mgparm.h File Reference
Contains declarations for class MGparm. More...
#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 struct sMGparm | MGparm |
| Declaration of the MGparm class as the MGparm structure. | |
Enumerations | |
| enum | eMGparm_CalcType { MCT_MANUAL = 0, MCT_AUTO = 1, MCT_PARALLEL = 2, MCT_DUMMY = 3, MCT_NONE = 4 } |
Calculation type. More... | |
| enum | eMGparm_CentMeth { MCM_POINT = 0, MCM_MOLECULE = 1, MCM_FOCUS = 2 } |
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. | |
| MGparm * | MGparm_ctor (MGparm_CalcType type) |
| Construct MGparm object. | |
| Vrc_Codes | 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. | |
| Vrc_Codes | MGparm_check (MGparm *thee) |
| Consistency check for parameter values stored in object. | |
| void | MGparm_copy (MGparm *thee, MGparm *parm) |
| Copy MGparm object into thee. | |
| Vrc_Codes | MGparm_parseToken (MGparm *thee, char tok[VMAX_BUFSIZE], Vio *sock) |
| Parse an MG keyword from an input file. | |
Detailed Description
Contains declarations for class MGparm.
- Version:
- Id
- mgparm.h 1350 2009-02-12 00:38:48Z yhuang01
- Attention:
* * 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. * *
