APBS  1.5
pbamparm.h File Reference

Contains declarations for class PBAMparm. More...

#include "maloc/maloc.h"
#include "generic/vhal.h"
#include "generic/vstring.h"
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Data Structures

struct  sPBAMparm
 Parameter structure for PBAM-specific variables from input files. More...
 

Macros

#define CHR_MAXLEN   1000
 Number of things that can be written out in a single calculation.
 
#define PBAMPARM_MAXWRITE   15
 
#define PBAMPARM_MAXMOL   150
 

Typedefs

typedef enum ePBAMparm_CalcType PBAMparm_CalcType
 Declare PBAMparm_CalcType type.
 
typedef struct sPBAMparm PBAMparm
 Parameter structure for PBAM-specific variables from input files. More...
 

Enumerations

enum  ePBAMparm_CalcType { PBAMCT_AUTO =1 }
 Calculation type. More...
 

Functions

VEXTERNC PBAMparmPBAMparm_ctor (PBAMparm_CalcType type)
 Construct PBAMparm object. More...
 
VEXTERNC Vrc_Codes PBAMparm_ctor2 (PBAMparm *thee, PBAMparm_CalcType type)
 FORTRAN stub to construct PBAMparm object ?????????!!!!!!! More...
 
VEXTERNC void PBAMparm_dtor (PBAMparm **thee)
 Object destructor. More...
 
VEXTERNC void PBAMparm_dtor2 (PBAMparm *thee)
 FORTRAN stub for object destructor ?????????!!!!!!!!!!!! More...
 
VEXTERNC Vrc_Codes PBAMparm_check (PBAMparm *thee)
 Consistency check for parameter values stored in object. More...
 
VEXTERNC Vrc_Codes PBAMparm_parseToken (PBAMparm *thee, char tok[VMAX_BUFSIZE], Vio *sock)
 Parse an MG keyword from an input file. More...
 
VEXTERNC void PBAMparm_copy (PBAMparm *thee, PBAMparm *parm)
 copy PBAMparm object int thee. More...
 
VPRIVATE Vrc_Codes PBAMparm_parseSalt (PBAMparm *thee, Vio *sock)
 Find salt conc and save it as a structure variable. More...
 
VPRIVATE Vrc_Codes PBAMparm_parseRunType (PBAMparm *thee, Vio *sock)
 Find runType and save it as a structure variable. More...
 
VPRIVATE Vrc_Codes PBAMparm_parseRunName (PBAMparm *thee, Vio *sock)
 Find runName and save it as a structure variable. More...
 
VPRIVATE Vrc_Codes PBAMparm_parseRandorient (PBAMparm *thee, Vio *sock)
 Find randomorientation flag and save it as a boolean. More...
 
VPRIVATE Vrc_Codes PBAMparm_parsePBCS (PBAMparm *thee, Vio *sock)
 Find PBC flag and save the type and the boxlength. More...
 
VPRIVATE Vrc_Codes PBAMparm_parseUnits (PBAMparm *thee, Vio *sock)
 Find units flag and save units. More...
 
VPRIVATE Vrc_Codes PBAMparm_parse3Dmap (PBAMparm *thee, Vio *sock)
 Find 3D map filename and save it. More...
 
VPRIVATE Vrc_Codes PBAMparm_parseGrid2D (PBAMparm *thee, Vio *sock)
 Find 2D grid filename and save it. More...
 
VPRIVATE Vrc_Codes PBAMparm_parseDX (PBAMparm *thee, Vio *sock)
 Find DX filename and save it. More...
 
VPRIVATE Vrc_Codes PBAMparm_parseGridPts (PBAMparm *thee, Vio *sock)
 Find Grid points and save them. More...
 
VPRIVATE Vrc_Codes PBAMparm_parseTermcombine (PBAMparm *thee, Vio *sock)
 Find Termination logic and save it. More...
 
VPRIVATE Vrc_Codes PBAMparm_parseDiff (PBAMparm *thee, Vio *sock)
 Find diffusion coeffs for each molecule and save them. More...
 
VPRIVATE Vrc_Codes PBAMparm_parseXYZ (PBAMparm *thee, Vio *sock)
 Find xyz files for each molecule for each traj and save them. More...
 

Detailed Description

Contains declarations for class PBAMparm.

Version
$Id$
Author
Lisa Felberg
Attention
*
* 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) 2010-2014 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:
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Definition in file pbamparm.h.