pub_soft/fpocket
3
0
Fork 0
mirror of https://github.com/Discngine/fpocket.git synced 2026-06-07 05:44:23 +08:00
Code Issues Packages Projects Releases Wiki Activity
Files
testToDelete
fpocket/doc/deprecated/programmers_guide/html/structs__pocket.html
pschmidtke 16ed338bc1 moving old documentation to deprecated
2020-06-06 16:04:20 +02:00

315 lines
20 KiB
HTML
Raw Permalink Blame History

<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.01 Transitional//EN">
<html><head><meta http-equiv="Content-Type" content="text/html;charset=UTF-8">
<title>fpocket: s_pocket Struct Reference</title>
<link href="tabs.css" rel="stylesheet" type="text/css">
<link href="doxygen.css" rel="stylesheet" type="text/css">
</head><body>
<img src="fpocket_logo_small.png" width="545" height="150">
<!-- Generated by Doxygen 1.5.6 -->
<script type="text/javascript">
<!--
function changeDisplayState (e){
var num=this.id.replace(/[^[0-9]/g,'');
var button=this.firstChild;
var sectionDiv=document.getElementById('dynsection'+num);
if (sectionDiv.style.display=='none'||sectionDiv.style.display==''){
sectionDiv.style.display='block';
button.src='open.gif';
}else{
sectionDiv.style.display='none';
button.src='closed.gif';
}
}
function initDynSections(){
var divs=document.getElementsByTagName('div');
var sectionCounter=1;
for(var i=0;i<divs.length-1;i++){
if(divs[i].className=='dynheader'&&divs[i+1].className=='dynsection'){
var header=divs[i];
var section=divs[i+1];
var button=header.firstChild;
if (button!='IMG'){
divs[i].insertBefore(document.createTextNode(' '),divs[i].firstChild);
button=document.createElement('img');
divs[i].insertBefore(button,divs[i].firstChild);
}
header.style.cursor='pointer';
header.onclick=changeDisplayState;
header.id='dynheader'+sectionCounter;
button.src='closed.gif';
section.id='dynsection'+sectionCounter;
section.style.display='none';
section.style.marginLeft='14px';
sectionCounter++;
}
}
}
window.onload = initDynSections;
-->
</script>
<div class="navigation" id="top">
<div class="tabs">
<ul>
<li><a href="index.html"><span>Main&nbsp;Page</span></a></li>
<li class="current"><a href="annotated.html"><span>Data&nbsp;Structures</span></a></li>
<li><a href="files.html"><span>Files</span></a></li>
</ul>
</div>
<div class="tabs">
<ul>
<li><a href="annotated.html"><span>Data&nbsp;Structures</span></a></li>
<li><a href="functions.html"><span>Data&nbsp;Fields</span></a></li>
</ul>
</div>
</div>
<div class="contents">
<h1>s_pocket Struct Reference</h1><!-- doxytag: class="s_pocket" --><code>#include &lt;<a class="el" href="pocket_8h-source.html">pocket.h</a>&gt;</code>
<p>
<table border="0" cellpadding="0" cellspacing="0">
<tr><td></td></tr>
<tr><td colspan="2"><br><h2>Data Fields</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="structs__desc.html">s_desc</a> *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pocket.html#aba02d3ca1a41adf62ad69884c85fed5">pdesc</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="structc__lst__vertices.html">c_lst_vertices</a> *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pocket.html#cf07f539404d23c1956373f8c93a4fcc">v_lst</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">float&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pocket.html#1ae9bc01b675565e5321c525f8e88eb4">score</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">float&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pocket.html#9287099b1202e690887715e219f05ec8">ovlp</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">float&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pocket.html#22d6075444a276f80a7e7ec471b3b92e">ovlp2</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">float&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pocket.html#8acccf468d8c33f26035f1c854a89a42">vol_corresp</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">float&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pocket.html#45fdf0337674ecb9e96cc7d52a08926f">bary</a> [3]</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pocket.html#2916ce0b35f7422811fed8321423d278">rank</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pocket.html#50722d86f4f1bf5b66b092b2bcbc661f">size</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pocket.html#bf347ec0386c3b075470ea7c63c87381">nAlphaApol</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pocket.html#e429230e37bc9ac2ed101911013bbc60">nAlphaPol</a></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
pocket containing structure
<p>Definition at line <a class="el" href="pocket_8h-source.html#l00059">59</a> of file <a class="el" href="pocket_8h-source.html">pocket.h</a>.</p>
<hr><h2>Field Documentation</h2>
<a class="anchor" name="aba02d3ca1a41adf62ad69884c85fed5"></a><!-- doxytag: member="s_pocket::pdesc" ref="aba02d3ca1a41adf62ad69884c85fed5" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="structs__desc.html">s_desc</a>* <a class="el" href="structs__pocket.html#aba02d3ca1a41adf62ad69884c85fed5">s_pocket::pdesc</a> </td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
pointer to pocket descriptor structure
<p>Definition at line <a class="el" href="pocket_8h-source.html#l00061">61</a> of file <a class="el" href="pocket_8h-source.html">pocket.h</a>.</p>
<p>Referenced by <a class="el" href="pocket_8c-source.html#l01137">alloc_pocket()</a>, <a class="el" href="mdpbase_8c-source.html#l00104">calculate_md_dens_grid()</a>, <a class="el" href="tpocket_8c-source.html#l00661">check_pockets()</a>, <a class="el" href="psorting_8c-source.html#l00206">compare_pockets_nasph()</a>, <a class="el" href="psorting_8c-source.html#l00229">compare_pockets_volume()</a>, <a class="el" href="dpocket_8c-source.html#l00184">desc_pocket()</a>, <a class="el" href="pocket_8c-source.html#l01016">dropPocket()</a>, <a class="el" href="mdpocket_8c-source.html#l00217">mdpocket_characterize()</a>, <a class="el" href="pocket_8c-source.html#l01061">mergePockets()</a>, <a class="el" href="cluster_8c-source.html#l00070">pck_final_clust()</a>, <a class="el" href="pocket_8c-source.html#l01490">print_pocket()</a>, <a class="el" href="pocket_8c-source.html#l01398">reset_pocket()</a>, <a class="el" href="tpocket_8c-source.html#l01047">set_basic_overlap_volume()</a>, <a class="el" href="tpocket_8c-source.html#l00924">set_mc_overlap_volume()</a>, <a class="el" href="pocket_8c-source.html#l00668">set_normalized_descriptors()</a>, <a class="el" href="pocket_8c-source.html#l00542">set_pocket_contacted_lig_name()</a>, <a class="el" href="pocket_8c-source.html#l00320">set_pocket_mtvolume()</a>, <a class="el" href="pocket_8c-source.html#l00411">set_pocket_volume()</a>, <a class="el" href="pocket_8c-source.html#l00582">set_pockets_descriptors()</a>, <a class="el" href="mdpbase_8c-source.html#l00184">update_md_grid()</a>, <a class="el" href="fpout_8c-source.html#l00212">write_descriptors_DB()</a>, <a class="el" href="mdpocket_8c-source.html#l00313">write_md_descriptors()</a>, <a class="el" href="writepocket_8c-source.html#l00495">write_pocket_pdb()</a>, and <a class="el" href="writepocket_8c-source.html#l00435">write_pocket_pqr()</a>.</p>
</div>
</div><p>
<a class="anchor" name="cf07f539404d23c1956373f8c93a4fcc"></a><!-- doxytag: member="s_pocket::v_lst" ref="cf07f539404d23c1956373f8c93a4fcc" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname"><a class="el" href="structc__lst__vertices.html">c_lst_vertices</a>* <a class="el" href="structs__pocket.html#cf07f539404d23c1956373f8c93a4fcc">s_pocket::v_lst</a> </td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
chained list of Voronoi vertices
<p>Definition at line <a class="el" href="pocket_8h-source.html#l00063">63</a> of file <a class="el" href="pocket_8h-source.html">pocket.h</a>.</p>
<p>Referenced by <a class="el" href="pocket_8c-source.html#l01137">alloc_pocket()</a>, <a class="el" href="mdpbase_8c-source.html#l00104">calculate_md_dens_grid()</a>, <a class="el" href="pocket_8c-source.html#l00098">clusterPockets()</a>, <a class="el" href="pocket_8c-source.html#l01325">count_pocket_contacted_atms()</a>, <a class="el" href="dpocket_8c-source.html#l00184">desc_pocket()</a>, <a class="el" href="refine_8c-source.html#l00176">drop_tiny()</a>, <a class="el" href="pocket_8c-source.html#l01016">dropPocket()</a>, <a class="el" href="refine_8c-source.html#l00130">dropSmallNpolarPockets()</a>, <a class="el" href="mdpocket_8c-source.html#l00339">extract_wanted_vertices()</a>, <a class="el" href="pocket_8c-source.html#l01269">get_pocket_contacted_atms()</a>, <a class="el" href="pocket_8c-source.html#l01369">get_pocket_pvertices()</a>, <a class="el" href="mdpocket_8c-source.html#l00217">mdpocket_characterize()</a>, <a class="el" href="pocket_8c-source.html#l01061">mergePockets()</a>, <a class="el" href="cluster_8c-source.html#l00070">pck_final_clust()</a>, <a class="el" href="cluster_8c-source.html#l00290">pck_ml_clust()</a>, <a class="el" href="cluster_8c-source.html#l00376">pck_ml_clust_test()</a>, <a class="el" href="pocket_8c-source.html#l01490">print_pocket()</a>, <a class="el" href="refine_8c-source.html#l00208">reIndexPockets()</a>, <a class="el" href="pocket_8c-source.html#l00972">searchPocket()</a>, <a class="el" href="tpocket_8c-source.html#l01047">set_basic_overlap_volume()</a>, <a class="el" href="tpocket_8c-source.html#l00924">set_mc_overlap_volume()</a>, <a class="el" href="tpocket_8c-source.html#l00881">set_overlap_volumes()</a>, <a class="el" href="pocket_8c-source.html#l00320">set_pocket_mtvolume()</a>, <a class="el" href="pocket_8c-source.html#l00411">set_pocket_volume()</a>, <a class="el" href="pocket_8c-source.html#l00507">set_pockets_bary()</a>, <a class="el" href="pocket_8c-source.html#l00582">set_pockets_descriptors()</a>, <a class="el" href="mdpbase_8c-source.html#l00184">update_md_grid()</a>, <a class="el" href="pocket_8c-source.html#l00170">updateIds()</a>, <a class="el" href="writepocket_8c-source.html#l00347">write_mdpockets_concat_pqr()</a>, <a class="el" href="writepocket_8c-source.html#l00495">write_pocket_pdb()</a>, <a class="el" href="writepocket_8c-source.html#l00115">write_pocket_pdb_DB()</a>, <a class="el" href="writepocket_8c-source.html#l00435">write_pocket_pqr()</a>, <a class="el" href="writepocket_8c-source.html#l00091">write_pocket_pqr_DB()</a>, <a class="el" href="writepocket_8c-source.html#l00213">write_pockets_single_pdb()</a>, and <a class="el" href="writepocket_8c-source.html#l00293">write_pockets_single_pqr()</a>.</p>
</div>
</div><p>
<a class="anchor" name="1ae9bc01b675565e5321c525f8e88eb4"></a><!-- doxytag: member="s_pocket::score" ref="1ae9bc01b675565e5321c525f8e88eb4" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">float <a class="el" href="structs__pocket.html#1ae9bc01b675565e5321c525f8e88eb4">s_pocket::score</a> </td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Discretize different parts of the score
<p>Definition at line <a class="el" href="pocket_8h-source.html#l00064">64</a> of file <a class="el" href="pocket_8h-source.html">pocket.h</a>.</p>
<p>Referenced by <a class="el" href="psorting_8c-source.html#l00251">compare_pockets_score()</a>, <a class="el" href="pocket_8c-source.html#l01490">print_pocket()</a>, <a class="el" href="pocket_8c-source.html#l01398">reset_pocket()</a>, <a class="el" href="pocket_8c-source.html#l00582">set_pockets_descriptors()</a>, <a class="el" href="writepocket_8c-source.html#l00495">write_pocket_pdb()</a>, and <a class="el" href="writepocket_8c-source.html#l00435">write_pocket_pqr()</a>.</p>
</div>
</div><p>
<a class="anchor" name="9287099b1202e690887715e219f05ec8"></a><!-- doxytag: member="s_pocket::ovlp" ref="9287099b1202e690887715e219f05ec8" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">float <a class="el" href="structs__pocket.html#9287099b1202e690887715e219f05ec8">s_pocket::ovlp</a> </td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Atomic overlap
<p>Definition at line <a class="el" href="pocket_8h-source.html#l00064">64</a> of file <a class="el" href="pocket_8h-source.html">pocket.h</a>.</p>
<p>Referenced by <a class="el" href="psorting_8c-source.html#l00273">compare_pockets_corresp()</a>, <a class="el" href="pocket_8c-source.html#l01490">print_pocket()</a>, and <a class="el" href="pocket_8c-source.html#l01398">reset_pocket()</a>.</p>
</div>
</div><p>
<a class="anchor" name="22d6075444a276f80a7e7ec471b3b92e"></a><!-- doxytag: member="s_pocket::ovlp2" ref="22d6075444a276f80a7e7ec471b3b92e" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">float <a class="el" href="structs__pocket.html#22d6075444a276f80a7e7ec471b3b92e">s_pocket::ovlp2</a> </td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
second overlap criterion
<p>Definition at line <a class="el" href="pocket_8h-source.html#l00064">64</a> of file <a class="el" href="pocket_8h-source.html">pocket.h</a>.</p>
<p>Referenced by <a class="el" href="pocket_8c-source.html#l01398">reset_pocket()</a>.</p>
</div>
</div><p>
<a class="anchor" name="8acccf468d8c33f26035f1c854a89a42"></a><!-- doxytag: member="s_pocket::vol_corresp" ref="8acccf468d8c33f26035f1c854a89a42" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">float <a class="el" href="structs__pocket.html#8acccf468d8c33f26035f1c854a89a42">s_pocket::vol_corresp</a> </td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Volume overlap
<p>Definition at line <a class="el" href="pocket_8h-source.html#l00064">64</a> of file <a class="el" href="pocket_8h-source.html">pocket.h</a>.</p>
<p>Referenced by <a class="el" href="psorting_8c-source.html#l00296">compare_pockets_vol_corresp()</a>, <a class="el" href="pocket_8c-source.html#l01490">print_pocket()</a>, <a class="el" href="pocket_8c-source.html#l01398">reset_pocket()</a>, <a class="el" href="tpocket_8c-source.html#l01047">set_basic_overlap_volume()</a>, and <a class="el" href="tpocket_8c-source.html#l00924">set_mc_overlap_volume()</a>.</p>
</div>
</div><p>
<a class="anchor" name="45fdf0337674ecb9e96cc7d52a08926f"></a><!-- doxytag: member="s_pocket::bary" ref="45fdf0337674ecb9e96cc7d52a08926f" args="[3]" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">float <a class="el" href="structs__pocket.html#45fdf0337674ecb9e96cc7d52a08926f">s_pocket::bary</a>[3] </td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Barycenter (center of mass) of the pocket
<p>Definition at line <a class="el" href="pocket_8h-source.html#l00064">64</a> of file <a class="el" href="pocket_8h-source.html">pocket.h</a>.</p>
<p>Referenced by <a class="el" href="tpocket_8c-source.html#l00661">check_pockets()</a>, <a class="el" href="dpocket_8c-source.html#l00184">desc_pocket()</a>, <a class="el" href="refine_8c-source.html#l00078">refinePockets()</a>, <a class="el" href="refine_8c-source.html#l00208">reIndexPockets()</a>, <a class="el" href="pocket_8c-source.html#l00542">set_pocket_contacted_lig_name()</a>, and <a class="el" href="pocket_8c-source.html#l00507">set_pockets_bary()</a>.</p>
</div>
</div><p>
<a class="anchor" name="2916ce0b35f7422811fed8321423d278"></a><!-- doxytag: member="s_pocket::rank" ref="2916ce0b35f7422811fed8321423d278" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int <a class="el" href="structs__pocket.html#2916ce0b35f7422811fed8321423d278">s_pocket::rank</a> </td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Rank of the pocket
<p>Definition at line <a class="el" href="pocket_8h-source.html#l00070">70</a> of file <a class="el" href="pocket_8h-source.html">pocket.h</a>.</p>
<p>Referenced by <a class="el" href="pocket_8c-source.html#l01398">reset_pocket()</a>.</p>
</div>
</div><p>
<a class="anchor" name="50722d86f4f1bf5b66b092b2bcbc661f"></a><!-- doxytag: member="s_pocket::size" ref="50722d86f4f1bf5b66b092b2bcbc661f" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int <a class="el" href="structs__pocket.html#50722d86f4f1bf5b66b092b2bcbc661f">s_pocket::size</a> </td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
<p>Definition at line <a class="el" href="pocket_8h-source.html#l00070">70</a> of file <a class="el" href="pocket_8h-source.html">pocket.h</a>.</p>
<p>Referenced by <a class="el" href="tpocket_8c-source.html#l00661">check_pockets()</a>, <a class="el" href="pocket_8c-source.html#l00098">clusterPockets()</a>, <a class="el" href="dpocket_8c-source.html#l00184">desc_pocket()</a>, <a class="el" href="pocket_8c-source.html#l01369">get_pocket_pvertices()</a>, and <a class="el" href="pocket_8c-source.html#l01061">mergePockets()</a>.</p>
</div>
</div><p>
<a class="anchor" name="bf347ec0386c3b075470ea7c63c87381"></a><!-- doxytag: member="s_pocket::nAlphaApol" ref="bf347ec0386c3b075470ea7c63c87381" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int <a class="el" href="structs__pocket.html#bf347ec0386c3b075470ea7c63c87381">s_pocket::nAlphaApol</a> </td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Number of apolar alpha spheres
<p>Definition at line <a class="el" href="pocket_8h-source.html#l00070">70</a> of file <a class="el" href="pocket_8h-source.html">pocket.h</a>.</p>
<p>Referenced by <a class="el" href="pocket_8c-source.html#l00841">c_lst_pockets_add_last()</a>, <a class="el" href="refine_8c-source.html#l00130">dropSmallNpolarPockets()</a>, <a class="el" href="pocket_8c-source.html#l01061">mergePockets()</a>, <a class="el" href="pocket_8c-source.html#l01490">print_pocket()</a>, <a class="el" href="pocket_8c-source.html#l01398">reset_pocket()</a>, <a class="el" href="pocket_8c-source.html#l00170">updateIds()</a>, <a class="el" href="fpout_8c-source.html#l00212">write_descriptors_DB()</a>, <a class="el" href="writepocket_8c-source.html#l00495">write_pocket_pdb()</a>, and <a class="el" href="writepocket_8c-source.html#l00435">write_pocket_pqr()</a>.</p>
</div>
</div><p>
<a class="anchor" name="e429230e37bc9ac2ed101911013bbc60"></a><!-- doxytag: member="s_pocket::nAlphaPol" ref="e429230e37bc9ac2ed101911013bbc60" args="" -->
<div class="memitem">
<div class="memproto">
<table class="memname">
<tr>
<td class="memname">int <a class="el" href="structs__pocket.html#e429230e37bc9ac2ed101911013bbc60">s_pocket::nAlphaPol</a> </td>
</tr>
</table>
</div>
<div class="memdoc">
<p>
Number of polar alpha spheres
<p>Definition at line <a class="el" href="pocket_8h-source.html#l00070">70</a> of file <a class="el" href="pocket_8h-source.html">pocket.h</a>.</p>
<p>Referenced by <a class="el" href="pocket_8c-source.html#l00841">c_lst_pockets_add_last()</a>, <a class="el" href="pocket_8c-source.html#l01061">mergePockets()</a>, <a class="el" href="pocket_8c-source.html#l01398">reset_pocket()</a>, and <a class="el" href="pocket_8c-source.html#l00170">updateIds()</a>.</p>
</div>
</div><p>
<hr>The documentation for this struct was generated from the following file:<ul>
<li><a class="el" href="pocket_8h-source.html">pocket.h</a></ul>
</div>
<hr size="1"><address style="text-align: right;"><small>Generated on Mon Jun 7 16:44:23 2010 for fpocket by&nbsp;
<a href="http://www.doxygen.org/index.html">
<img src="doxygen.png" alt="doxygen" align="middle" border="0"></a> 1.5.6 </small></address>
</body>
</html>
Reference in New Issue View Git Blame Copy Permalink