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<h1>sVparam_AtomData Struct Reference<br>
<small>
[<a class="el" href="group__Vparam.html">Vparam class</a>]</small>
</h1><!-- doxytag: class="sVparam_AtomData" -->AtomData sub-class; stores atom data.
<a href="#_details">More...</a>
<p>
<code>#include <<a class="el" href="vparam_8h-source.html">vparam.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">char </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVparam__AtomData.html#af62189184b2329e3d92eab74e71117f">atomName</a> [VMAX_ARGLEN]</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">char </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVparam__AtomData.html#c39ff9d6c335ec230f75417caa9f2036">resName</a> [VMAX_ARGLEN]</td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVparam__AtomData.html#68cd4c5e3644928adbeb0a1639b79e67">charge</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVparam__AtomData.html#d843b7ecbb678acfbb612f5f99a4904d">radius</a></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="structsVparam__AtomData.html#fe383ea79dfa12f2d37160fd1882493d">epsilon</a></td></tr>
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<hr><a name="_details"></a><h2>Detailed Description</h2>
AtomData sub-class; stores atom data.
<p>
<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan Baker </dd></dl>
<dl class="note" compact><dt><b>Note:</b></dt><dd>The epsilon and radius members of this class refer use the following formula for calculating the van der Waals energy of atom <img class="formulaInl" alt="$i$" src="form_23.png"> interacting with atom <img class="formulaInl" alt="$j$" src="form_29.png">: <p class="formulaDsp">
<img class="formulaDsp" alt="\[ V_{ij}(r_{ij}) = \epsilon_{ij} \left[ \left( \frac{\sigma_{ij}}{r_{ij}} \right)^{12} - 2 \left( \frac{\sigma_{ij}}{r_{ij}} \right)^{6} \right] \]" src="form_30.png">
<p>
where <img class="formulaInl" alt="$\epsilon_{ij} = \sqrt{\epsilon_i \epsilon_j}$" src="form_31.png"> is the well-depth (in the desired energy units), <img class="formulaInl" alt="$r_{ij}$" src="form_32.png"> is the distance between atoms <img class="formulaInl" alt="$i$" src="form_23.png"> and <img class="formulaInl" alt="$j$" src="form_29.png">, and <img class="formulaInl" alt="$\sigma_{ij} = \sigma_i + \sigma_j$" src="form_33.png"> is the sum of the van der Waals radii. </dd></dl>
<hr><h2>Field Documentation</h2>
<a class="anchor" name="af62189184b2329e3d92eab74e71117f"></a><!-- doxytag: member="sVparam_AtomData::atomName" ref="af62189184b2329e3d92eab74e71117f" args="[VMAX_ARGLEN]" -->
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<td class="memname">char <a class="el" href="structsVparam__AtomData.html#af62189184b2329e3d92eab74e71117f">sVparam_AtomData::atomName</a>[VMAX_ARGLEN] </td>
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<p>
Atom name
<p>Referenced by <a class="el" href="vparam_8c-source.html#l00694">readFlatFileLine()</a>, <a class="el" href="vparam_8c-source.html#l00613">readXMLFileAtom()</a>, <a class="el" href="vparam_8c-source.html#l00574">Vparam_AtomData_copyTo()</a>, and <a class="el" href="vparam_8c-source.html#l00270">Vparam_getAtomData()</a>.</p>
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<a class="anchor" name="68cd4c5e3644928adbeb0a1639b79e67"></a><!-- doxytag: member="sVparam_AtomData::charge" ref="68cd4c5e3644928adbeb0a1639b79e67" args="" -->
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<td class="memname">double <a class="el" href="structsVparam__AtomData.html#68cd4c5e3644928adbeb0a1639b79e67">sVparam_AtomData::charge</a> </td>
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<p>
Atom charge (in e)
<p>Referenced by <a class="el" href="vparam_8c-source.html#l00694">readFlatFileLine()</a>, <a class="el" href="vparam_8c-source.html#l00613">readXMLFileAtom()</a>, <a class="el" href="valist_8c-source.html#l00514">Valist_readPDB()</a>, <a class="el" href="valist_8c-source.html#l00605">Valist_readPQR()</a>, and <a class="el" href="vparam_8c-source.html#l00574">Vparam_AtomData_copyTo()</a>.</p>
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<a class="anchor" name="fe383ea79dfa12f2d37160fd1882493d"></a><!-- doxytag: member="sVparam_AtomData::epsilon" ref="fe383ea79dfa12f2d37160fd1882493d" args="" -->
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<td class="memname">double <a class="el" href="structsVparam__AtomData.html#fe383ea79dfa12f2d37160fd1882493d">sVparam_AtomData::epsilon</a> </td>
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<p>
Atom VdW well depth (<img class="formulaInl" alt="$\epsilon_i$" src="form_35.png"> above; in kJ/mol)
<p>Referenced by <a class="el" href="routines_8c-source.html#l03696">initAPOL()</a>, <a class="el" href="vparam_8c-source.html#l00694">readFlatFileLine()</a>, <a class="el" href="vparam_8c-source.html#l00613">readXMLFileAtom()</a>, <a class="el" href="valist_8c-source.html#l00514">Valist_readPDB()</a>, <a class="el" href="valist_8c-source.html#l00605">Valist_readPQR()</a>, and <a class="el" href="vparam_8c-source.html#l00574">Vparam_AtomData_copyTo()</a>.</p>
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<a class="anchor" name="d843b7ecbb678acfbb612f5f99a4904d"></a><!-- doxytag: member="sVparam_AtomData::radius" ref="d843b7ecbb678acfbb612f5f99a4904d" args="" -->
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<td class="memname">double <a class="el" href="structsVparam__AtomData.html#d843b7ecbb678acfbb612f5f99a4904d">sVparam_AtomData::radius</a> </td>
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<p>
Atom VdW radius (<img class="formulaInl" alt="$\sigma_i$" src="form_34.png"> above; in Å)
<p>Referenced by <a class="el" href="routines_8c-source.html#l03696">initAPOL()</a>, <a class="el" href="vparam_8c-source.html#l00694">readFlatFileLine()</a>, <a class="el" href="vparam_8c-source.html#l00613">readXMLFileAtom()</a>, <a class="el" href="valist_8c-source.html#l00514">Valist_readPDB()</a>, <a class="el" href="valist_8c-source.html#l00605">Valist_readPQR()</a>, and <a class="el" href="vparam_8c-source.html#l00574">Vparam_AtomData_copyTo()</a>.</p>
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<a class="anchor" name="c39ff9d6c335ec230f75417caa9f2036"></a><!-- doxytag: member="sVparam_AtomData::resName" ref="c39ff9d6c335ec230f75417caa9f2036" args="[VMAX_ARGLEN]" -->
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<td class="memname">char <a class="el" href="structsVparam__AtomData.html#c39ff9d6c335ec230f75417caa9f2036">sVparam_AtomData::resName</a>[VMAX_ARGLEN] </td>
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<p>
Residue name
<p>Referenced by <a class="el" href="vparam_8c-source.html#l00694">readFlatFileLine()</a>, <a class="el" href="vparam_8c-source.html#l00574">Vparam_AtomData_copyTo()</a>, and <a class="el" href="vparam_8c-source.html#l00448">Vparam_readFlatFile()</a>.</p>
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<hr>The documentation for this struct was generated from the following file:<ul>
<li><a class="el" href="vparam_8h-source.html">vparam.h</a></ul>
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