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<title>fpocket: s_mdgrid Struct Reference</title>
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<h1>s_mdgrid Struct Reference</h1><!-- doxytag: class="s_mdgrid" --><code>#include <<a class="el" href="mdpbase_8h-source.html">mdpbase.h</a>></code>
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<p>
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<table border="0" cellpadding="0" cellspacing="0">
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<tr><td></td></tr>
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<tr><td colspan="2"><br><h2>Data Fields</h2></td></tr>
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<tr><td class="memItemLeft" nowrap align="right" valign="top">float *** </td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdgrid.html#d89b7dcf1b497bfbffd84ee4fdd31f42">gridvalues</a></td></tr>
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<tr><td class="memItemLeft" nowrap align="right" valign="top">float * </td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdgrid.html#83943f04b48a6c7b620d5bdc9789dca8">origin</a></td></tr>
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<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdgrid.html#e0dd53dd4142fd8319b40b0da0edf27a">nx</a></td></tr>
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<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdgrid.html#7bc6cc3285c21b21f6d5eb0e7a9499aa">ny</a></td></tr>
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<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdgrid.html#8508a0d47d05386bd5fcc6ae8262cc30">nz</a></td></tr>
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<tr><td class="memItemLeft" nowrap align="right" valign="top">float </td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdgrid.html#94dd10e0212b99431ccf16d94806444e">resolution</a></td></tr>
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<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="structs__mdgrid.html#7b77c647c68686186aa64afdd9675887">n_snapshots</a></td></tr>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
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Structure handle for the grid
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<p>Definition at line <a class="el" href="mdpbase_8h-source.html#l00084">84</a> of file <a class="el" href="mdpbase_8h-source.html">mdpbase.h</a>.</p>
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<hr><h2>Field Documentation</h2>
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<a class="anchor" name="d89b7dcf1b497bfbffd84ee4fdd31f42"></a><!-- doxytag: member="s_mdgrid::gridvalues" ref="d89b7dcf1b497bfbffd84ee4fdd31f42" args="" -->
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<td class="memname">float*** <a class="el" href="structs__mdgrid.html#d89b7dcf1b497bfbffd84ee4fdd31f42">s_mdgrid::gridvalues</a> </td>
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<p>
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values of the md grid (i.e. number of alpha spheres nearby
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<p>Definition at line <a class="el" href="mdpbase_8h-source.html#l00086">86</a> of file <a class="el" href="mdpbase_8h-source.html">mdpbase.h</a>.</p>
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<p>Referenced by <a class="el" href="mdpbase_8c-source.html#l00104">calculate_md_dens_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00438">init_md_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00348">normalize_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00295">project_grid_on_atoms()</a>, <a class="el" href="mdpbase_8c-source.html#l00269">reset_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00184">update_md_grid()</a>, and <a class="el" href="mdpout_8c-source.html#l00095">write_md_grid()</a>.</p>
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</div>
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</div><p>
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<a class="anchor" name="83943f04b48a6c7b620d5bdc9789dca8"></a><!-- doxytag: member="s_mdgrid::origin" ref="83943f04b48a6c7b620d5bdc9789dca8" args="" -->
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<td class="memname">float* <a class="el" href="structs__mdgrid.html#83943f04b48a6c7b620d5bdc9789dca8">s_mdgrid::origin</a> </td>
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origin of the grid (3 positons, xyz)
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<p>Definition at line <a class="el" href="mdpbase_8h-source.html#l00087">87</a> of file <a class="el" href="mdpbase_8h-source.html">mdpbase.h</a>.</p>
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<p>Referenced by <a class="el" href="mdpbase_8c-source.html#l00104">calculate_md_dens_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00438">init_md_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00295">project_grid_on_atoms()</a>, <a class="el" href="mdpbase_8c-source.html#l00184">update_md_grid()</a>, and <a class="el" href="mdpout_8c-source.html#l00095">write_md_grid()</a>.</p>
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<a class="anchor" name="e0dd53dd4142fd8319b40b0da0edf27a"></a><!-- doxytag: member="s_mdgrid::nx" ref="e0dd53dd4142fd8319b40b0da0edf27a" args="" -->
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<td class="memname">int <a class="el" href="structs__mdgrid.html#e0dd53dd4142fd8319b40b0da0edf27a">s_mdgrid::nx</a> </td>
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<p>
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<p>Definition at line <a class="el" href="mdpbase_8h-source.html#l00088">88</a> of file <a class="el" href="mdpbase_8h-source.html">mdpbase.h</a>.</p>
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<p>Referenced by <a class="el" href="mdpbase_8c-source.html#l00438">init_md_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00348">normalize_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00269">reset_grid()</a>, and <a class="el" href="mdpout_8c-source.html#l00095">write_md_grid()</a>.</p>
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<a class="anchor" name="7bc6cc3285c21b21f6d5eb0e7a9499aa"></a><!-- doxytag: member="s_mdgrid::ny" ref="7bc6cc3285c21b21f6d5eb0e7a9499aa" args="" -->
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<td class="memname">int <a class="el" href="structs__mdgrid.html#7bc6cc3285c21b21f6d5eb0e7a9499aa">s_mdgrid::ny</a> </td>
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<p>Definition at line <a class="el" href="mdpbase_8h-source.html#l00088">88</a> of file <a class="el" href="mdpbase_8h-source.html">mdpbase.h</a>.</p>
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<p>Referenced by <a class="el" href="mdpbase_8c-source.html#l00438">init_md_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00348">normalize_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00269">reset_grid()</a>, and <a class="el" href="mdpout_8c-source.html#l00095">write_md_grid()</a>.</p>
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<a class="anchor" name="8508a0d47d05386bd5fcc6ae8262cc30"></a><!-- doxytag: member="s_mdgrid::nz" ref="8508a0d47d05386bd5fcc6ae8262cc30" args="" -->
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<td class="memname">int <a class="el" href="structs__mdgrid.html#8508a0d47d05386bd5fcc6ae8262cc30">s_mdgrid::nz</a> </td>
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gridsize at the x, y, z axis
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<p>Definition at line <a class="el" href="mdpbase_8h-source.html#l00088">88</a> of file <a class="el" href="mdpbase_8h-source.html">mdpbase.h</a>.</p>
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<p>Referenced by <a class="el" href="mdpbase_8c-source.html#l00438">init_md_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00348">normalize_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00269">reset_grid()</a>, and <a class="el" href="mdpout_8c-source.html#l00095">write_md_grid()</a>.</p>
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<a class="anchor" name="94dd10e0212b99431ccf16d94806444e"></a><!-- doxytag: member="s_mdgrid::resolution" ref="94dd10e0212b99431ccf16d94806444e" args="" -->
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<td class="memname">float <a class="el" href="structs__mdgrid.html#94dd10e0212b99431ccf16d94806444e">s_mdgrid::resolution</a> </td>
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resolution of the grid; in general 1A
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<p>Definition at line <a class="el" href="mdpbase_8h-source.html#l00089">89</a> of file <a class="el" href="mdpbase_8h-source.html">mdpbase.h</a>.</p>
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<p>Referenced by <a class="el" href="mdpbase_8c-source.html#l00104">calculate_md_dens_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00438">init_md_grid()</a>, <a class="el" href="mdpbase_8c-source.html#l00295">project_grid_on_atoms()</a>, <a class="el" href="mdpbase_8c-source.html#l00184">update_md_grid()</a>, and <a class="el" href="mdpout_8c-source.html#l00095">write_md_grid()</a>.</p>
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<a class="anchor" name="7b77c647c68686186aa64afdd9675887"></a><!-- doxytag: member="s_mdgrid::n_snapshots" ref="7b77c647c68686186aa64afdd9675887" args="" -->
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<td class="memname">int <a class="el" href="structs__mdgrid.html#7b77c647c68686186aa64afdd9675887">s_mdgrid::n_snapshots</a> </td>
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number of snapshots of the trajectory
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<p>Definition at line <a class="el" href="mdpbase_8h-source.html#l00090">90</a> of file <a class="el" href="mdpbase_8h-source.html">mdpbase.h</a>.</p>
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<p>Referenced by <a class="el" href="mdpocket_8c-source.html#l00089">mdpocket_detect()</a>, and <a class="el" href="mdpbase_8c-source.html#l00295">project_grid_on_atoms()</a>.</p>
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<hr>The documentation for this struct was generated from the following file:<ul>
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<li><a class="el" href="mdpbase_8h-source.html">mdpbase.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
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<img src="doxygen.png" alt="doxygen" align="middle" border="0"></a> 1.5.6 </small></address>
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