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<h1>sVatom Struct Reference<br>
<small>
[<a class="el" href="group__Vatom.html">Vatom class</a>]</small>
</h1><!-- doxytag: class="sVatom" -->Contains public data members for Vatom class/module.
<a href="#_details">More...</a>
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<code>#include <<a class="el" href="vatom_8h-source.html">vatom.h</a>></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">double </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVatom.html#9cfafc952c87cfe3e949335ce38213ba">position</a> [3]</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVatom.html#692afd304c95f0b98562004e18d76a06">radius</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVatom.html#38efa6ff99f002b02b33c76d30828ab7">charge</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVatom.html#46436393dcaa46cce448d6909d829a7b">partID</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVatom.html#7e1f1d7e3c923ae08892fc3a1d32acbf">epsilon</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVatom.html#c7be2207851c9dc8ed827c31476bbf02">id</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVatom.html#3c554b47b5c6307e7e2a5a0aa52780ce">resName</a> [VMAX_RECLEN]</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVatom.html#1fa88f3fb664646ad8649da86ebb0599">atomName</a> [VMAX_RECLEN]</td></tr>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
Contains public data members for Vatom class/module.
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<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker, David Gohara, Mike Schneiders </dd></dl>
<hr><h2>Field Documentation</h2>
<a class="anchor" name="1fa88f3fb664646ad8649da86ebb0599"></a><!-- doxytag: member="sVatom::atomName" ref="1fa88f3fb664646ad8649da86ebb0599" args="[VMAX_RECLEN]" -->
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<td class="memname">char <a class="el" href="structsVatom.html#1fa88f3fb664646ad8649da86ebb0599">sVatom::atomName</a>[VMAX_RECLEN] </td>
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<p>
Atom name from PDB/PDR file
<p>Referenced by <a class="el" href="vatom_8c-source.html#l00201">Vatom_getAtomName()</a>, and <a class="el" href="vatom_8c-source.html#l00194">Vatom_setAtomName()</a>.</p>
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<a class="anchor" name="38efa6ff99f002b02b33c76d30828ab7"></a><!-- doxytag: member="sVatom::charge" ref="38efa6ff99f002b02b33c76d30828ab7" args="" -->
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<td class="memname">double <a class="el" href="structsVatom.html#38efa6ff99f002b02b33c76d30828ab7">sVatom::charge</a> </td>
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<p>
Atomic charge
<p>Referenced by <a class="el" href="valist_8c-source.html#l00853">Valist_getStatistics()</a>, <a class="el" href="vatom_8c-source.html#l00118">Vatom_getCharge()</a>, and <a class="el" href="vatom_8c-source.html#l00111">Vatom_setCharge()</a>.</p>
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<a class="anchor" name="7e1f1d7e3c923ae08892fc3a1d32acbf"></a><!-- doxytag: member="sVatom::epsilon" ref="7e1f1d7e3c923ae08892fc3a1d32acbf" args="" -->
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<td class="memname">double <a class="el" href="structsVatom.html#7e1f1d7e3c923ae08892fc3a1d32acbf">sVatom::epsilon</a> </td>
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<p>
Epsilon value for WCA calculations
<p>Referenced by <a class="el" href="vacc_8c-source.html#l01655">Vacc_wcaForceAtom()</a>.</p>
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<a class="anchor" name="c7be2207851c9dc8ed827c31476bbf02"></a><!-- doxytag: member="sVatom::id" ref="c7be2207851c9dc8ed827c31476bbf02" args="" -->
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<td class="memname">int <a class="el" href="structsVatom.html#c7be2207851c9dc8ed827c31476bbf02">sVatom::id</a> </td>
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<p>
Atomic ID; this should be a unique non-negative integer assigned based on the index of the atom in a Valist atom array
<p>Referenced by <a class="el" href="vacc_8c-source.html#l00083">ivdwAccExclus()</a>, <a class="el" href="vacc_8c-source.html#l00435">splineAcc()</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="46436393dcaa46cce448d6909d829a7b"></a><!-- doxytag: member="sVatom::partID" ref="46436393dcaa46cce448d6909d829a7b" args="" -->
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<td class="memname">double <a class="el" href="structsVatom.html#46436393dcaa46cce448d6909d829a7b">sVatom::partID</a> </td>
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<p>
Partition value for assigning atoms to particular processors and/or partitions
<p>Referenced by <a class="el" href="vpmg_8c-source.html#l02127">extEnergy()</a>, <a class="el" href="vpmg_8c-source.html#l05509">qfForceSpline1()</a>, <a class="el" href="vpmg_8c-source.html#l05645">qfForceSpline2()</a>, <a class="el" href="vatom_8c-source.html#l00140">Vatom_ctor2()</a>, <a class="el" href="vatom_8c-source.html#l00069">Vatom_getPartID()</a>, <a class="el" href="vatom_8c-source.html#l00076">Vatom_setPartID()</a>, <a class="el" href="vpmg_8c-source.html#l05211">Vpmg_dbForce()</a>, <a class="el" href="vpmg_8c-source.html#l05047">Vpmg_ibForce()</a>, <a class="el" href="vpmg_8c-source.html#l01592">Vpmg_qfAtomEnergy()</a>, <a class="el" href="vpmg_8c-source.html#l01507">Vpmg_qfEnergyPoint()</a>, <a class="el" href="vpmg_8c-source.html#l00553">Vpmg_setPart()</a>, and <a class="el" href="vpmg_8c-source.html#l00798">Vpmg_unsetPart()</a>.</p>
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<a class="anchor" name="9cfafc952c87cfe3e949335ce38213ba"></a><!-- doxytag: member="sVatom::position" ref="9cfafc952c87cfe3e949335ce38213ba" args="[3]" -->
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<td class="memname">double <a class="el" href="structsVatom.html#9cfafc952c87cfe3e949335ce38213ba">sVatom::position</a>[3] </td>
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<p>
Atomic position
<p>Referenced by <a class="el" href="vpmg_8c-source.html#l02127">extEnergy()</a>, <a class="el" href="vacc_8c-source.html#l00083">ivdwAccExclus()</a>, <a class="el" href="valist_8c-source.html#l00853">Valist_getStatistics()</a>, <a class="el" href="vatom_8c-source.html#l00062">Vatom_getPosition()</a>, <a class="el" href="vatom_8c-source.html#l00155">Vatom_setPosition()</a>, and <a class="el" href="vpmg_8c-source.html#l00553">Vpmg_setPart()</a>.</p>
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<a class="anchor" name="692afd304c95f0b98562004e18d76a06"></a><!-- doxytag: member="sVatom::radius" ref="692afd304c95f0b98562004e18d76a06" args="" -->
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<td class="memname">double <a class="el" href="structsVatom.html#692afd304c95f0b98562004e18d76a06">sVatom::radius</a> </td>
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<p>
Atomic radius
<p>Referenced by <a class="el" href="vacc_8c-source.html#l00083">ivdwAccExclus()</a>, <a class="el" href="vacc_8c-source.html#l01655">Vacc_wcaForceAtom()</a>, <a class="el" href="valist_8c-source.html#l00853">Valist_getStatistics()</a>, <a class="el" href="vatom_8c-source.html#l00104">Vatom_getRadius()</a>, and <a class="el" href="vatom_8c-source.html#l00097">Vatom_setRadius()</a>.</p>
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<a class="anchor" name="3c554b47b5c6307e7e2a5a0aa52780ce"></a><!-- doxytag: member="sVatom::resName" ref="3c554b47b5c6307e7e2a5a0aa52780ce" args="[VMAX_RECLEN]" -->
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<td class="memname">char <a class="el" href="structsVatom.html#3c554b47b5c6307e7e2a5a0aa52780ce">sVatom::resName</a>[VMAX_RECLEN] </td>
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<p>
Residue name from PDB/PQR file
<p>Referenced by <a class="el" href="vatom_8c-source.html#l00186">Vatom_getResName()</a>, and <a class="el" href="vatom_8c-source.html#l00179">Vatom_setResName()</a>.</p>
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<hr>The documentation for this struct was generated from the following file:<ul>
<li><a class="el" href="vatom_8h-source.html">vatom.h</a></ul>
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