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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:

Include dependency graph

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_calcNOsh_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 NOshNOsh_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_calcNOsh_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 1098 2007-06-13 15:50:28Z sobolevnrm
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) 2002-2007.  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
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 * (at your option) any later version.
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