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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 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.

MGparmMGparm_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 1251 2008-03-30 22:32:00Z sobolevnrm
Author:
Nathan A. Baker
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) 2002-2008, Washington University in St. Louis.
 * Portions Copyright (c) 2002-2008.  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.  
 * 
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 * 
 * THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS
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