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<h1>Vclist class</h1>Atom cell list.
<a href="#_details">More...</a>
<p>
<table border="0" cellpadding="0" cellspacing="0">
<tr><td></td></tr>
<tr><td colspan="2"><br><h2>Data Structures</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">struct </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVclistCell.html">sVclistCell</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Atom cell list cell. <a href="structsVclistCell.html#_details">More...</a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">struct </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVclist.html">sVclist</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Atom cell list. <a href="structsVclist.html#_details">More...</a><br></td></tr>
<tr><td colspan="2"><br><h2>Files</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">file </td><td class="memItemRight" valign="bottom"><a class="el" href="vclist_8h.html">vclist.h</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Contains declarations for class Vclist. <br></td></tr>
<p>
<tr><td class="memItemLeft" nowrap align="right" valign="top">file </td><td class="memItemRight" valign="bottom"><a class="el" href="vclist_8c.html">vclist.c</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Class Vclist methods. <br></td></tr>
<p>
<tr><td colspan="2"><br><h2>Typedefs</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="ga8222220f7c6fce1c1f6f2212a81b7f9"></a><!-- doxytag: member="Vclist::VclistCell" ref="ga8222220f7c6fce1c1f6f2212a81b7f9" args="" -->
typedef struct <a class="el" href="structsVclistCell.html">sVclistCell</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#ga8222220f7c6fce1c1f6f2212a81b7f9">VclistCell</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Declaration of the VclistCell class as the VclistCell structure. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="g6125c1da9805ceda9e099195bd8a8992"></a><!-- doxytag: member="Vclist::Vclist" ref="g6125c1da9805ceda9e099195bd8a8992" args="" -->
typedef struct <a class="el" href="structsVclist.html">sVclist</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#g6125c1da9805ceda9e099195bd8a8992">Vclist</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Declaration of the Vclist class as the Vclist structure. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="gcc3f2f310718db10fc2592dd85495ef5"></a><!-- doxytag: member="Vclist::Vclist_DomainMode" ref="gcc3f2f310718db10fc2592dd85495ef5" args="" -->
typedef enum <a class="el" href="group__Vclist.html#g4efd3ee8fc4f3862c08a8ccd268dfd78">eVclist_DomainMode</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#gcc3f2f310718db10fc2592dd85495ef5">Vclist_DomainMode</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Declaration of Vclist_DomainMode enumeration type. <br></td></tr>
<tr><td colspan="2"><br><h2>Enumerations</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">enum </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#g4efd3ee8fc4f3862c08a8ccd268dfd78">eVclist_DomainMode</a> { <br>
<a class="el" href="group__Vclist.html#gg4efd3ee8fc4f3862c08a8ccd268dfd781115764c7ab2cb3ec7c0d11715b1df7c">CLIST_AUTO_DOMAIN</a>,
<br>
<a class="el" href="group__Vclist.html#gg4efd3ee8fc4f3862c08a8ccd268dfd787d10f403f2733d4b215befcba67d2ea1">CLIST_MANUAL_DOMAIN</a>
<br>
}</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Atom cell list domain setup mode. <a href="group__Vclist.html#g4efd3ee8fc4f3862c08a8ccd268dfd78">More...</a><br></td></tr>
<tr><td colspan="2"><br><h2>Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">unsigned long int </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#g33ca2cc21cd2619b4eb3b19f3f4b612e">Vclist_memChk</a> (<a class="el" href="structsVclist.html">Vclist</a> *thee)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get number of bytes in this object and its members. <a href="#g33ca2cc21cd2619b4eb3b19f3f4b612e"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#ga67500e4f221d3f965c2ff48dee31593">Vclist_maxRadius</a> (<a class="el" href="structsVclist.html">Vclist</a> *thee)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get the max probe radius value (in A) the cell list was constructed with. <a href="#ga67500e4f221d3f965c2ff48dee31593"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="structsVclist.html">Vclist</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#gc83dccbf803e2057b06f036a453c20a3">Vclist_ctor</a> (<a class="el" href="structsValist.html">Valist</a> *alist, double max_radius, int npts[VAPBS_DIM], <a class="el" href="group__Vclist.html#gcc3f2f310718db10fc2592dd85495ef5">Vclist_DomainMode</a> mode, double lower_corner[VAPBS_DIM], double upper_corner[VAPBS_DIM])</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Construct the cell list object. <a href="#gc83dccbf803e2057b06f036a453c20a3"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">Vrc_Codes </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#g798ed148204bc72711ce8fa8ff9088eb">Vclist_ctor2</a> (<a class="el" href="structsVclist.html">Vclist</a> *thee, <a class="el" href="structsValist.html">Valist</a> *alist, double max_radius, int npts[VAPBS_DIM], <a class="el" href="group__Vclist.html#gcc3f2f310718db10fc2592dd85495ef5">Vclist_DomainMode</a> mode, double lower_corner[VAPBS_DIM], double upper_corner[VAPBS_DIM])</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">FORTRAN stub to construct the cell list object. <a href="#g798ed148204bc72711ce8fa8ff9088eb"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#gb308342d1cbeebfdf235380c4ec1b4c1">Vclist_dtor</a> (<a class="el" href="structsVclist.html">Vclist</a> **thee)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Destroy object. <a href="#gb308342d1cbeebfdf235380c4ec1b4c1"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#g2f1115d21a8e5febfe45e1426483ecef">Vclist_dtor2</a> (<a class="el" href="structsVclist.html">Vclist</a> *thee)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">FORTRAN stub to destroy object. <a href="#g2f1115d21a8e5febfe45e1426483ecef"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="structsVclistCell.html">VclistCell</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#g13dc2b36b0eb96f433ee79566bdd45e4">Vclist_getCell</a> (<a class="el" href="structsVclist.html">Vclist</a> *thee, double position[VAPBS_DIM])</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Return cell corresponding to specified position or return VNULL. <a href="#g13dc2b36b0eb96f433ee79566bdd45e4"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="structsVclistCell.html">VclistCell</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#gc97c7187471d15594cb466fe80fa2da9">VclistCell_ctor</a> (int natoms)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Allocate and construct a cell list cell object. <a href="#gc97c7187471d15594cb466fe80fa2da9"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">Vrc_Codes </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#gf3843a34548f444ff74a5a1a580556dd">VclistCell_ctor2</a> (<a class="el" href="structsVclistCell.html">VclistCell</a> *thee, int natoms)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Construct a cell list object. <a href="#gf3843a34548f444ff74a5a1a580556dd"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#g81f16577759d60286b5d6971c2022b70">VclistCell_dtor</a> (<a class="el" href="structsVclistCell.html">VclistCell</a> **thee)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Destroy object. <a href="#g81f16577759d60286b5d6971c2022b70"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">void </td><td class="memItemRight" valign="bottom"><a class="el" href="group__Vclist.html#g7cccaf1f87a5906738d43c06d86c5af4">VclistCell_dtor2</a> (<a class="el" href="structsVclistCell.html">VclistCell</a> *thee)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">FORTRAN stub to destroy object. <a href="#g7cccaf1f87a5906738d43c06d86c5af4"></a><br></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
Atom cell list. <hr><h2>Enumeration Type Documentation</h2>
<a class="anchor" name="g4efd3ee8fc4f3862c08a8ccd268dfd78"></a><!-- doxytag: member="vclist.h::eVclist_DomainMode" ref="g4efd3ee8fc4f3862c08a8ccd268dfd78" args="" -->
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<td class="memname">enum <a class="el" href="group__Vclist.html#g4efd3ee8fc4f3862c08a8ccd268dfd78">eVclist_DomainMode</a> </td>
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<p>
Atom cell list domain setup mode.
<p>
<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker </dd></dl>
<dl compact><dt><b>Enumerator: </b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em><a class="anchor" name="gg4efd3ee8fc4f3862c08a8ccd268dfd781115764c7ab2cb3ec7c0d11715b1df7c"></a><!-- doxytag: member="CLIST_AUTO_DOMAIN" ref="gg4efd3ee8fc4f3862c08a8ccd268dfd781115764c7ab2cb3ec7c0d11715b1df7c" args="" -->CLIST_AUTO_DOMAIN</em> </td><td>
Setup the cell list domain automatically to encompass the entire molecule </td></tr>
<tr><td valign="top"><em><a class="anchor" name="gg4efd3ee8fc4f3862c08a8ccd268dfd787d10f403f2733d4b215befcba67d2ea1"></a><!-- doxytag: member="CLIST_MANUAL_DOMAIN" ref="gg4efd3ee8fc4f3862c08a8ccd268dfd787d10f403f2733d4b215befcba67d2ea1" args="" -->CLIST_MANUAL_DOMAIN</em> </td><td>
Specify the cell list domain manually through the constructor </td></tr>
</table>
</dl>
</div>
</div><p>
<hr><h2>Function Documentation</h2>
<a class="anchor" name="gc83dccbf803e2057b06f036a453c20a3"></a><!-- doxytag: member="vclist.h::Vclist_ctor" ref="gc83dccbf803e2057b06f036a453c20a3" args="(Valist *alist, double max_radius, int npts[VAPBS_DIM], Vclist_DomainMode mode, double lower_corner[VAPBS_DIM], double upper_corner[VAPBS_DIM])" -->
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<td class="memname"><a class="el" href="structsVclist.html">Vclist</a>* Vclist_ctor </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structsValist.html">Valist</a> * </td>
<td class="paramname"> <em>alist</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">double </td>
<td class="paramname"> <em>max_radius</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"> <em>npts</em>[VAPBS_DIM], </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="group__Vclist.html#gcc3f2f310718db10fc2592dd85495ef5">Vclist_DomainMode</a> </td>
<td class="paramname"> <em>mode</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">double </td>
<td class="paramname"> <em>lower_corner</em>[VAPBS_DIM], </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">double </td>
<td class="paramname"> <em>upper_corner</em>[VAPBS_DIM]</td><td> </td>
</tr>
<tr>
<td></td>
<td>)</td>
<td></td><td></td><td></td>
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<p>
Construct the cell list object.
<p>
<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker </dd></dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Newly allocated Vclist object </dd></dl>
<dl compact><dt><b>Parameters: </b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em>max_radius</em> </td><td>
Molecule for cell list queries </td></tr>
<tr><td valign="top"><em>npts</em> </td><td>
Max probe radius (Å) to be queried </td></tr>
<tr><td valign="top"><em>mode</em> </td><td>
Number of in hash table points in each direction </td></tr>
<tr><td valign="top"><em>lower_corner</em> </td><td>
Mode to construct table </td></tr>
<tr><td valign="top"><em>upper_corner</em> </td><td>
Hash table lower corner for manual construction (see mode variable); ignored otherwise Hash table upper corner for manual construction (see mode variable); ignored otherwise </td></tr>
</table>
</dl>
<p>References <a class="el" href="vclist_8c-source.html#l00346">Vclist_ctor2()</a>, and <a class="el" href="vhal_8h-source.html#l00075">VRC_SUCCESS</a>.</p>
<p>Referenced by <a class="el" href="routines_8c-source.html#l03696">initAPOL()</a>, and <a class="el" href="vpbe_8c-source.html#l00212">Vpbe_ctor2()</a>.</p>
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<p><center><img src="group__Vclist_gc83dccbf803e2057b06f036a453c20a3_cgraph.png" border="0" usemap="#group__Vclist_gc83dccbf803e2057b06f036a453c20a3_cgraph_map" alt=""></center>
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<a class="anchor" name="g798ed148204bc72711ce8fa8ff9088eb"></a><!-- doxytag: member="vclist.h::Vclist_ctor2" ref="g798ed148204bc72711ce8fa8ff9088eb" args="(Vclist *thee, Valist *alist, double max_radius, int npts[VAPBS_DIM], Vclist_DomainMode mode, double lower_corner[VAPBS_DIM], double upper_corner[VAPBS_DIM])" -->
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<td class="memname">Vrc_Codes Vclist_ctor2 </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structsVclist.html">Vclist</a> * </td>
<td class="paramname"> <em>thee</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="structsValist.html">Valist</a> * </td>
<td class="paramname"> <em>alist</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">double </td>
<td class="paramname"> <em>max_radius</em>, </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">int </td>
<td class="paramname"> <em>npts</em>[VAPBS_DIM], </td>
</tr>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype"><a class="el" href="group__Vclist.html#gcc3f2f310718db10fc2592dd85495ef5">Vclist_DomainMode</a> </td>
<td class="paramname"> <em>mode</em>, </td>
</tr>
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<td class="paramkey"></td>
<td></td>
<td class="paramtype">double </td>
<td class="paramname"> <em>lower_corner</em>[VAPBS_DIM], </td>
</tr>
<tr>
<td class="paramkey"></td>
<td></td>
<td class="paramtype">double </td>
<td class="paramname"> <em>upper_corner</em>[VAPBS_DIM]</td><td> </td>
</tr>
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<td></td>
<td>)</td>
<td></td><td></td><td></td>
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<p>
FORTRAN stub to construct the cell list object.
<p>
<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker, Yong Huang </dd></dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Success enumeration </dd></dl>
<dl compact><dt><b>Parameters: </b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em>alist</em> </td><td>
Memory for Vclist objet </td></tr>
<tr><td valign="top"><em>max_radius</em> </td><td>
Molecule for cell list queries </td></tr>
<tr><td valign="top"><em>npts</em> </td><td>
Max probe radius (Å) to be queried </td></tr>
<tr><td valign="top"><em>mode</em> </td><td>
Number of in hash table points in each direction </td></tr>
<tr><td valign="top"><em>lower_corner</em> </td><td>
Mode to construct table </td></tr>
<tr><td valign="top"><em>upper_corner</em> </td><td>
Hash table lower corner for manual construction (see mode variable); ignored otherwise Hash table upper corner for manual construction (see mode variable); ignored otherwise </td></tr>
</table>
</dl>
<p>References <a class="el" href="vclist_8h-source.html#l00120">sVclist::cells</a>, <a class="el" href="vclist_8h-source.html#l00118">sVclist::n</a>, <a class="el" href="vclist_8h-source.html#l00098">sVclistCell::natoms</a>, <a class="el" href="vclist_8h-source.html#l00114">sVclist::vmem</a>, <a class="el" href="vhal_8h-source.html#l00074">VRC_FAILURE</a>, and <a class="el" href="vhal_8h-source.html#l00075">VRC_SUCCESS</a>.</p>
<p>Referenced by <a class="el" href="vclist_8c-source.html#l00078">Vclist_ctor()</a>.</p>
</div>
</div><p>
<a class="anchor" name="gb308342d1cbeebfdf235380c4ec1b4c1"></a><!-- doxytag: member="vclist.h::Vclist_dtor" ref="gb308342d1cbeebfdf235380c4ec1b4c1" args="(Vclist **thee)" -->
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<td class="memname">void Vclist_dtor </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structsVclist.html">Vclist</a> ** </td>
<td class="paramname"> <em>thee</em> </td>
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<p>
Destroy object.
<p>
<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker </dd></dl>
<dl compact><dt><b>Parameters: </b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em>thee</em> </td><td>
Pointer to memory location of object </td></tr>
</table>
</dl>
<p>References <a class="el" href="vclist_8c-source.html#l00411">Vclist_dtor2()</a>.</p>
<p>Referenced by <a class="el" href="routines_8c-source.html#l03696">initAPOL()</a>, and <a class="el" href="vpbe_8c-source.html#l00407">Vpbe_dtor2()</a>.</p>
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<p><center><img src="group__Vclist_gb308342d1cbeebfdf235380c4ec1b4c1_cgraph.png" border="0" usemap="#group__Vclist_gb308342d1cbeebfdf235380c4ec1b4c1_cgraph_map" alt=""></center>
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<a class="anchor" name="g2f1115d21a8e5febfe45e1426483ecef"></a><!-- doxytag: member="vclist.h::Vclist_dtor2" ref="g2f1115d21a8e5febfe45e1426483ecef" args="(Vclist *thee)" -->
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<td class="memname">void Vclist_dtor2 </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structsVclist.html">Vclist</a> * </td>
<td class="paramname"> <em>thee</em> </td>
<td> ) </td>
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<p>
FORTRAN stub to destroy object.
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<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker </dd></dl>
<dl compact><dt><b>Parameters: </b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em>thee</em> </td><td>
Pointer to object </td></tr>
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</dl>
<p>References <a class="el" href="vclist_8h-source.html#l00120">sVclist::cells</a>, <a class="el" href="vclist_8h-source.html#l00118">sVclist::n</a>, <a class="el" href="vclist_8c-source.html#l00497">VclistCell_dtor2()</a>, and <a class="el" href="vclist_8h-source.html#l00114">sVclist::vmem</a>.</p>
<p>Referenced by <a class="el" href="vclist_8c-source.html#l00400">Vclist_dtor()</a>.</p>
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<a class="anchor" name="g13dc2b36b0eb96f433ee79566bdd45e4"></a><!-- doxytag: member="vclist.h::Vclist_getCell" ref="g13dc2b36b0eb96f433ee79566bdd45e4" args="(Vclist *thee, double position[VAPBS_DIM])" -->
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<td class="memname"><a class="el" href="structsVclistCell.html">VclistCell</a>* Vclist_getCell </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structsVclist.html">Vclist</a> * </td>
<td class="paramname"> <em>thee</em>, </td>
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<td class="paramtype">double </td>
<td class="paramname"> <em>position</em>[VAPBS_DIM]</td><td> </td>
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<p>
Return cell corresponding to specified position or return VNULL.
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<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker </dd></dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Pointer to VclistCell object or VNULL if no cell available (away from molecule). </dd></dl>
<dl compact><dt><b>Parameters: </b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em>position</em> </td><td>
Pointer to Vclist cell list Position to evaluate </td></tr>
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<p>References <a class="el" href="vclist_8h-source.html#l00120">sVclist::cells</a>, <a class="el" href="vclist_8h-source.html#l00121">sVclist::lower_corner</a>, <a class="el" href="vclist_8h-source.html#l00117">sVclist::npts</a>, and <a class="el" href="vclist_8h-source.html#l00123">sVclist::spacs</a>.</p>
<p>Referenced by <a class="el" href="vacc_8c-source.html#l00083">ivdwAccExclus()</a>, <a class="el" href="vacc_8c-source.html#l00579">Vacc_fastMolAcc()</a>, <a class="el" href="vacc_8c-source.html#l00470">Vacc_splineAcc()</a>, and <a class="el" href="vacc_8c-source.html#l00503">Vacc_splineAccGrad()</a>.</p>
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<a class="anchor" name="ga67500e4f221d3f965c2ff48dee31593"></a><!-- doxytag: member="vclist.h::Vclist_maxRadius" ref="ga67500e4f221d3f965c2ff48dee31593" args="(Vclist *thee)" -->
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<td class="memname">double Vclist_maxRadius </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structsVclist.html">Vclist</a> * </td>
<td class="paramname"> <em>thee</em> </td>
<td> ) </td>
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<p>
Get the max probe radius value (in A) the cell list was constructed with.
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<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker </dd></dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Max probe radius (in A) </dd></dl>
<dl compact><dt><b>Parameters: </b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em>thee</em> </td><td>
Cell list object </td></tr>
</table>
</dl>
<p>References <a class="el" href="vclist_8h-source.html#l00119">sVclist::max_radius</a>.</p>
<p>Referenced by <a class="el" href="vacc_8c-source.html#l00083">ivdwAccExclus()</a>, <a class="el" href="vacc_8c-source.html#l00470">Vacc_splineAcc()</a>, <a class="el" href="vacc_8c-source.html#l00503">Vacc_splineAccGrad()</a>, and <a class="el" href="vacc_8c-source.html#l00143">Vacc_storeParms()</a>.</p>
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<a class="anchor" name="g33ca2cc21cd2619b4eb3b19f3f4b612e"></a><!-- doxytag: member="vclist.h::Vclist_memChk" ref="g33ca2cc21cd2619b4eb3b19f3f4b612e" args="(Vclist *thee)" -->
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<td class="memname">unsigned long int Vclist_memChk </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structsVclist.html">Vclist</a> * </td>
<td class="paramname"> <em>thee</em> </td>
<td> ) </td>
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<p>
Get number of bytes in this object and its members.
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<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker </dd></dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Number of bytes allocated for object </dd></dl>
<dl compact><dt><b>Parameters: </b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em>thee</em> </td><td>
Object for memory check </td></tr>
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<p>References <a class="el" href="vclist_8h-source.html#l00114">sVclist::vmem</a>.</p>
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<a class="anchor" name="gc97c7187471d15594cb466fe80fa2da9"></a><!-- doxytag: member="vclist.h::VclistCell_ctor" ref="gc97c7187471d15594cb466fe80fa2da9" args="(int natoms)" -->
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<td class="memname"><a class="el" href="structsVclistCell.html">VclistCell</a>* VclistCell_ctor </td>
<td>(</td>
<td class="paramtype">int </td>
<td class="paramname"> <em>natoms</em> </td>
<td> ) </td>
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<p>
Allocate and construct a cell list cell object.
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<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker </dd></dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Pointer to newly-allocated and constructed object. </dd></dl>
<dl compact><dt><b>Parameters: </b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em>natoms</em> </td><td>
Number of atoms associated with this cell </td></tr>
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<p>References <a class="el" href="vclist_8c-source.html#l00464">VclistCell_ctor2()</a>, and <a class="el" href="vhal_8h-source.html#l00075">VRC_SUCCESS</a>.</p>
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<a class="anchor" name="gf3843a34548f444ff74a5a1a580556dd"></a><!-- doxytag: member="vclist.h::VclistCell_ctor2" ref="gf3843a34548f444ff74a5a1a580556dd" args="(VclistCell *thee, int natoms)" -->
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<td class="memname">Vrc_Codes VclistCell_ctor2 </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structsVclistCell.html">VclistCell</a> * </td>
<td class="paramname"> <em>thee</em>, </td>
</tr>
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<td class="paramtype">int </td>
<td class="paramname"> <em>natoms</em></td><td> </td>
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<p>
Construct a cell list object.
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<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker, Yong Huang </dd></dl>
<dl class="return" compact><dt><b>Returns:</b></dt><dd>Success enumeration </dd></dl>
<dl compact><dt><b>Parameters: </b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em>natoms</em> </td><td>
Memory location for object Number of atoms associated with this cell </td></tr>
</table>
</dl>
<p>References <a class="el" href="vclist_8h-source.html#l00097">sVclistCell::atoms</a>, <a class="el" href="vclist_8h-source.html#l00098">sVclistCell::natoms</a>, <a class="el" href="vhal_8h-source.html#l00074">VRC_FAILURE</a>, and <a class="el" href="vhal_8h-source.html#l00075">VRC_SUCCESS</a>.</p>
<p>Referenced by <a class="el" href="vclist_8c-source.html#l00452">VclistCell_ctor()</a>.</p>
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<a class="anchor" name="g81f16577759d60286b5d6971c2022b70"></a><!-- doxytag: member="vclist.h::VclistCell_dtor" ref="g81f16577759d60286b5d6971c2022b70" args="(VclistCell **thee)" -->
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<td class="memname">void VclistCell_dtor </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structsVclistCell.html">VclistCell</a> ** </td>
<td class="paramname"> <em>thee</em> </td>
<td> ) </td>
<td></td>
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<p>
Destroy object.
<p>
<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker </dd></dl>
<dl compact><dt><b>Parameters: </b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em>thee</em> </td><td>
Pointer to memory location of object </td></tr>
</table>
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<p>References <a class="el" href="vclist_8c-source.html#l00497">VclistCell_dtor2()</a>.</p>
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<a class="anchor" name="g7cccaf1f87a5906738d43c06d86c5af4"></a><!-- doxytag: member="vclist.h::VclistCell_dtor2" ref="g7cccaf1f87a5906738d43c06d86c5af4" args="(VclistCell *thee)" -->
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<td class="memname">void VclistCell_dtor2 </td>
<td>(</td>
<td class="paramtype"><a class="el" href="structsVclistCell.html">VclistCell</a> * </td>
<td class="paramname"> <em>thee</em> </td>
<td> ) </td>
<td></td>
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<p>
FORTRAN stub to destroy object.
<p>
<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker </dd></dl>
<dl compact><dt><b>Parameters: </b></dt><dd>
<table border="0" cellspacing="2" cellpadding="0">
<tr><td valign="top"><em>thee</em> </td><td>
Pointer to object </td></tr>
</table>
</dl>
<p>References <a class="el" href="vclist_8h-source.html#l00097">sVclistCell::atoms</a>, and <a class="el" href="vclist_8h-source.html#l00098">sVclistCell::natoms</a>.</p>
<p>Referenced by <a class="el" href="vclist_8c-source.html#l00411">Vclist_dtor2()</a>, and <a class="el" href="vclist_8c-source.html#l00486">VclistCell_dtor()</a>.</p>
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