nosh.c File Reference

Class NOsh methods. More...

#include "apbscfg.h"
#include "apbs/nosh.h"
#include "apbs/vstring.h"
#include "apbs/mgparm.h"
#include "apbs/femparm.h"

Include dependency graph for nosh.c:

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

---

Detailed Description

Class NOsh methods.

Author:

Nathan Baker

Version:

Id

nosh.c 1350 2009-02-12 00:38:48Z yhuang01

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) 2002-2009, Washington University in St. Louis.
 * Portions Copyright (c) 2002-2009.  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: 
 *
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