APBS 3.0.0
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nosh.h File Reference

Contains declarations for class NOsh. More...

#include "apbscfg.h"
#include "maloc/maloc.h"
#include "generic/vhal.h"
#include "generic/vstring.h"
#include "generic/pbeparm.h"
#include "generic/mgparm.h"
#include "generic/apolparm.h"
#include "generic/femparm.h"
#include "generic/valist.h"
#include "generic/bemparm.h"
#include "generic/geoflowparm.h"
#include "generic/pbamparm.h"
#include "generic/pbsamparm.h"
Include dependency graph for nosh.h:
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Go to the source code of this file.

Data Structures

struct  sNOsh_calc
 Calculation class for use when parsing fixed format input files. More...
 
struct  sNOsh
 Class for parsing fixed format input files. More...
 

Macros

#define NOSH_MAXMOL   20
 Maximum number of molecules in a run.
 
#define NOSH_MAXCALC   20
 Maximum number of calculations in a run.
 
#define NOSH_MAXPRINT   20
 Maximum number of PRINT statements in a run.
 
#define NOSH_MAXPOP   20
 Maximum number of operations in a PRINT statement.
 

Typedefs

typedef enum eNOsh_MolFormat NOsh_MolFormat
 Declare NOsh_MolFormat type.
 
typedef enum eNOsh_CalcType NOsh_CalcType
 Declare NOsh_CalcType type.
 
typedef enum eNOsh_ParmFormat NOsh_ParmFormat
 Declare NOsh_ParmFormat type.
 
typedef enum eNOsh_PrintType NOsh_PrintType
 Declare NOsh_PrintType type.
 
typedef struct sNOsh_calc NOsh_calc
 Declaration of the NOsh_calc class as the NOsh_calc structure.
 
typedef struct sNOsh NOsh
 Declaration of the NOsh class as the NOsh structure.
 

Enumerations

enum  eNOsh_MolFormat { NMF_PQR =0 , NMF_PDB =1 , NMF_XML =2 }
 Molecule file format types. More...
 
enum  eNOsh_CalcType {
  NCT_MG =0 , NCT_FEM =1 , NCT_APOL =2 , NCT_BEM =3 ,
  NCT_GEOFLOW =4 , NCT_PBAM =5 , NCT_PBSAM =6
}
 NOsh calculation types. More...
 
enum  eNOsh_ParmFormat { NPF_FLAT =0 , NPF_XML =1 }
 Parameter file format types. More...
 
enum  eNOsh_PrintType {
  NPT_ENERGY =0 , NPT_FORCE =1 , NPT_ELECENERGY , NPT_ELECFORCE ,
  NPT_APOLENERGY , NPT_APOLFORCE
}
 NOsh print types. More...
 

Functions

VEXTERNC char * NOsh_getMolpath (NOsh *thee, int imol)
 Returns path to specified molecule.
 
VEXTERNC char * NOsh_getDielXpath (NOsh *thee, int imap)
 Returns path to specified x-shifted dielectric map.
 
VEXTERNC char * NOsh_getDielYpath (NOsh *thee, int imap)
 Returns path to specified y-shifted dielectric map.
 
VEXTERNC char * NOsh_getDielZpath (NOsh *thee, int imap)
 Returns path to specified z-shifted dielectric map.
 
VEXTERNC char * NOsh_getKappapath (NOsh *thee, int imap)
 Returns path to specified kappa map.
 
VEXTERNC char * NOsh_getPotpath (NOsh *thee, int imap)
 Returns path to specified potential map.
 
VEXTERNC char * NOsh_getChargepath (NOsh *thee, int imap)
 Returns path to specified charge distribution map.
 
VEXTERNC NOsh_calcNOsh_getCalc (NOsh *thee, int icalc)
 Returns specified calculation object.
 
VEXTERNC int NOsh_getDielfmt (NOsh *thee, int imap)
 Returns format of specified dielectric map.
 
VEXTERNC int NOsh_getKappafmt (NOsh *thee, int imap)
 Returns format of specified kappa map.
 
VEXTERNC int NOsh_getPotfmt (NOsh *thee, int imap)
 Returns format of specified potential map.
 
VEXTERNC int NOsh_getChargefmt (NOsh *thee, int imap)
 Returns format of specified charge map.
 
VEXTERNC NOsh_PrintType NOsh_printWhat (NOsh *thee, int iprint)
 Return an integer ID of the observable to print (.
 
VEXTERNC char * NOsh_elecname (NOsh *thee, int ielec)
 Return an integer mapping of an ELEC statement to a calculation ID (.
 
VEXTERNC int NOsh_elec2calc (NOsh *thee, int icalc)
 Return the name of an elec statement.
 
VEXTERNC int NOsh_apol2calc (NOsh *thee, int icalc)
 Return the name of an apol statement.
 
VEXTERNC int NOsh_printNarg (NOsh *thee, int iprint)
 Return number of arguments to PRINT statement (.
 
VEXTERNC int NOsh_printOp (NOsh *thee, int iprint, int iarg)
 Return integer ID for specified operation (.
 
VEXTERNC int NOsh_printCalc (NOsh *thee, int iprint, int iarg)
 Return calculation ID for specified PRINT statement (.
 
VEXTERNC NOshNOsh_ctor (int rank, int size)
 Construct NOsh.
 
VEXTERNC NOsh_calcNOsh_calc_ctor (NOsh_CalcType calcType)
 Construct NOsh_calc.
 
VEXTERNC int NOsh_calc_copy (NOsh_calc *thee, NOsh_calc *source)
 Copy NOsh_calc object into thee.
 
VEXTERNC void NOsh_calc_dtor (NOsh_calc **thee)
 Object destructor.
 
VEXTERNC int NOsh_ctor2 (NOsh *thee, int rank, int size)
 FORTRAN stub to construct NOsh.
 
VEXTERNC void NOsh_dtor (NOsh **thee)
 Object destructor.
 
VEXTERNC void NOsh_dtor2 (NOsh *thee)
 FORTRAN stub for object destructor.
 
VEXTERNC int NOsh_parseInput (NOsh *thee, Vio *sock)
 Parse an input file from a socket.
 
VEXTERNC int NOsh_parseInputFile (NOsh *thee, char *filename)
 Parse an input file only from a file.
 
VEXTERNC int NOsh_setupElecCalc (NOsh *thee, Valist *alist[NOSH_MAXMOL])
 Setup the series of electrostatics calculations.
 
VEXTERNC int NOsh_setupApolCalc (NOsh *thee, Valist *alist[NOSH_MAXMOL])
 Setup the series of non-polar calculations.
 

Detailed Description

Contains declarations for class NOsh.

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) 2010-2020 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 nosh.h.