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<h1>pbeparm.h File Reference</h1>Contains declarations for class PBEparm.
<a href="#_details">More...</a>
<p>
<code>#include "maloc/maloc.h"</code><br>
<code>#include "<a class="el" href="vhal_8h-source.html">apbs/vhal.h</a>"</code><br>
<p>
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Include dependency graph for pbeparm.h:</div>
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<a href="pbeparm_8h-source.html">Go to the source code of this file.</a><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="structsPBEparm.html">sPBEparm</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Parameter structure for PBE variables from input files. <a href="structsPBEparm.html#_details">More...</a><br></td></tr>
<tr><td colspan="2"><br><h2>Defines</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="g6f4abc93cda2c76ae3e7d65705c4304b"></a><!-- doxytag: member="pbeparm.h::PBEPARM_MAXWRITE" ref="g6f4abc93cda2c76ae3e7d65705c4304b" args="" -->
#define </td><td class="memItemRight" valign="bottom"><a class="el" href="group__PBEparm.html#g6f4abc93cda2c76ae3e7d65705c4304b">PBEPARM_MAXWRITE</a> 10</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Number of things that can be written out in a single calculation. <br></td></tr>
<tr><td colspan="2"><br><h2>Typedefs</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="g8cc295f42b2029944d85402f93190603"></a><!-- doxytag: member="pbeparm.h::PBEparm_calcEnergy" ref="g8cc295f42b2029944d85402f93190603" args="" -->
typedef enum <a class="el" href="group__PBEparm.html#g42fe5940fc6e4b56a0d6da1c8c823d5c">ePBEparm_calcEnergy</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="group__PBEparm.html#g8cc295f42b2029944d85402f93190603">PBEparm_calcEnergy</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Define ePBEparm_calcEnergy enumeration as PBEparm_calcEnergy. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="g00f7ab4521dad5a86c0f5b63b6e98f07"></a><!-- doxytag: member="pbeparm.h::PBEparm_calcForce" ref="g00f7ab4521dad5a86c0f5b63b6e98f07" args="" -->
typedef enum <a class="el" href="group__PBEparm.html#g2d8a6d045e6b44d2948bc7eccd78cd3e">ePBEparm_calcForce</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="group__PBEparm.html#g00f7ab4521dad5a86c0f5b63b6e98f07">PBEparm_calcForce</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Define ePBEparm_calcForce enumeration as PBEparm_calcForce. <br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="anchor" name="gda91a93c76e1fd479f8012a8af87102c"></a><!-- doxytag: member="pbeparm.h::PBEparm" ref="gda91a93c76e1fd479f8012a8af87102c" args="" -->
typedef struct <a class="el" href="structsPBEparm.html">sPBEparm</a> </td><td class="memItemRight" valign="bottom"><a class="el" href="group__PBEparm.html#gda91a93c76e1fd479f8012a8af87102c">PBEparm</a></td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Declaration of the PBEparm class as the PBEparm structure. <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__PBEparm.html#g42fe5940fc6e4b56a0d6da1c8c823d5c">ePBEparm_calcEnergy</a> { <br>
<a class="el" href="group__PBEparm.html#gg42fe5940fc6e4b56a0d6da1c8c823d5cb1d3606138a36b1a9746ad9ce20f87d3">PCE_NO</a> = 0,
<br>
<a class="el" href="group__PBEparm.html#gg42fe5940fc6e4b56a0d6da1c8c823d5c8eb32774c8abedab6e694640680c0665">PCE_TOTAL</a> = 1,
<br>
<a class="el" href="group__PBEparm.html#gg42fe5940fc6e4b56a0d6da1c8c823d5c99653ec6c2ec6ea124a0457d9d72e180">PCE_COMPS</a> = 2
<br>
}</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Define energy calculation enumeration. <a href="group__PBEparm.html#g42fe5940fc6e4b56a0d6da1c8c823d5c">More...</a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">enum </td><td class="memItemRight" valign="bottom"><a class="el" href="group__PBEparm.html#g2d8a6d045e6b44d2948bc7eccd78cd3e">ePBEparm_calcForce</a> { <br>
<a class="el" href="group__PBEparm.html#gg2d8a6d045e6b44d2948bc7eccd78cd3e85c9ba0541c89723598c0f7aabd1480c">PCF_NO</a> = 0,
<br>
<a class="el" href="group__PBEparm.html#gg2d8a6d045e6b44d2948bc7eccd78cd3e3ee55fba8c39490c0eb5d5d9d05d09af">PCF_TOTAL</a> = 1,
<br>
<a class="el" href="group__PBEparm.html#gg2d8a6d045e6b44d2948bc7eccd78cd3e2d269d711bd5de43463b6b86e139b465">PCF_COMPS</a> = 2
<br>
}</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Define force calculation enumeration. <a href="group__PBEparm.html#g2d8a6d045e6b44d2948bc7eccd78cd3e">More...</a><br></td></tr>
<tr><td colspan="2"><br><h2>Functions</h2></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">double </td><td class="memItemRight" valign="bottom"><a class="el" href="group__PBEparm.html#g27471fa86be5d9bac8ab6a3b8df86ade">PBEparm_getIonCharge</a> (<a class="el" href="structsPBEparm.html">PBEparm</a> *thee, int iion)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get charge (e) of specified ion species. <a href="group__PBEparm.html#g27471fa86be5d9bac8ab6a3b8df86ade"></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__PBEparm.html#ge9ce67a93b5c75f4829f8413a36f685d">PBEparm_getIonConc</a> (<a class="el" href="structsPBEparm.html">PBEparm</a> *thee, int iion)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get concentration (M) of specified ion species. <a href="group__PBEparm.html#ge9ce67a93b5c75f4829f8413a36f685d"></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__PBEparm.html#gab9a330a95377dc923589f9268e4ada7">PBEparm_getIonRadius</a> (<a class="el" href="structsPBEparm.html">PBEparm</a> *thee, int iion)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Get radius (A) of specified ion species. <a href="group__PBEparm.html#gab9a330a95377dc923589f9268e4ada7"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top"><a class="el" href="structsPBEparm.html">PBEparm</a> * </td><td class="memItemRight" valign="bottom"><a class="el" href="group__PBEparm.html#ga94d48d554d5abe0a478426b0972bd95">PBEparm_ctor</a> ()</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Construct PBEparm object. <a href="group__PBEparm.html#ga94d48d554d5abe0a478426b0972bd95"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="group__PBEparm.html#g3a2dd09083faa24aaa9f07c0c95d06af">PBEparm_ctor2</a> (<a class="el" href="structsPBEparm.html">PBEparm</a> *thee)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">FORTRAN stub to construct PBEparm object. <a href="group__PBEparm.html#g3a2dd09083faa24aaa9f07c0c95d06af"></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__PBEparm.html#gbb7db64bbe99b4732970fb853a440b4d">PBEparm_dtor</a> (<a class="el" href="structsPBEparm.html">PBEparm</a> **thee)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Object destructor. <a href="group__PBEparm.html#gbb7db64bbe99b4732970fb853a440b4d"></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__PBEparm.html#g048da0a7a120fe9e89690a9d499a1e58">PBEparm_dtor2</a> (<a class="el" href="structsPBEparm.html">PBEparm</a> *thee)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">FORTRAN stub for object destructor. <a href="group__PBEparm.html#g048da0a7a120fe9e89690a9d499a1e58"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="group__PBEparm.html#gc8ac6a99b1449c8098cc6ddab2b5d65d">PBEparm_check</a> (<a class="el" href="structsPBEparm.html">PBEparm</a> *thee)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Consistency check for parameter values stored in object. <a href="group__PBEparm.html#gc8ac6a99b1449c8098cc6ddab2b5d65d"></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__PBEparm.html#ge4b090b665881e8267cb893433e3c562">PBEparm_copy</a> (<a class="el" href="structsPBEparm.html">PBEparm</a> *thee, <a class="el" href="structsPBEparm.html">PBEparm</a> *parm)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Copy PBEparm object into thee. <a href="group__PBEparm.html#ge4b090b665881e8267cb893433e3c562"></a><br></td></tr>
<tr><td class="memItemLeft" nowrap align="right" valign="top">int </td><td class="memItemRight" valign="bottom"><a class="el" href="group__PBEparm.html#g614609cb0cbfcfb93231dc98e7a7c869">PBEparm_parseToken</a> (<a class="el" href="structsPBEparm.html">PBEparm</a> *thee, char tok[VMAX_BUFSIZE], Vio *sock)</td></tr>
<tr><td class="mdescLeft"> </td><td class="mdescRight">Parse a keyword from an input file. <a href="group__PBEparm.html#g614609cb0cbfcfb93231dc98e7a7c869"></a><br></td></tr>
</table>
<hr><a name="_details"></a><h2>Detailed Description</h2>
Contains declarations for class PBEparm.
<p>
<dl class="version" compact><dt><b>Version:</b></dt><dd></dd></dl>
<dl class="rcs" compact><dt><b>Id</b></dt><dd><a class="el" href="pbeparm_8h.html" title="Contains declarations for class PBEparm.">pbeparm.h</a> 1350 2009-02-12 00:38:48Z yhuang01 </dd></dl>
<dl class="author" compact><dt><b>Author:</b></dt><dd>Nathan A. Baker</dd></dl>
<dl class="attention" compact><dt><b>Attention:</b></dt><dd><div class="fragment"><pre class="fragment">
*
* APBS -- Adaptive Poisson-Boltzmann Solver
*
* Nathan A. Baker (baker@biochem.wustl.edu)
* Dept. of Biochemistry and Molecular Biophysics
* Center for Computational Biology
* Washington University in St. Louis
*
* Additional contributing authors listed in the code documentation.
*
* Copyright (c) 2002-2009, Washington University in St. Louis.
* Portions Copyright (c) 2002-2009. Nathan A. Baker
* Portions Copyright (c) 1999-2002. The Regents of the University of California.
* Portions Copyright (c) 1995. Michael Holst
*
* All rights reserved.
*
* Redistribution and use in source and binary forms, with or without
* modification, are permitted provided that the following conditions are met:
*
* - Redistributions of source code must retain the above copyright notice, this
* list of conditions and the following disclaimer.
*
* - Redistributions in binary form must reproduce the above copyright notice,
* this list of conditions and the following disclaimer in the documentation
* and/or other materials provided with the distribution.
*
* - Neither the name of Washington University in St. Louis nor the names of its
* contributors may be used to endorse or promote products derived from this
* software without specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
* "AS IS" AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT
* LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR
* A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR
* CONTRIBUTORS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
* EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
* PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR
* PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF
* LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING
* NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS
* SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
*
* </pre></div> </dd></dl>
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