/** @defgroup NOsh NOsh class
*  @brief    Class for parsing for fixed format input files
*/

/**
*  @file     nosh.h
 *  @ingroup  NOsh
 *  @brief    Contains declarations for class NOsh
 *  @version  $Id$
 *  @author   Nathan A. Baker
 *
 *  @attention
 *  @verbatim
 *
 * 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.
 *
 * @endverbatim
 */

#ifndef _NOSH_H_
#define _NOSH_H_

#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" //path might change

/** @brief Maximum number of molecules in a run
*  @ingroup NOsh */
#define NOSH_MAXMOL 20

/** @brief Maximum number of calculations in a run
*  @ingroup NOsh */
#define NOSH_MAXCALC 20

/** @brief Maximum number of PRINT statements in a run
*  @ingroup NOsh */
#define NOSH_MAXPRINT 20

/** @brief Maximum number of operations in a PRINT statement
*  @ingroup NOsh */
#define NOSH_MAXPOP 20

/**
* @brief  Molecule file format types
 * @ingroup NOsh
 */
enum eNOsh_MolFormat {
    NMF_PQR=0,  /**< PQR format */
    NMF_PDB=1,  /**< PDB format */
    NMF_XML=2   /**< XML format */
};

/**
* @brief  Declare NOsh_MolFormat type
 * @ingroup  NOsh
 */
typedef enum eNOsh_MolFormat NOsh_MolFormat;

/**
* @brief  NOsh calculation types
 * @ingroup NOsh
 */
enum eNOsh_CalcType {
    NCT_MG=0,  /**< Multigrid */
    NCT_FEM=1, /**< Finite element */
    NCT_APOL=2, /**< non-polar */
    NCT_BEM=3, /**< Boundary element (TABI)*/
    NCT_GEOFLOW=4, /**< Geometric flow*/
    NCT_PBAM=5,/**< Analytical Poisson-Boltzmann Solver */
    NCT_PBSAM=6, /**< Semi-Analytical Poisson-Boltzmann Solver */
    NCT_PYGBE=7
};

/**
* @brief  Declare NOsh_CalcType type
 * @ingroup  NOsh
 */
typedef enum eNOsh_CalcType NOsh_CalcType;

/**
* @brief  Parameter file format types
 * @ingroup NOsh
 */
enum eNOsh_ParmFormat {
    NPF_FLAT=0,  /**< Flat-file format */
    NPF_XML=1    /**< XML format */
};

/**
* @brief  Declare NOsh_ParmFormat type
 * @ingroup  NOsh
 */
typedef enum eNOsh_ParmFormat NOsh_ParmFormat;

/**
* @brief  NOsh print types
 * @ingroup  NOsh
 */
enum eNOsh_PrintType {
    NPT_ENERGY=0, /**< Energy (deprecated) */
    NPT_FORCE=1, /**< Force (deprecated) */
    NPT_ELECENERGY, /**< Elec Energy */
    NPT_ELECFORCE, /**< Elec Force */
    NPT_APOLENERGY, /**< Apol Energy */
    NPT_APOLFORCE /**< Apol Force */
};

/**
* @brief Declare NOsh_PrintType type
 * @ingroup NOsh
 */
typedef enum eNOsh_PrintType NOsh_PrintType;

/**
*  @ingroup NOsh
*  @author  Nathan Baker
*  @brief   Calculation class for use when parsing fixed format input files
*/
struct sNOsh_calc {
    MGparm *mgparm;         /**< Multigrid parameters */
    FEMparm *femparm;       /**< Finite element parameters */
    BEMparm *bemparm;       /**< boundary element (tabi) parameters */
    GEOFLOWparm *geoflowparm; /**< Geometric Flow Solver*/
    PBAMparm *pbamparm;       /**< Analytical Poisson-Boltzmann Solver */
    PBSAMparm *pbsamparm;       /**< Semi-Analytical Poisson-Boltzmann Solver */
    PBEparm *pbeparm;      /**< Generic PBE parameters */
    APOLparm *apolparm;		/**< Non-polar parameters */
    NOsh_CalcType calctype; /**< Calculation type */
};

/** @typedef NOsh_calc
*  @ingroup NOsh
*  @brief   Declaration of the NOsh_calc class as the NOsh_calc structure
*/
typedef struct sNOsh_calc NOsh_calc;

/**
*  @ingroup NOsh
*  @author  Nathan Baker
*  @brief   Class for parsing fixed format input files
*/
struct sNOsh {

    NOsh_calc *calc[NOSH_MAXCALC];  /**< The array of calculation objects
        corresponding to actual calculations performed by the code.  Compare to
        sNOsh::elec */
    int ncalc;  /**< The number of calculations in the calc array */

    NOsh_calc *elec[NOSH_MAXCALC];  /**< The array of calculation objects
        corresponding to ELEC statements read in the input file.  Compare to
        sNOsh::calc */
    int nelec;  /**< The number of elec statements in the input file and in the
        elec array */

    NOsh_calc *apol[NOSH_MAXCALC];  /**< The array of calculation objects
        corresponding to APOLAR statements read in the input file.  Compare to
        sNOsh::calc */
    int napol;  /**< The number of apolar statements in the input file and in the
        apolar array */

    int ispara;  /**< 1 => is a parallel calculation, 0 => is not */
    int proc_rank;  /**< Processor rank in parallel calculation */
    int proc_size;  /**< Number of processors in parallel calculation */
    int bogus;  /**< A flag which tells routines using NOsh that this particular
        NOsh is broken -- useful for parallel focusing calculations where the
        user gave us too many processors (1 => ignore this NOsh; 0 => this NOsh
                                          is OK) */
    int elec2calc[NOSH_MAXCALC];  /**< A mapping between ELEC statements which
        appear in the input file and calc objects stored above.  Since we allow
        both normal and focused  multigrid, there isn't a 1-to-1 correspondence
        between ELEC statements and actual calcualtions.  This can really
        confuse operations which work on specific calculations further down the
        road (like PRINT).  Therefore this array is the initial point of entry
        for any calculation-specific operation.  It points to a specific entry
        in the calc array. */
    int apol2calc[NOSH_MAXCALC];  /**< (see elec2calc) */

    int nmol;  /**< Number of molecules */
    char molpath[NOSH_MAXMOL][VMAX_ARGLEN];   /**< Paths to mol files */
    NOsh_MolFormat molfmt[NOSH_MAXMOL];  /**< Mol files formats */
    Valist *alist[NOSH_MAXMOL];  /**<  Molecules for calculation (can be used in
        setting mesh centers */
    int gotparm;  /**< Either have (1) or don't have (0) parm */
    char parmpath[VMAX_ARGLEN];   /**< Paths to parm file */
    NOsh_ParmFormat parmfmt;  /**< Parm file format */
    int ndiel;  /**< Number of dielectric maps */
    char dielXpath[NOSH_MAXMOL][VMAX_ARGLEN];  /**< Paths to x-shifted
        dielectric map files */
    char dielYpath[NOSH_MAXMOL][VMAX_ARGLEN];  /**< Paths to y-shifted
        dielectric map files */
    char dielZpath[NOSH_MAXMOL][VMAX_ARGLEN];  /**< Paths to z-shifted
        dielectric map files */
    Vdata_Format dielfmt[NOSH_MAXMOL];  /**< Dielectric maps file formats */
    int nkappa;  /**< Number of kappa maps */
    char kappapath[NOSH_MAXMOL][VMAX_ARGLEN]; /**< Paths to kappa map files */
    Vdata_Format kappafmt[NOSH_MAXMOL];  /**< Kappa maps file formats */
    int npot;  /**< Number of potential maps */
    char potpath[NOSH_MAXMOL][VMAX_ARGLEN]; /**< Paths to potential map files */
    Vdata_Format potfmt[NOSH_MAXMOL];  /**< Potential maps file formats */
    int ncharge;  /**< Number of charge maps */
    char chargepath[NOSH_MAXMOL][VMAX_ARGLEN];   /**< Paths to charge map files */
    Vdata_Format chargefmt[NOSH_MAXMOL];  /**< Charge maps fileformats */
    int nmesh;  /**< Number of meshes */
    char meshpath[NOSH_MAXMOL][VMAX_ARGLEN];   /**< Paths to mesh files */
    Vdata_Format meshfmt[NOSH_MAXMOL];  /**< Mesh fileformats */
    int nprint;  /**< How many print sections? */
    NOsh_PrintType printwhat[NOSH_MAXPRINT];  /**< What do we print:  \li 0 =
        energy, \li 1 = force */
    int printnarg[NOSH_MAXPRINT];  /**< How many arguments in energy list */
    int printcalc[NOSH_MAXPRINT][NOSH_MAXPOP]; /**< ELEC id (see elec2calc) */
    int printop[NOSH_MAXPRINT][NOSH_MAXPOP];  /**< Operation id (0 = add, 1 =
        subtract) */
    int parsed;  /**< Have we parsed an input file yet? */
    char elecname[NOSH_MAXCALC][VMAX_ARGLEN]; /**< Optional user-specified name
        for ELEC statement */
    char apolname[NOSH_MAXCALC][VMAX_ARGLEN]; /**< Optional user-specified name
        for APOLAR statement */
};

/**
*  @ingroup NOsh
*  @brief   Declaration of the NOsh class as the NOsh structure
*/
typedef struct sNOsh NOsh;

/* ///////////////////////////////////////////////////////////////////////////
   // Class NOsh: Inlineable methods (mcsh.c)
   /////////////////////////////////////////////////////////////////////////// */
#if !defined(VINLINE_NOSH)
/** @brief    Returns path to specified molecule
*  @ingroup  NOsh
*  @author   Nathan Baker
*  @param    thee Pointer to NOsh object
*  @param    imol Molecule ID of interest
*  @returns  Path string
*/
VEXTERNC char* NOsh_getMolpath(NOsh *thee, int imol);

/** @brief    Returns path to specified x-shifted dielectric map
*  @ingroup  NOsh
*  @author   Nathan Baker
*  @param    thee Pointer to NOsh object
*  @param    imap Map ID of interest
*  @returns  Path string
*/
VEXTERNC char* NOsh_getDielXpath(NOsh *thee, int imap);

/** @brief    Returns path to specified y-shifted dielectric map
*  @ingroup  NOsh
*  @author   Nathan Baker
*  @param    thee Pointer to NOsh object
*  @param    imap Map ID of interest
*  @returns  Path string
*/
VEXTERNC char* NOsh_getDielYpath(NOsh *thee, int imap);

/** @brief    Returns path to specified z-shifted dielectric map
*  @ingroup  NOsh
*  @author   Nathan Baker
*  @param    thee Pointer to NOsh object
*  @param    imap Map ID of interest
*  @returns  Path string
*/
VEXTERNC char* NOsh_getDielZpath(NOsh *thee, int imap);

/** @brief    Returns path to specified kappa map
*  @ingroup  NOsh
*  @author   Nathan Baker
*  @param    thee Pointer to NOsh object
*  @param    imap Map ID of interest
*  @returns  Path string
*/
VEXTERNC char* NOsh_getKappapath(NOsh *thee, int imap);

/** @brief    Returns path to specified potential map
 *  @ingroup  NOsh
 *  @author   David Gohara
 *  @param    thee Pointer to NOsh object
 *  @param    imap Map ID of interest
 *  @returns  Path string
 */
VEXTERNC char* NOsh_getPotpath(NOsh *thee, int imap);

/** @brief    Returns path to specified charge distribution map
*  @ingroup  NOsh
*  @author   Nathan Baker
*  @param    thee Pointer to NOsh object
*  @param    imap Map ID of interest
*  @returns  Path string
*/
VEXTERNC char* NOsh_getChargepath(NOsh *thee, int imap);

/** @brief    Returns specified calculation object
*  @ingroup  NOsh
*  @author   Nathan Baker
*  @param    thee Pointer to NOsh object
*  @param    icalc Calculation ID of interest
*  @returns  Pointer to specified calculation object
*/
VEXTERNC NOsh_calc* NOsh_getCalc(NOsh *thee, int icalc);

/** @brief    Returns format of specified dielectric map
*  @ingroup  NOsh
*  @author   Nathan Baker
*  @param    thee Pointer to NOsh object
*  @param    imap Calculation ID of interest
*  @returns  Format of dielectric map
*/
VEXTERNC int NOsh_getDielfmt(NOsh *thee, int imap);

/** @brief    Returns format of specified kappa map
*  @ingroup  NOsh
*  @author   Nathan Baker
*  @param    thee Pointer to NOsh object
*  @param    imap Calculation ID of interest
*  @returns  Format of kappa map
*/
VEXTERNC int NOsh_getKappafmt(NOsh *thee, int imap);

/** @brief    Returns format of specified potential map
 *  @ingroup  NOsh
 *  @author   Nathan Baker
 *  @param    thee Pointer to NOsh object
 *  @param    imap Calculation ID of interest
 *  @returns  Format of potential map
 */
VEXTERNC int NOsh_getPotfmt(NOsh *thee, int imap);

/** @brief    Returns format of specified charge map
*  @ingroup  NOsh
*  @author   Nathan Baker
*  @param    thee Pointer to NOsh object
*  @param    imap Calculation ID of interest
*  @returns  Format of charge map
*/
VEXTERNC int NOsh_getChargefmt(NOsh *thee, int imap);

#else

#   define NOsh_getMolpath(thee, imol) ((thee)->molpath[(imol)])
#   define NOsh_getDielXpath(thee, imol) ((thee)->dielXpath[(imol)])
#   define NOsh_getDielYpath(thee, imol) ((thee)->dielYpath[(imol)])
#   define NOsh_getDielZpath(thee, imol) ((thee)->dielZpath[(imol)])
#   define NOsh_getKappapath(thee, imol) ((thee)->kappapath[(imol)])
#   define NOsh_getPotpath(thee, imol) ((thee)->potpath[(imol)])
#   define NOsh_getChargepath(thee, imol) ((thee)->chargepath[(imol)])
#   define NOsh_getCalc(thee, icalc) ((thee)->calc[(icalc)])
#   define NOsh_getDielfmt(thee, imap) ((thee)->dielfmt[(imap)])
#   define NOsh_getKappafmt(thee, imap) ((thee)->kappafmt[(imap)])
#   define NOsh_getPotfmt(thee, imap) ((thee)->potfmt[(imap)])
#   define NOsh_getChargefmt(thee, imap) ((thee)->chargefmt[(imap)])

#endif


/* ///////////////////////////////////////////////////////////////////////////
   // Class NOsh: Non-inlineable methods (mcsh.c)
   /////////////////////////////////////////////////////////////////////////// */

/** @brief   Return an integer ID of the observable to print (@see printwhat)
*  @ingroup NOsh
*  @author  Nathan Baker
*  @param   thee NOsh object to use
*  @param   iprint ID of PRINT statement
*  @returns An integer ID of the observable to print (@see printwhat)
*/
VEXTERNC NOsh_PrintType NOsh_printWhat(NOsh *thee, int iprint);

/** @brief   Return an integer mapping of an ELEC statement to a calculation ID
*           (@see elec2calc)
*  @ingroup NOsh
*  @author  Nathan Baker
*  @param   thee NOsh object to use
*  @param   ielec ID of ELEC statement
*  @returns An integer mapping of an ELEC statement to a calculation ID
*           (@see elec2calc)
*/
VEXTERNC char* NOsh_elecname(NOsh *thee, int ielec);

/** @brief   Return the name of an elec statement
*  @ingroup NOsh
*  @author  Todd Dolinsky
*  @param   thee NOsh object to use
*  @param   icalc ID of CALC statement
*  @returns The name (if present) of an ELEC statement
*/
VEXTERNC int NOsh_elec2calc(NOsh *thee, int icalc);

/** @brief   Return the name of an apol statement
*  @ingroup NOsh
*  @author  David Gohara
*  @param   thee NOsh object to use
*  @param   icalc ID of CALC statement
*  @returns The name (if present) of an APOL statement
*/
VEXTERNC int NOsh_apol2calc(NOsh *thee, int icalc);

/** @brief   Return number of arguments to PRINT statement (@see printnarg)
*  @ingroup NOsh
*  @author  Nathan Baker
*  @param   thee NOsh object to use
*  @param   iprint ID of PRINT statement
*  @returns Number of arguments to PRINT statement (@see printnarg)
*/
VEXTERNC int NOsh_printNarg(NOsh *thee, int iprint);

/** @brief   Return integer ID for specified operation (@see printop)
*  @ingroup NOsh
*  @author  Nathan Baker
*  @param   thee NOsh object to use
*  @param   iprint ID of PRINT statement
*  @param   iarg ID of operation in PRINT statement
*  @returns Integer ID for specified operation (@see printop)
*/
VEXTERNC int NOsh_printOp(NOsh *thee, int iprint, int iarg);

/** @brief   Return calculation ID for specified PRINT statement
*           (@see printcalc)
*  @ingroup NOsh
*  @author  Nathan Baker
*  @param   thee NOsh object to use
*  @param   iprint ID of PRINT statement
*  @param   iarg ID of operation in PRINT statement
*  @returns Calculation ID for specified PRINT statement
*           (@see printcalc)
*/
VEXTERNC int NOsh_printCalc(NOsh *thee, int iprint, int iarg);

/** @brief   Construct NOsh
*  @ingroup NOsh
*  @author  Nathan Baker
*  @param   rank   Rank of current processor in parallel calculation (0 if not
*				parallel)
*  @param   size   Number of processors in parallel calculation (1 if not
*				parallel)
*  @returns Newly allocated and initialized NOsh object
*/
VEXTERNC NOsh* NOsh_ctor(int rank, int size);

/**	@brief	Construct NOsh_calc
*	@ingroup	NOsh
*	@author	Nathan Baker
*	@param	calcType	Calculation type
*	@returns	Newly allocated and initialized NOsh object
*/
VEXTERNC NOsh_calc* NOsh_calc_ctor(
                              NOsh_CalcType calcType
                              );

/**	@brief	Copy NOsh_calc object into thee
*	@ingroup	NOsh
*	@author	Nathan Baker
*	@param  thee	Target object
*	@param	source	Source object
*/
VEXTERNC int NOsh_calc_copy(
                            NOsh_calc *thee,
                            NOsh_calc *source
                            );

/** @brief   Object destructor
*  @ingroup NOsh
*  @author  Nathan Baker
*  @param   thee  Pointer to memory location of NOsh_calc object
*/
VEXTERNC void  NOsh_calc_dtor(NOsh_calc **thee);

/** @brief   FORTRAN stub to construct NOsh
*  @ingroup NOsh
*  @author  Nathan Baker
*  @param   thee  Space for NOsh objet
*  @param   rank   Rank of current processor in parallel calculation (0 if not
*				parallel)
*  @param   size   Number of processors in parallel calculation (1 if not
*				parallel)
*  @returns 1 if successful, 0 otherwise
*/
VEXTERNC int   NOsh_ctor2(NOsh *thee, int rank, int size);

/** @brief   Object destructor
*  @ingroup NOsh
*  @author  Nathan Baker
*  @param   thee  Pointer to memory location of NOsh object
*/
VEXTERNC void  NOsh_dtor(NOsh **thee);

/** @brief   FORTRAN stub for object destructor
*  @ingroup NOsh
*  @author  Nathan Baker
*  @param   thee  Pointer to NOsh object
*/
VEXTERNC void  NOsh_dtor2(NOsh *thee);

/**	@brief   Parse an input file from a socket
*	@ingroup	NOsh
*	@note	Should be called before NOsh_setupCalc
*	@author		Nathan Baker and Todd Dolinsky
*	@param	thee  Pointer to NOsh object
*	@param	sock  Stream of tokens to parse
*	@return  1 if successful, 0 otherwise
*/
VEXTERNC int   NOsh_parseInput(NOsh *thee, Vio *sock);

/**	@brief	Parse an input file only from a file
*	@note	Included for SWIG wrapper compatibility
*	@note	Should be called before NOsh_setupCalc
*	@ingroup NOsh
*	@author  Nathan Baker and Todd Dolinsky
*	@param   thee      Pointer to NOsh object
*	@param   filename  Name/path of readable file
*	@return  1 if successful, 0 otherwise
*/
VEXTERNC int   NOsh_parseInputFile(NOsh *thee, char *filename);

/**	@brief	Setup the series of electrostatics calculations
*	@note	Should be called after NOsh_parseInput*
*	@ingroup	NOsh
*	@author	Nathan Baker and Todd Dolinsky
*	@param	thee	Pointer to NOsh object
*	@param	alist	Array of pointers to Valist objects (molecules used to center
                                                         mesh);
*	@return	1 if successful, 0 otherwise
*/
VEXTERNC int NOsh_setupElecCalc(
                            NOsh *thee, /**< NOsh object */
                            Valist *alist[NOSH_MAXMOL] /**< Atom list for calculation */
                            );

/**	@brief	Setup the series of non-polar calculations
*	@note	Should be called after NOsh_parseInput*
*	@ingroup	NOsh
*	@author	Nathan Baker and Todd Dolinsky
*	@param	thee	Pointer to NOsh object
*	@param	alist	Array of pointers to Valist objects (molecules used to center
                                                         mesh);
*	@return	1 if successful, 0 otherwise
*/
VEXTERNC int NOsh_setupApolCalc(
                                NOsh *thee, /**< NOsh object */
                                Valist *alist[NOSH_MAXMOL] /**< Atom list for calculation */
                                );

#endif

