| /** @defgroup BEMparm BEMparm class | |
| * @brief Parameter which holds useful parameters for generic multigrid | |
| * calculations | |
| */ | |
| /** | |
| * @file beparm.h | |
| * @ingroup BEMparm | |
| * @brief Contains declarations for class BEMparm | |
| * @version $Id$ | |
| * @author Nathan A. Baker, Weihua Geng, and Andrew J. Stevens | |
| * | |
| * @attention | |
| * @verbatim | |
| * | |
| * APBS -- Adaptive Poisson-Boltzmann Solver | |
| * | |
| * Nathan A. Baker (nathan.baker@pnnl.gov) | |
| * Pacific Northwest National Laboratory | |
| * | |
| * Additional contributing authors listed in the code documentation. | |
| * | |
| * Copyright (c) 2010-2020 Battelle Memorial Institute. Developed at the | |
| * Pacific Northwest National Laboratory, operated by Battelle Memorial | |
| * Institute, Pacific Northwest Division for the U.S. Department of Energy. | |
| * | |
| * Portions Copyright (c) 2002-2010, Washington University in St. Louis. | |
| * Portions Copyright (c) 2002-2010, 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 the developer 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. | |
| * | |
| * @endverbatim | |
| */ | |
| /* Generic header files */ | |
| /** | |
| * @brief Calculation type | |
| * @ingroup BEMparm | |
| */ | |
| enum eBEMparm_CalcType { | |
| BCT_MANUAL=0, /**< bem-manual */ | |
| BCT_NONE=1 /**< not defined */ | |
| }; | |
| /** | |
| * @brief Declare BEMparm_CalcType type | |
| * @ingroup BEMparm | |
| */ | |
| typedef enum eBEMparm_CalcType BEMparm_CalcType; | |
| /** | |
| * @ingroup BEMparm | |
| * @author Nathan Baker and Todd Dolinsky and Weihua Geng | |
| * @brief Parameter structure for BEM-specific variables from input files | |
| * @note If you add/delete/change something in this class, the member | |
| * functions -- especially BEMparm_copy -- must be modified | |
| * accordingly | |
| */ | |
| typedef struct sBEMparm { | |
| BEMparm_CalcType type; /**< What type of BEM calculation? */ | |
| int parsed; /**< Has this structure been filled? (0 = no, 1 = yes) */ | |
| /* *** GENERIC PARAMETERS *** */ | |
| Vchrg_Src chgs; /**< Charge source (Charge, Multipole, Induced Dipole, | |
| * NL Induced. Not currently implemented but should be relatively easy to add in the future (cf Pengyu Ren) */ | |
| int tree_order; /**< User-defined order for the treecode expansion */ | |
| int settree_order; /**< Flag, @see tree_order */ | |
| int tree_n0; /**< Number of particles per leaf of the tree */ | |
| int settree_n0; /**< Flag, @see tree_npart */ | |
| double mac; /**< Multipole acceptance criterion (should be between 0 and 1) */ | |
| int setmac; /**< Flag, @see mac */ | |
| int nonlintype; /**< Linearity Type Method to be used */ | |
| int setnonlintype; /**< Flag, @see nonlintype */ | |
| int mesh; /**< 0 for 1 for NanoShaper SES, 2 for NanoShaper Skin */ | |
| int setmesh; /**< Flag, @see mesh */ | |
| int outdata; /**< 0 does not output vtk, 1 outputs vtk */ | |
| int setoutdata; /**<Flag, @see outdata */ | |
| } BEMparm; | |
| /** @brief Construct BEMparm object | |
| * @ingroup BEMparm | |
| * @author Nathan Baker | |
| * @param type Type of BEM calculation | |
| * @returns Newly allocated and initialized BEMparm object | |
| */ | |
| VEXTERNC BEMparm* BEMparm_ctor(BEMparm_CalcType type); | |
| /** @brief FORTRAN stub to construct BEMparm object | |
| * @ingroup BEMparm | |
| * @author Nathan Baker and Todd Dolinsky | |
| * @param thee Space for BEMparm object | |
| * @param type Type of MG calculation | |
| * @returns Success enumeration | |
| */ | |
| VEXTERNC Vrc_Codes BEMparm_ctor2(BEMparm *thee, BEMparm_CalcType type); | |
| /** @brief Object destructor | |
| * @ingroup BEMparm | |
| * @author Nathan Baker | |
| * @param thee Pointer to memory location of BEMparm object | |
| */ | |
| VEXTERNC void BEMparm_dtor(BEMparm **thee); | |
| /** @brief FORTRAN stub for object destructor | |
| * @ingroup BEMparm | |
| * @author Nathan Baker | |
| * @param thee Pointer to BEMparm object | |
| */ | |
| VEXTERNC void BEMparm_dtor2(BEMparm *thee); | |
| /** @brief Consistency check for parameter values stored in object | |
| * @ingroup BEMparm | |
| * @author Nathan Baker | |
| * @param thee BEMparm object | |
| * @returns Success enumeration | |
| */ | |
| VEXTERNC Vrc_Codes BEMparm_check(BEMparm *thee); | |
| /** | |
| * @brief Copy object info into thee | |
| * @author Nathan Baker | |
| * @param thee destination object | |
| * @param parm source object | |
| */ | |
| VEXTERNC void BEMparm_copy(BEMparm *thee, BEMparm *parm); | |
| /** @brief Parse an MG keyword from an input file | |
| * @ingroup BEMparm | |
| * @author Nathan Baker and Todd Dolinsky | |
| * @param thee BEMparm object | |
| * @param tok Token to parse | |
| * @param sock Stream for more tokens | |
| * @returns Success enumeration (1 if matched and assigned; -1 if matched, but there's some sort | |
| * of error (i.e., too few args); 0 if not matched) | |
| */ | |
| VEXTERNC Vrc_Codes BEMparm_parseToken(BEMparm *thee, char tok[VMAX_BUFSIZE], | |
| Vio *sock); | |