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<h1>s_pdb Struct Reference</h1><!-- doxytag: class="s_pdb" --><code>#include &lt;<a class="el" href="rpdb_8h-source.html">rpdb.h</a>&gt;</code>
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<tr><td colspan="2"><br><h2>Data Fields</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">FILE *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pdb.html#ee6f65655c18f873a00ab5ab376c84c7">fpdb</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="structs__atm.html">s_atm</a> *&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pdb.html#3b0fff968487b66aa1c88e55d45120e4">latoms</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="structs__atm.html">s_atm</a> **&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pdb.html#4517e3a82dbf0f34e73d1865e484dbfd">latoms_p</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="structs__atm.html">s_atm</a> **&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pdb.html#85c1747a66e7aabfe388f5c9debd17a2">lhetatm</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="structs__atm.html">s_atm</a> **&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pdb.html#fe85c6dd76ee9c740d2869ee30621ea5">latm_lig</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__pdb.html#85aaf7bdb931bb303af1ca736a998b98">natoms</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__pdb.html#2e9c327d5029e032b77a67664d6466a7">nhetatm</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__pdb.html#659b83804ffc576f1307beac00c1486b">natm_lig</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__pdb.html#c4ed1aee14eb31f82a90a7caadc69e4d">A</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__pdb.html#539c9e10542bd3d0a3f4940ec0381f8f">B</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__pdb.html#4ba25329db7e91cbebfbb22a6c185ec6">C</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__pdb.html#68ced10f4d2d6f8eff8e99750f816fb4">alpha</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__pdb.html#264782f353ab5791c4b2b213f78599a5">beta</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__pdb.html#b85054178fcffe54c253eaa81d422203">gamma</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char&nbsp;</td><td class="memItemRight" valign="bottom"><a class="el" href="structs__pdb.html#361456b334c91f998a2987b4d7882941">header</a> [M_PDB_BUF_LEN]</td></tr>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
Container of the PDB structure
<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00068">68</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<hr><h2>Field Documentation</h2>
<a class="anchor" name="ee6f65655c18f873a00ab5ab376c84c7"></a><!-- doxytag: member="s_pdb::fpdb" ref="ee6f65655c18f873a00ab5ab376c84c7" args="" -->
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<td class="memname">FILE* <a class="el" href="structs__pdb.html#ee6f65655c18f873a00ab5ab376c84c7">s_pdb::fpdb</a> </td>
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<p>
file handle of the pdb file
<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00070">70</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="rpdb_8c-source.html#l00794">free_pdb_atoms()</a>, <a class="el" href="mdpocket_8c-source.html#l00217">mdpocket_characterize()</a>, <a class="el" href="fpmain_8c-source.html#l00130">process_pdb()</a>, <a class="el" href="rpdb_8c-source.html#l00478">rpdb_open()</a>, and <a class="el" href="rpdb_8c-source.html#l00599">rpdb_read()</a>.</p>
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<a class="anchor" name="3b0fff968487b66aa1c88e55d45120e4"></a><!-- doxytag: member="s_pdb::latoms" ref="3b0fff968487b66aa1c88e55d45120e4" args="" -->
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<td class="memname"><a class="el" href="structs__atm.html">s_atm</a>* <a class="el" href="structs__pdb.html#3b0fff968487b66aa1c88e55d45120e4">s_pdb::latoms</a> </td>
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<p>
The list of atoms: contains all atoms!
<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00072">72</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="rpdb_8c-source.html#l00794">free_pdb_atoms()</a>, <a class="el" href="voronoi_8c-source.html#l00090">load_vvertices()</a>, <a class="el" href="rpdb_8c-source.html#l00478">rpdb_open()</a>, <a class="el" href="rpdb_8c-source.html#l00599">rpdb_read()</a>, <a class="el" href="descriptors_8c-source.html#l00182">set_descriptors()</a>, and <a class="el" href="writepocket_8c-source.html#l00213">write_pockets_single_pdb()</a>.</p>
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<a class="anchor" name="4517e3a82dbf0f34e73d1865e484dbfd"></a><!-- doxytag: member="s_pdb::latoms_p" ref="4517e3a82dbf0f34e73d1865e484dbfd" args="" -->
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<td class="memname"><a class="el" href="structs__atm.html">s_atm</a>** <a class="el" href="structs__pdb.html#4517e3a82dbf0f34e73d1865e484dbfd">s_pdb::latoms_p</a> </td>
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<p>
List of pointers to latoms elements.
<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00074">74</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="mdpocket_8c-source.html#l00339">extract_wanted_vertices()</a>, <a class="el" href="rpdb_8c-source.html#l00794">free_pdb_atoms()</a>, <a class="el" href="tpocket_8c-source.html#l00601">get_actual_pocket_DEPRECATED()</a>, <a class="el" href="dpocket_8c-source.html#l00336">get_explicit_desc()</a>, <a class="el" href="asa_8c-source.html#l00107">get_surrounding_atoms_idx()</a>, <a class="el" href="mdpocket_8c-source.html#l00386">get_wanted_atom_ids()</a>, <a class="el" href="mdpbase_8c-source.html#l00295">project_grid_on_atoms()</a>, <a class="el" href="rpdb_8c-source.html#l00478">rpdb_open()</a>, <a class="el" href="rpdb_8c-source.html#l00599">rpdb_read()</a>, <a class="el" href="asa_8c-source.html#l00267">set_ASA()</a>, <a class="el" href="mdpout_8c-source.html#l00203">write_first_bfactor_density()</a>, <a class="el" href="mdpout_8c-source.html#l00162">write_md_pocket_atoms()</a>, and <a class="el" href="writepocket_8c-source.html#l00115">write_pocket_pdb_DB()</a>.</p>
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<a class="anchor" name="85c1747a66e7aabfe388f5c9debd17a2"></a><!-- doxytag: member="s_pdb::lhetatm" ref="85c1747a66e7aabfe388f5c9debd17a2" args="" -->
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<td class="memname"><a class="el" href="structs__atm.html">s_atm</a>** <a class="el" href="structs__pdb.html#85c1747a66e7aabfe388f5c9debd17a2">s_pdb::lhetatm</a> </td>
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<p>
List of pointer to heteroatoms in the latoms list.
<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00075">75</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="rpdb_8c-source.html#l00794">free_pdb_atoms()</a>, <a class="el" href="rpdb_8c-source.html#l00478">rpdb_open()</a>, <a class="el" href="rpdb_8c-source.html#l00599">rpdb_read()</a>, and <a class="el" href="pocket_8c-source.html#l00542">set_pocket_contacted_lig_name()</a>.</p>
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<a class="anchor" name="fe85c6dd76ee9c740d2869ee30621ea5"></a><!-- doxytag: member="s_pdb::latm_lig" ref="fe85c6dd76ee9c740d2869ee30621ea5" args="" -->
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<td class="memname"><a class="el" href="structs__atm.html">s_atm</a>** <a class="el" href="structs__pdb.html#fe85c6dd76ee9c740d2869ee30621ea5">s_pdb::latm_lig</a> </td>
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List of pointer to the ligand atoms in the atom list
<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00076">76</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="dpocket_8c-source.html#l00184">desc_pocket()</a>, <a class="el" href="rpdb_8c-source.html#l00794">free_pdb_atoms()</a>, <a class="el" href="tpocket_8c-source.html#l00556">get_actual_pocket()</a>, <a class="el" href="tpocket_8c-source.html#l00601">get_actual_pocket_DEPRECATED()</a>, <a class="el" href="rpdb_8c-source.html#l00478">rpdb_open()</a>, <a class="el" href="rpdb_8c-source.html#l00599">rpdb_read()</a>, and <a class="el" href="tpocket_8c-source.html#l00440">test_set()</a>.</p>
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<a class="anchor" name="85aaf7bdb931bb303af1ca736a998b98"></a><!-- doxytag: member="s_pdb::natoms" ref="85aaf7bdb931bb303af1ca736a998b98" args="" -->
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<td class="memname">int <a class="el" href="structs__pdb.html#85aaf7bdb931bb303af1ca736a998b98">s_pdb::natoms</a> </td>
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Number of atoms
<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00078">78</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="mdpocket_8c-source.html#l00339">extract_wanted_vertices()</a>, <a class="el" href="tpocket_8c-source.html#l00601">get_actual_pocket_DEPRECATED()</a>, <a class="el" href="dpocket_8c-source.html#l00336">get_explicit_desc()</a>, <a class="el" href="asa_8c-source.html#l00107">get_surrounding_atoms_idx()</a>, <a class="el" href="mdpocket_8c-source.html#l00386">get_wanted_atom_ids()</a>, <a class="el" href="voronoi_8c-source.html#l00090">load_vvertices()</a>, <a class="el" href="mdpbase_8c-source.html#l00295">project_grid_on_atoms()</a>, <a class="el" href="rpdb_8c-source.html#l00478">rpdb_open()</a>, <a class="el" href="descriptors_8c-source.html#l00182">set_descriptors()</a>, <a class="el" href="mdpout_8c-source.html#l00203">write_first_bfactor_density()</a>, and <a class="el" href="writepocket_8c-source.html#l00213">write_pockets_single_pdb()</a>.</p>
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<a class="anchor" name="2e9c327d5029e032b77a67664d6466a7"></a><!-- doxytag: member="s_pdb::nhetatm" ref="2e9c327d5029e032b77a67664d6466a7" args="" -->
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<td class="memname">int <a class="el" href="structs__pdb.html#2e9c327d5029e032b77a67664d6466a7">s_pdb::nhetatm</a> </td>
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<p>
Number of HETATM
<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00078">78</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="rpdb_8c-source.html#l00478">rpdb_open()</a>, and <a class="el" href="pocket_8c-source.html#l00542">set_pocket_contacted_lig_name()</a>.</p>
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<a class="anchor" name="659b83804ffc576f1307beac00c1486b"></a><!-- doxytag: member="s_pdb::natm_lig" ref="659b83804ffc576f1307beac00c1486b" args="" -->
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<td class="memname">int <a class="el" href="structs__pdb.html#659b83804ffc576f1307beac00c1486b">s_pdb::natm_lig</a> </td>
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Number of ligand atoms
<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00078">78</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="dpocket_8c-source.html#l00184">desc_pocket()</a>, <a class="el" href="tpocket_8c-source.html#l00556">get_actual_pocket()</a>, <a class="el" href="tpocket_8c-source.html#l00601">get_actual_pocket_DEPRECATED()</a>, <a class="el" href="rpdb_8c-source.html#l00478">rpdb_open()</a>, <a class="el" href="rpdb_8c-source.html#l00599">rpdb_read()</a>, and <a class="el" href="tpocket_8c-source.html#l00440">test_set()</a>.</p>
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<a class="anchor" name="c4ed1aee14eb31f82a90a7caadc69e4d"></a><!-- doxytag: member="s_pdb::A" ref="c4ed1aee14eb31f82a90a7caadc69e4d" args="" -->
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<td class="memname">float <a class="el" href="structs__pdb.html#c4ed1aee14eb31f82a90a7caadc69e4d">s_pdb::A</a> </td>
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<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00082">82</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="rpdb_8c-source.html#l00599">rpdb_read()</a>.</p>
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<a class="anchor" name="539c9e10542bd3d0a3f4940ec0381f8f"></a><!-- doxytag: member="s_pdb::B" ref="539c9e10542bd3d0a3f4940ec0381f8f" args="" -->
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<td class="memname">float <a class="el" href="structs__pdb.html#539c9e10542bd3d0a3f4940ec0381f8f">s_pdb::B</a> </td>
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<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00082">82</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="rpdb_8c-source.html#l00599">rpdb_read()</a>.</p>
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<a class="anchor" name="4ba25329db7e91cbebfbb22a6c185ec6"></a><!-- doxytag: member="s_pdb::C" ref="4ba25329db7e91cbebfbb22a6c185ec6" args="" -->
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<td class="memname">float <a class="el" href="structs__pdb.html#4ba25329db7e91cbebfbb22a6c185ec6">s_pdb::C</a> </td>
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<p>
Side lengths of the unit cell
<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00082">82</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="rpdb_8c-source.html#l00599">rpdb_read()</a>.</p>
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<a class="anchor" name="68ced10f4d2d6f8eff8e99750f816fb4"></a><!-- doxytag: member="s_pdb::alpha" ref="68ced10f4d2d6f8eff8e99750f816fb4" args="" -->
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<td class="memname">float <a class="el" href="structs__pdb.html#68ced10f4d2d6f8eff8e99750f816fb4">s_pdb::alpha</a> </td>
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<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00082">82</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="rpdb_8c-source.html#l00599">rpdb_read()</a>.</p>
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<a class="anchor" name="264782f353ab5791c4b2b213f78599a5"></a><!-- doxytag: member="s_pdb::beta" ref="264782f353ab5791c4b2b213f78599a5" args="" -->
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<td class="memname">float <a class="el" href="structs__pdb.html#264782f353ab5791c4b2b213f78599a5">s_pdb::beta</a> </td>
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<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00082">82</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="rpdb_8c-source.html#l00599">rpdb_read()</a>.</p>
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<a class="anchor" name="b85054178fcffe54c253eaa81d422203"></a><!-- doxytag: member="s_pdb::gamma" ref="b85054178fcffe54c253eaa81d422203" args="" -->
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<td class="memname">float <a class="el" href="structs__pdb.html#b85054178fcffe54c253eaa81d422203">s_pdb::gamma</a> </td>
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Angle between B and C, A and C, A and C
<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00082">82</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
<p>Referenced by <a class="el" href="rpdb_8c-source.html#l00599">rpdb_read()</a>.</p>
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<a class="anchor" name="361456b334c91f998a2987b4d7882941"></a><!-- doxytag: member="s_pdb::header" ref="361456b334c91f998a2987b4d7882941" args="[M_PDB_BUF_LEN]" -->
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<td class="memname">char <a class="el" href="structs__pdb.html#361456b334c91f998a2987b4d7882941">s_pdb::header</a>[M_PDB_BUF_LEN] </td>
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Header container
<p>Definition at line <a class="el" href="rpdb_8h-source.html#l00085">85</a> of file <a class="el" href="rpdb_8h-source.html">rpdb.h</a>.</p>
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<hr>The documentation for this struct was generated from the following file:<ul>
<li><a class="el" href="rpdb_8h-source.html">rpdb.h</a></ul>
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<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>
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