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"

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Data Structures
struct	sNOsh
	Class for parsing fixed format input files. More...
struct	sNOsh_calc
	Calculation class for use when 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 sNOsh_calc	NOsh_calc
	Declaration of the NOsh_calc class as the NOsh_calc structure.
typedef sNOsh	NOsh
	Declaration of the NOsh class as the NOsh structure.
Enumerations
enum	eNOsh_MolFormat {   NMF_PQR = 0,   NMF_PDB = 1 }
	Molecule file format types. More...
enum	eNOsh_CalcType {   NCT_MG = 0,   NCT_FEM = 1 }
	NOsh calculation types. More...
enum	eNOsh_ParmFormat { NPF_FLAT = 0 }
	Parameter file format types. More...
enum	eNOsh_PrintType {   NPT_ENERGY = 0,   NPT_FORCE = 1 }
	NOsh print types. More...
Functions
char *	NOsh_getMolpath (NOsh *thee, int imol)
	Returns path to specified molecule.
char *	NOsh_getDielXpath (NOsh *thee, int imap)
	Returns path to specified x-shifted dielectric map.
char *	NOsh_getDielYpath (NOsh *thee, int imap)
	Returns path to specified y-shifted dielectric map.
char *	NOsh_getDielZpath (NOsh *thee, int imap)
	Returns path to specified z-shifted dielectric map.
char *	NOsh_getKappapath (NOsh *thee, int imap)
	Returns path to specified kappa map.
char *	NOsh_getChargepath (NOsh *thee, int imap)
	Returns path to specified charge distribution map.
NOsh_calc *	NOsh_getCalc (NOsh *thee, int icalc)
	Returns specified calculation object.
int	NOsh_getDielfmt (NOsh *thee, int imap)
	Returns format of specified dielectric map.
int	NOsh_getKappafmt (NOsh *thee, int imap)
	Returns format of specified kappa map.
int	NOsh_getChargefmt (NOsh *thee, int imap)
	Returns format of specified charge map.
NOsh_PrintType	NOsh_printWhat (NOsh *thee, int iprint)
	Return an integer ID of the observable to print (.
char *	NOsh_elecname (NOsh *thee, int ielec)
	Return an integer mapping of an ELEC statement to a calculation ID (.
int	NOsh_elec2calc (NOsh *thee, int icalc)
	Return the name of an elec statement.
int	NOsh_printNarg (NOsh *thee, int iprint)
	Return number of arguments to PRINT statement (.
int	NOsh_printOp (NOsh *thee, int iprint, int iarg)
	Return integer ID for specified operation (.
int	NOsh_printCalc (NOsh *thee, int iprint, int iarg)
	Return calculation ID for specified PRINT statement (.
NOsh *	NOsh_ctor (int rank, int size)
	Construct NOsh.
int	NOsh_ctor2 (NOsh *thee, int rank, int size)
	FORTRAN stub to construct NOsh.
void	NOsh_dtor (NOsh **thee)
	Object destructor.
void	NOsh_dtor2 (NOsh *thee)
	FORTRAN stub for object destructor.
int	NOsh_parse (NOsh *thee, Vio *sock)
	Parse an input file from a socket.
int	NOsh_parseFile (NOsh *thee, char *filename)
	Parse an input file only from a file.
int	NOsh_setupMGMANUAL (NOsh *thee, MGparm *mgparm, PBEparm *pbeparm)
	Setup NOsh, MGparm, and PBEparm objects for a MG-MANUAL ELEC calculation.
int	NOsh_setupMGAUTO (NOsh *thee, MGparm *mgparm, PBEparm *pbeparm)
	Setup NOsh, MGparm, and PBEparm objects for a MG-AUTO ELEC calculation.
int	NOsh_setupMGPARA (NOsh *thee, MGparm *mgparm, PBEparm *pbeparm)
	Setup NOsh, MGparm, and PBEparm objects for a MG-PARA ELEC calculation.

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Detailed Description

Contains declarations for class NOsh.

Version:

Id

nosh.h,v 2.31 2004/04/20 16:25:27 apbs Exp

Author:

Nathan A. Baker

Attention:

 *
 * APBS -- Adaptive Poisson-Boltzmann Solver
 *
 * Nathan A. Baker (baker@biochem.wustl.edu)
 * Dept. of Biochemistry and Molecular Biophysics
 * Center for Computational Biology
 * Washington University in St. Louis
 *
 * Additional contributing authors listed in the code documentation.
 *
 * Copyright (c) 2002-2005.  Washington University in St. Louis.
 * All Rights Reserved.
 * Portions Copyright (c) 1999-2002.  The Regents of the University of
 * California.  
 * Portions Copyright (c) 1995.  Michael Holst.
 *
 * This file is part of APBS.
 *
 * APBS is free software; you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundation; either version 2 of the License, or
 * (at your option) any later version.
 *
 * APBS is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with APBS; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307  USA
 *
 * 

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