APBS  1.4.1
pbeparm.h File Reference

Contains declarations for class PBEparm. More...

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

struct  sPBEparm
 Parameter structure for PBE variables from input files. More...
 

Macros

#define PBEPARM_MAXWRITE   20
 Number of things that can be written out in a single calculation.
 

Typedefs

typedef enum ePBEparm_calcEnergy PBEparm_calcEnergy
 Define ePBEparm_calcEnergy enumeration as PBEparm_calcEnergy.
 
typedef enum ePBEparm_calcForce PBEparm_calcForce
 Define ePBEparm_calcForce enumeration as PBEparm_calcForce.
 
typedef struct sPBEparm PBEparm
 Declaration of the PBEparm class as the PBEparm structure.
 

Enumerations

enum  ePBEparm_calcEnergy { PCE_NO =0, PCE_TOTAL =1, PCE_COMPS =2 }
 Define energy calculation enumeration. More...
 
enum  ePBEparm_calcForce { PCF_NO =0, PCF_TOTAL =1, PCF_COMPS =2 }
 Define force calculation enumeration. More...
 

Functions

VEXTERNC double PBEparm_getIonCharge (PBEparm *thee, int iion)
 Get charge (e) of specified ion species. More...
 
VEXTERNC double PBEparm_getIonConc (PBEparm *thee, int iion)
 Get concentration (M) of specified ion species. More...
 
VEXTERNC double PBEparm_getIonRadius (PBEparm *thee, int iion)
 Get radius (A) of specified ion species. More...
 
VEXTERNC PBEparmPBEparm_ctor ()
 Construct PBEparm object. More...
 
VEXTERNC int PBEparm_ctor2 (PBEparm *thee)
 FORTRAN stub to construct PBEparm object. More...
 
VEXTERNC void PBEparm_dtor (PBEparm **thee)
 Object destructor. More...
 
VEXTERNC void PBEparm_dtor2 (PBEparm *thee)
 FORTRAN stub for object destructor. More...
 
VEXTERNC int PBEparm_check (PBEparm *thee)
 Consistency check for parameter values stored in object. More...
 
VEXTERNC void PBEparm_copy (PBEparm *thee, PBEparm *parm)
 Copy PBEparm object into thee. More...
 
VEXTERNC int PBEparm_parseToken (PBEparm *thee, char tok[VMAX_BUFSIZE], Vio *sock)
 Parse a keyword from an input file. More...
 

Detailed Description

Contains declarations for class PBEparm.

Version
$Id$
Author
Nathan A. Baker
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) 2010-2012 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
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*
* Redistributions in binary form must reproduce the above copyright notice,
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* and/or other materials provided with the distribution.
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Definition in file pbeparm.h.