Data Structures | Defines | Typedefs | Enumerations | Functions

src/generic/apbs/nosh.h File Reference

Contains declarations for class NOsh. More...

#include "maloc/maloc.h"
#include "apbs/vhal.h"
#include "apbs/pbeparm.h"
#include "apbs/mgparm.h"
#include "apbs/femparm.h"
#include "apbs/apolparm.h"
#include "apbs/valist.h"
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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...

Defines

#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.

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enum  eNOsh_CalcType { NCT_MG = 0, NCT_FEM = 1, NCT_APOL = 2 }
 

NOsh calculation types.

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enum  eNOsh_ParmFormat { NPF_FLAT = 0, NPF_XML = 1 }
 

Parameter file format types.

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enum  eNOsh_PrintType {
  NPT_ENERGY = 0, NPT_FORCE = 1, NPT_ELECENERGY, NPT_ELECFORCE,
  NPT_APOLENERGY, NPT_APOLFORCE
}
 

NOsh print types.

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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:
nosh.h 1573 2010-03-18 17:12:50Z sdg0919
Author:
Nathan A. Baker
Attention:
 *
 * APBS -- Adaptive Poisson-Boltzmann Solver
 *
 * Nathan A. Baker (nathan.baker@pnl.gov)
 * Pacific Northwest National Laboratory
 *
 * Additional contributing authors listed in the code documentation.
 *
 * Copyright (c) 2010, Pacific Northwest National Laboratory.  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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Definition in file nosh.h.