name="l00126"></a>00126 <span class="keywordtype">void</span> print();
<a name="l00127"></a>00127
<a name="l00128"></a>00128 <span class="comment">// the integrals are squirreled away after this</span>
<a name="l00129"></a>00129 <span class="keywordtype">double</span>* buffer() { <span class="keywordflow">return</span> (<span class="keywordtype">double</span>*)&<span class="keyword">this</span>[1]; }
<a name="l00130"></a>00130 <span class="keywordtype">void</span>* operator new(<span class="keywordtype">size_t</span>, <span class="keywordtype">int</span>);
<a name="l00131"></a>00131 <span class="keywordtype">void</span> operator delete(<span class="keywordtype">void</span>*, <span class="keywordtype">int</span>);
<a name="l00132"></a>00132 <span class="keywordtype">void</span> operator delete(<span class="keywordtype">void</span>*);
<a name="l00133"></a>00133 };
<a name="l00134"></a>00134
<a name="l00135"></a>00135 <span class="keyword">inline</span> <span class="keywordtype">int</span>
<a name="l00136"></a>00136 IntegralLink::shells_to_hash(<span class="keywordtype">int</span> sh1,<span class="keywordtype">int</span> sh2,<span class="keywordtype">int</span> sh3,<span class="keywordtype">int</span> sh4)
<a name="l00137"></a>00137 {
<a name="l00138"></a>00138 <span class="keywordflow">return</span> sh1 ^ (sh4<<4) ^ (sh2<<8) ^ (sh3<<12);
<a name="l00139"></a>00139 }
<a name="l00140"></a>00140
<a name="l00141"></a>00141 <span class="keyword">inline</span> <span class="keywordtype">int</span>
<a name="l00142"></a>00142 IntegralLink::hash()<span class="keyword"> const</span>
<a name="l00143"></a>00143 <span class="keyword"></span>{
<a name="l00144"></a>00144 <span class="keywordflow">return</span> shells_to_hash(intlist.key.sh0(),
<a name="l00145"></a>00145 intlist.key.sh1(),
<a name="l00146"></a>00146 intlist.key.sh2(),
<a name="l00147"></a>00147 intlist.key.sh3());
<a name="l00148"></a>00148 }
<a name="l00149"></a>00149
<a name="l00150"></a>00150 <span class="keyword">inline</span> <span class="keywordtype">int</span>
<a name="l00151"></a>00151 IntegralLink::size_to_actualsize(<span class="keywordtype">int</span> size)
<a name="l00152"></a>00152 {
<a name="l00153"></a>00153 <span class="keywordflow">return</span> size*<span class="keyword">sizeof</span>(double) + <span class="keyword">sizeof</span>(IntegralLink) + <span class="keyword">sizeof</span>(<span class="keywordtype">void</span>*)*2;
<a name="l00154"></a>00154 }
<a name="l00155"></a>00155
<a name="l00156"></a>00156 <span class="keyword">inline</span> <span class="keywordtype">int</span>
<a name="l00157"></a>00157 IntegralLink::actualsize()<span class="keyword"> const</span>
<a name="l00158"></a>00158 <span class="keyword"></span>{
<a name="l00159"></a>00159 <span class="keywordflow">return</span> size_to_actualsize(size);
<a name="l00160"></a>00160 }
<a name="l00161"></a>00161
<a name="l00162"></a>00162 <span class="keyword">class </span>IntegralStorer: <span class="keyword">public</span> DescribedClass {
<a name="l00163"></a>00163 <span class="keyword">private</span>:
<a name="l00164"></a>00164 <span class="keywordtype">int</span> table_size_;
<a name="l00165"></a>00165 EAVLMMap<int,IntegralLink> costlist;
<a name="l00166"></a>00166 EAVLMMap<IntegralKey,IntegralLink>* table_;
<a name="l00167"></a>00167 <span class="keywordtype">int</span> maxsize_;
<a name="l00168"></a>00168 <span class="keywordtype">int</span> currentsize_;
<a name="l00169"></a>00169 <span class="keywordtype">int</span> n_integrals_;
<a name="l00170"></a>00170 <span class="keywordtype">int</span> n_shellquart_;
<a name="l00171"></a>00171 <span class="keyword">public</span>:
<a name="l00172"></a>00172 IntegralStorer();
<a name="l00173"></a>00173 IntegralStorer(<span class="keyword">const</span> Ref<KeyVal>&);
<a name="l00174"></a>00174 ~IntegralStorer();
<a name="l00175"></a>00175 <span class="keywordtype">void</span> init(<span class="keywordtype">int</span> nbytes);
<a name="l00176"></a>00176 <span class="keywordtype">void</span> done();
<a name="l00177"></a>00177 IntegralLink *find(IntegralKey&);
<a name="l00178"></a>00178 <span class="keywordtype">int</span> should_store(<span class="keywordtype">int</span> cost, <span class="keywordtype">int</span> actualsize);
<a name="l00179"></a>00179 <span class="keywordtype">void</span> store(IntegralKey& key, <span class="keyword">const</span> <span class="keywordtype">double</span> *buf,
<a name="l00180"></a>00180 <span class="keywordtype">int</span> size, <span class="keywordtype">int</span> cost, <span class="keywordtype">int</span> actualsize);
<a name="l00181"></a>00181 <span class="keywordtype">void</span> print_stats();
<a name="l00182"></a>00182 <span class="keywordtype">int</span> table_size()<span class="keyword"> const </span>{ <span class="keywordflow">return</span> table_size_; }
<a name="l00183"></a>00183 };
<a name="l00184"></a>00184
<a name="l00185"></a>00185 }
<a name="l00186"></a>00186
<a name="l00187"></a>00187 <span class="preprocessor">#endif</span>
<a name="l00188"></a>00188 <span class="preprocessor"></span>
<a name="l00189"></a>00189 <span class="preprocessor">#endif</span>
<a name="l00190"></a>00190 <span class="preprocessor"></span>
<a name="l00191"></a>00191 <span class="comment">// Local Variables:</span>
<a name="l00192"></a>00192 <span class="comment">// mode: c++</span>
<a name="l00193"></a>00193 <span class="comment">// c-file-style: "CLJ"</span>
<a name="l00194"></a>00194 <span class="comment">// End:</span>
</pre></div></div>
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distrib
>
Mandriva
>
2010.0
>
i586
>
media
>
contrib-release
>
by-pkgid
>
247b28499c443e092731ffba814075f2
>
files
>
1155
