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10f2621 | 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 | /** @defgroup FEMparm FEMparm class
* @brief Parameter structure for FEM-specific variables from input files
*/
/**
* @file femparm.h
* @ingroup FEMparm
* @brief Contains declarations for class FEMparm
* @version $Id$
* @author Nathan A. Baker
*
* @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
*/
#ifndef _FEMPARM_H_
#define _FEMPARM_H_
/* Generic header files */
#include "apbscfg.h"
#include "maloc/maloc.h"
#include "generic/vhal.h"
#include "generic/vstring.h"
/**
* @brief Adaptive refinment error estimate tolerance key
* @ingroup FEMparm
* @author Nathan Baker
*/
enum eFEMparm_EtolType {
FET_SIMP=0, /**< per-simplex error tolerance */
FET_GLOB=1, /**< global error tolerance */
FET_FRAC=2 /**< fraction of simplices we want to have refined */
};
/**
* @brief Declare FEparm_EtolType type
* @ingroup FEMparm
* @author Nathan Baker
*/
typedef enum eFEMparm_EtolType FEMparm_EtolType;
/**
* @brief Adaptive refinment error estimator method
* @ingroup FEMparm
* @note Do not change these values; they correspond to settings in FEtk
* @author Nathan Baker
*/
enum eFEMparm_EstType {
FRT_UNIF=0, /**< Uniform refinement */
FRT_GEOM=1, /**< Geometry-based (i.e. surfaces and charges) refinement */
FRT_RESI=2, /**< Nonlinear residual estimate-based refinement */
FRT_DUAL=3, /**< Dual-solution weight nonlinear residual estimate-based
* refinement */
FRT_LOCA=4 /**< Local problem error estimate-based refinement */
};
/**
* @brief Declare FEMparm_EstType type
* @ingroup FEMparm
*/
typedef enum eFEMparm_EstType FEMparm_EstType;
/**
* @brief Calculation type
* @ingroup FEMparm
*/
enum eFEMparm_CalcType {
FCT_MANUAL, /**< fe-manual */
FCT_NONE /**< unspecified */
};
/**
* @brief Declare FEMparm_CalcType type
* @ingroup FEMparm
*/
typedef enum eFEMparm_CalcType FEMparm_CalcType;
/**
* @ingroup FEMparm
* @author Nathan Baker
* @brief Parameter structure for FEM-specific variables from input files
*/
struct sFEMparm {
int parsed; /**< Flag: Has this structure been filled with
* anything other than * the default values? (0 = no,
* 1 = yes) */
FEMparm_CalcType type; /**< Calculation type */
int settype; /**< Boolean */
double glen[3]; /**< Domain side lengths (in Å) */
int setglen; /**< Boolean */
double etol; /**< Error tolerance for refinement; interpretation depends
* on the adaptive refinement method chosen */
int setetol; /**< Boolean */
FEMparm_EtolType ekey; /**< Adaptive refinment interpretation of error
* tolerance */
int setekey; /**< Boolean */
FEMparm_EstType akeyPRE; /**< Adaptive refinment error estimator method
* for pre-solution refine. Note, this should
* either be FRT_UNIF or FRT_GEOM. */
int setakeyPRE; /**< Boolean */
FEMparm_EstType akeySOLVE; /**< Adaptive refinment error estimator method
* for a posteriori solution-based refinement. */
int setakeySOLVE; /**< Boolean */
int targetNum; /**< Initial mesh will continue to be marked and refined
* with the method specified by akeyPRE until the mesh
* contains this many vertices or until targetRes is
* reached. */
int settargetNum; /**< Boolean */
double targetRes; /**< Initial mesh will continue to be marked and refined
* with the method specified by akeyPRE until the mesh
* contains no markable simplices with longest edges
* above this size or until targetNum is reached. */
int settargetRes; /**< Boolean */
int maxsolve; /**< Maximum number of solve-estimate-refine cycles */
int setmaxsolve; /**< Boolean */
int maxvert; /**< Maximum number of vertices in mesh (ignored if less
* than zero) */
int setmaxvert; /**< Boolean */
int pkey; /**< Boolean sets the pkey type for going into AM_Refine
* pkey = 0 for non-HB based methods
* pkey = 1 for HB based methods */
int useMesh; /**< Indicates whether we use external finite element mesh */
int meshID; /**< External finite element mesh ID (if used) */
};
/** @typedef FEMparm
* @ingroup FEMparm
* @brief Declaration of the FEMparm class as the FEMparm structure
*/
typedef struct sFEMparm FEMparm;
/* ///////////////////////////////////////////////////////////////////////////
// Class NOsh: Non-inlineable methods (nosh.c)
/////////////////////////////////////////////////////////////////////////// */
/** @brief Construct FEMparm
* @ingroup FEMparm
* @author Nathan Baker
* @param type FEM calculation type
* @returns Newly allocated and initialized Vpmgp object
*/
VEXTERNC FEMparm* FEMparm_ctor(FEMparm_CalcType type);
/** @brief FORTRAN stub to construct FEMparm
* @ingroup FEMparm
* @author Nathan Baker
* @param thee Pointer to allocated FEMparm object
* @param type FEM calculation type
* @returns 1 if successful, 0 otherwise
*/
VEXTERNC int FEMparm_ctor2(FEMparm *thee, FEMparm_CalcType type);
/** @brief Object destructor
* @ingroup FEMparm
* @author Nathan Baker
* @param thee Pointer to memory location of FEMparm object
*/
VEXTERNC void FEMparm_dtor(FEMparm **thee);
/** @brief FORTRAN stub for object destructor
* @ingroup FEMparm
* @author Nathan Baker
* @param thee Pointer to FEMparm object
*/
VEXTERNC void FEMparm_dtor2(FEMparm *thee);
/**
* @brief Consistency check for parameter values stored in object
* @ingroup FEMparm
* @author Nathan Baker
* @param thee FEMparm object
* @returns 1 if OK, 0 otherwise
*/
VEXTERNC int FEMparm_check(FEMparm *thee);
/** @brief Copy target object into thee
@ingroup FEMparm
@author Nathan Baker
@param thee Destination object
@param source Source object
*/
VEXTERNC void FEMparm_copy(FEMparm *thee, FEMparm *source);
/**
* @brief Parse an MG keyword from an input file
* @ingroup MGparm
* @author Nathan Baker
* @param thee MGparm object
* @param tok Token to parse
* @param sock Stream for more tokens
* @return VRC_SUCCESS if matched and assigned; VRC_FAILURE if matched, but there's
* some sort of error (i.e., too few args); VRC_WARNING if not matched
*/
VEXTERNC Vrc_Codes FEMparm_parseToken(FEMparm *thee, char tok[VMAX_BUFSIZE],
Vio *sock);
#endif
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