APBS 3.0.0
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pbsamparm.h File Reference

Contains declarations for class PBSAMparm. More...

#include "maloc/maloc.h"
#include "generic/vhal.h"
#include "generic/vstring.h"
Include dependency graph for pbsamparm.h:
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Go to the source code of this file.

Data Structures

struct  sPBSAMparm
 Parameter structure for PBSAM-specific variables from input files. More...
 

Macros

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

Typedefs

typedef enum ePBSAMparm_CalcType PBSAMparm_CalcType
 Declare PBSAMparm_CalcType type.
 
typedef struct sPBSAMparm PBSAMparm
 Parameter structure for PBSAM-specific variables from input files.
 

Enumerations

enum  ePBSAMparm_CalcType { PBSAMCT_AUTO =1 }
 Calculation type. More...
 

Functions

VEXTERNC PBSAMparmPBSAMparm_ctor (PBSAMparm_CalcType type)
 Construct PBSAMparm object.
 
VEXTERNC Vrc_Codes PBSAMparm_ctor2 (PBSAMparm *thee, PBSAMparm_CalcType type)
 FORTRAN stub to construct PBSAMparm object ?????????!!!!!!!
 
VEXTERNC void PBSAMparm_dtor (PBSAMparm **thee)
 Object destructor.
 
VEXTERNC void PBSAMparm_dtor2 (PBSAMparm *thee)
 FORTRAN stub for object destructor ?????????!!!!!!!!!!!!
 
VEXTERNC Vrc_Codes PBSAMparm_check (PBSAMparm *thee)
 Consistency check for parameter values stored in object.
 
VEXTERNC Vrc_Codes PBSAMparm_parseToken (PBSAMparm *thee, char tok[VMAX_BUFSIZE], Vio *sock)
 Parse an MG keyword from an input file.
 
VEXTERNC void PBSAMparm_copy (PBSAMparm *thee, PBSAMparm *parm)
 copy PBSAMparm object int thee.
 
VPRIVATE Vrc_Codes PBSAMparm_parseTolsp (PBSAMparm *thee, Vio *sock)
 Find sphere tolerance for coarse-graining.
 
VPRIVATE Vrc_Codes PBSAMparm_parseSurf (PBSAMparm *thee, Vio *sock)
 Find vertex files for each molecule and save them.
 
VPRIVATE Vrc_Codes PBSAMparm_parseImat (PBSAMparm *thee, Vio *sock)
 Find IMAT files for each molecule and save them.
 
VPRIVATE Vrc_Codes PBSAMparm_parseExp (PBSAMparm *thee, Vio *sock)
 Find expansion files for each molecule and save them.
 
VPRIVATE Vrc_Codes PBSAMparm_parseMSMS (PBSAMparm *thee, Vio *sock)
 Find msms flag for if MSMS is to be run.
 

Detailed Description

Contains declarations for class PBSAMparm.

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) 2010-2020 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.
*
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Definition in file pbsamparm.h.

Macro Definition Documentation

◆ PBSAMPARM_MAXMOL

#define PBSAMPARM_MAXMOL   150

Definition at line 78 of file pbsamparm.h.

◆ PBSAMPARM_MAXWRITE

#define PBSAMPARM_MAXWRITE   15

Definition at line 77 of file pbsamparm.h.