#include "maloc/maloc.h"
#include "apbs/vhal.h"
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Data Structures | |
| struct | sMGparm |
| Parameter structure for MG-specific variables from input files. More... | |
Typedefs | |
| typedef enum eMGparm_CalcType | MGparm_CalcType |
| Declare MGparm_CalcType type. | |
| typedef enum eMGparm_CentMeth | MGparm_CentMeth |
| Declare MGparm_CentMeth type. | |
| typedef sMGparm | MGparm |
| Declaration of the MGparm class as the MGparm structure. | |
Enumerations | |
| enum | eMGparm_CalcType { MCT_MAN = 0, MCT_AUT = 1, MCT_PAR = 2, MCT_DUM = 3 } |
| Calculation type. More... | |
| enum | eMGparm_CentMeth { MCM_PNT = 0, MCM_MOL = 1 } |
| Centering method. More... | |
Functions | |
| int | MGparm_getNx (MGparm *thee) |
| Get number of grid points in x direction. | |
| int | MGparm_getNy (MGparm *thee) |
| Get number of grid points in y direction. | |
| int | MGparm_getNz (MGparm *thee) |
| Get number of grid points in z direction. | |
| double | MGparm_getHx (MGparm *thee) |
| Get grid spacing in x direction (Å). | |
| double | MGparm_getHy (MGparm *thee) |
| Get grid spacing in y direction (Å). | |
| double | MGparm_getHz (MGparm *thee) |
| Get grid spacing in z direction (Å). | |
| void | MGparm_setCenterX (MGparm *thee, double x) |
| Set center x-coordinate. | |
| void | MGparm_setCenterY (MGparm *thee, double y) |
| Set center y-coordinate. | |
| void | MGparm_setCenterZ (MGparm *thee, double z) |
| Set center z-coordinate. | |
| double | MGparm_getCenterX (MGparm *thee) |
| Get center x-coordinate. | |
| double | MGparm_getCenterY (MGparm *thee) |
| Get center y-coordinate. | |
| double | MGparm_getCenterZ (MGparm *thee) |
| Get center z-coordinate. | |
| double | MGparm_getPartOlapCenterShiftX (MGparm *thee) |
| Get x-coordinate shift of partition center in parallel calculation. | |
| double | MGparm_getPartOlapCenterShiftY (MGparm *thee) |
| Get y-coordinate shift of partition center in parallel calculation. | |
| double | MGparm_getPartOlapCenterShiftZ (MGparm *thee) |
| Get z-coordinate shift of partition center in parallel calculation. | |
| MGparm * | MGparm_ctor (MGparm_CalcType type) |
| Construct MGparm object. | |
| int | MGparm_ctor2 (MGparm *thee, MGparm_CalcType type) |
| FORTRAN stub to construct MGparm object. | |
| void | MGparm_dtor (MGparm **thee) |
| Object destructor. | |
| void | MGparm_dtor2 (MGparm *thee) |
| FORTRAN stub for object destructor. | |
| int | MGparm_check (MGparm *thee) |
| Consistency check for parameter values stored in object. | |
| void | MGparm_copy (MGparm *thee, MGparm *parm) |
| Copy MGparm object into thee. | |
| int | MGparm_parseToken (MGparm *thee, char tok[VMAX_BUFSIZE], Vio *sock) |
| Parse an MG keyword from an input file. | |
* * 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) 2002-2005. Washington University in St. Louis. * All Rights Reserved. * Portions Copyright (c) 1999-2002. The Regents of the University of * California. * Portions Copyright (c) 1995. Michael Holst. * * This file is part of APBS. * * APBS is free software; you can redistribute it and/or modify * it under the terms of the GNU General Public License as published by * the Free Software Foundation; either version 2 of the License, or * (at your option) any later version. * * APBS is distributed in the hope that it will be useful, * but WITHOUT ANY WARRANTY; without even the implied warranty of * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the * GNU General Public License for more details. * * You should have received a copy of the GNU General Public License * along with APBS; if not, write to the Free Software * Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA * *
1.3.5