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"

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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...

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_calc *	NOsh_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 NOsh *	NOsh_ctor (int rank, int size)
	Construct NOsh.
VEXTERNC NOsh_calc *	NOsh_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.
*
* Redistributions in binary form must reproduce the above copyright notice,
* this list of conditions and the following disclaimer in the documentation
* and/or other materials provided with the distribution.
*
* Neither the name of the developer nor the names of its contributors may be
* used to endorse or promote products derived from this software without
* specific prior written permission.
*
* THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
* AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
* IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
* ARE DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT OWNER OR CONTRIBUTORS BE
* LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR
* CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF
* SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS
* INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN
* CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE)
* ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF
* THE POSSIBILITY OF SUCH DAMAGE.
*
* 

Definition in file nosh.h.