/*
 * International Chemical Identifier (InChI)
 * Version 1
 * Software version 1.02
 * January 10, 2009
 * Developed at NIST
 *
 * The InChI library and programs are free software developed under the
 * auspices of the International Union of Pure and Applied Chemistry (IUPAC);
 * you can redistribute this software and/or modify it under the terms of 
 * the GNU Lesser General Public License as published by the Free Software 
 * Foundation:
 * http://www.opensource.org/licenses/lgpl-license.php
 */


#include <stdio.h>
#include <stdlib.h>
#include <limits.h>
#include <math.h>
#include <float.h>
#include <string.h>
#include <ctype.h>

/* for use in the InChI library */

#include "mode.h"

#include "util.h"
#include "ichierr.h"
#include "ichicomp.h"
#include "ichi_io.h"
#include "inchi_api.h"




#define INChIToInchi_Atom l_INChIToInchi_Atom

int INChIToInchi_Input( INCHI_IOSTREAM *inp_molfile, inchi_Input *orig_at_data, int bMergeAllInputStructures,
                       int bDoNotAddH, INPUT_TYPE nInputType,
                       char *pSdfLabel, char *pSdfValue, long *lSdfId, INCHI_MODE *pInpAtomFlags,
                       int *err, char *pStrErr );

/* This contains executable code. Included in lReadAux.c, e_ReadINCH.c, ReadINCH.c,  */
#include "aux2atom.h"

extern int bLibInchiSemaphore;


/*^^^ */

static int INCHI_DECL Get_inchi_Input_FromAuxInfo(char *szInchiAuxInfo, 
												  int bDoNotAddH, 
												  InchiInpData *pInchiInp );

static void INCHI_DECL Free_inchi_Input( inchi_Input *pInp );

/* ^^^*/

/*****************************************************************************************************/
int INCHI_DECL Get_std_inchi_Input_FromAuxInfo
             ( char *szInchiAuxInfo, int bDoNotAddH, InchiInpData *pInchiInp )
{
#ifdef ONLY_STDINCHI_STDKEY
	return Get_inchi_Input_FromAuxInfo(szInchiAuxInfo, bDoNotAddH, pInchiInp );
#else
#endif
}

static int INCHI_DECL Get_inchi_Input_FromAuxInfo(char *szInchiAuxInfo, 
												  int bDoNotAddH, 
												  InchiInpData *pInchiInp )
{
    INCHI_IOSTREAM inp;
    int num_at, nRet = inchi_Ret_OKAY, err = 0;
    INCHI_MODE bChiral = 0;
    /* the input string may contain the following line: "Structure NNN. HHH=VVV" */
    long         lNumber;                   /* structure number NNN from the input */
    char         szHeader[MAX_SDF_HEADER];  /* stucture label header HHH from the input */
    char         szLabel[MAX_SDF_VALUE];    /* stucture label VVV from the input */
    if ( bLibInchiSemaphore ) {  /* does not work properly under sufficient stress */
        return inchi_Ret_BUSY;
    }
    bLibInchiSemaphore = 1;

    if ( pInchiInp && pInchiInp->pInp ) {
        /* clear output fields */
        inchi_Input *pInp      = pInchiInp->pInp;
        char        *szOptions = pInp->szOptions;
        memset( pInchiInp, 0, sizeof(*pInchiInp) );
        memset( pInp,      0, sizeof(*pInp) );
        pInp->szOptions = szOptions;
        pInchiInp->pInp = pInp;
    } else {
        bLibInchiSemaphore = 0;
        return inchi_Ret_ERROR;
    }
    szHeader[0]     = '\0';
    szLabel[0]      = '\0';
    lNumber         = 0;
    /* prepare input string pointers */
    inchi_ios_init(&inp, INCHI_IOSTREAM_STRING, NULL); /* fix bug discovered by Burt Leland 2008-12-23 */
    inp.s.pStr             = szInchiAuxInfo;
    inp.s.nUsedLength      = strlen(szInchiAuxInfo);
    inp.s.nAllocatedLength = inp.s.nUsedLength+1;
    inp.s.nPtr             = 0;

    num_at = INChIToInchi_Input( &inp, pInchiInp->pInp, 1, bDoNotAddH, INPUT_INCHI_PLAIN,
                       szHeader, szLabel, &lNumber, &bChiral,
                       &err, pInchiInp->szErrMsg );
    pInchiInp->bChiral = bChiral;
    if ( num_at <= 0 ) {
        if ( 10 < err && err < 20 ) {
            nRet = inchi_Ret_EOF;
        } else
        if ( err == 9 ) {
            nRet = inchi_Ret_ERROR; /*  sdfile bypassed to $$$$ */
        } else
        if ( err && err < 30 ) {
            nRet = inchi_Ret_FATAL;
        } else
        if ( 98 == err ) {
            nRet =  inchi_Ret_WARNING; /* empty AuxInfo */
        } else
        if ( err ) {
            nRet =  inchi_Ret_ERROR;
        } else
        if ( pInchiInp->szErrMsg[0] ) {
            nRet = inchi_Ret_WARNING;
        }
    }
    if ( nRet != inchi_Ret_OKAY && nRet != inchi_Ret_WARNING ) {
        Free_std_inchi_Input( pInchiInp->pInp );
        pInchiInp->bChiral = 0;
    }
    bLibInchiSemaphore = 0;
    return nRet;
}
/*****************************************************************************************************/
void INCHI_DECL Free_std_inchi_Input( inchi_Input *pInp )
{
#ifdef ONLY_STDINCHI_STDKEY
	Free_inchi_Input( pInp );
#else
#endif
}

static void INCHI_DECL Free_inchi_Input( inchi_Input *pInp )
{
    FreeInchi_Atom( &pInp->atom );
    FreeInchi_Stereo0D ( &pInp->stereo0D );
    pInp->num_atoms = 0;
    pInp->num_stereo0D = 0;
}


/*#endif*/ /* INCHI_MAIN */

#ifndef INCHI_LIBRARY
#error "INCHI_LIBRARY MUST be defined here"
#endif


/**********************************************************************************/
int INChIToInchi_Input( INCHI_IOSTREAM *inp_molfile, inchi_Input *orig_at_data, int bMergeAllInputStructures,
                       int bDoNotAddH, INPUT_TYPE nInputType,
                       char *pSdfLabel, char *pSdfValue, long *lSdfId, INCHI_MODE *pInpAtomFlags,
                       int *err, char *pStrErr )
{
    /* inp_ATOM       *at = NULL; */
    int             num_dimensions_new;
    int             num_inp_bonds_new;
    int             num_inp_atoms_new;
    int             num_inp_0D_new;
    inchi_Atom     *at_new     = NULL;
    inchi_Atom     *at_old     = NULL;
    inchi_Stereo0D *stereo0D_new = NULL;
    inchi_Stereo0D *stereo0D_old = NULL;
    int             nNumAtoms  = 0, nNumStereo0D = 0;
    MOL_COORD      *szCoordNew = NULL;
    MOL_COORD      *szCoordOld = NULL;
    int            i, j;

    if ( pStrErr ) {
        pStrErr[0] = '\0';
    }

    /*FreeOrigAtData( orig_at_data );*/
    if ( lSdfId )
        *lSdfId = 0;
    do {
        
        at_old       = orig_at_data? orig_at_data->atom      : NULL; /*  save pointer to the previous allocation */
        stereo0D_old = orig_at_data? orig_at_data->stereo0D  : NULL;
        szCoordOld = NULL;
        num_inp_atoms_new =
            INChIToInchi_Atom( inp_molfile, orig_at_data? &stereo0D_new:NULL, &num_inp_0D_new,
                          bDoNotAddH, nInputType, orig_at_data? &at_new:NULL, MAX_ATOMS,
                          &num_dimensions_new, &num_inp_bonds_new,
                          pSdfLabel, pSdfValue, lSdfId, pInpAtomFlags, err, pStrErr );
        if ( num_inp_atoms_new <= 0 && !*err ) {
            MOLFILE_ERR_SET (*err, 0, "Empty structure");
            *err = 98;
        } else
        if ( orig_at_data && !num_inp_atoms_new && 10 < *err && *err < 20 && orig_at_data->num_atoms > 0 && bMergeAllInputStructures ) {
            *err = 0; /* end of file */
            break;
        } else
        if ( num_inp_atoms_new > 0 && orig_at_data ) {
            /*  merge pOrigDataTmp + orig_at_data => pOrigDataTmp; */
            nNumAtoms    = num_inp_atoms_new + orig_at_data->num_atoms;
            nNumStereo0D = num_inp_0D_new    + orig_at_data->num_stereo0D;
            if ( nNumAtoms >= MAX_ATOMS ) {
                MOLFILE_ERR_SET (*err, 0, "Too many atoms");
                *err = 70;
                orig_at_data->num_atoms = -1;
            } else
            if ( !at_old ) {
                /* the first structure */
                orig_at_data->atom         = at_new;            at_new            = NULL;
                orig_at_data->num_atoms    = num_inp_atoms_new; num_inp_atoms_new = 0;
                orig_at_data->stereo0D     = stereo0D_new;      stereo0D_new      = NULL;
                orig_at_data->num_stereo0D = num_inp_0D_new;    num_inp_0D_new    = 0;
            } else
            if ( orig_at_data->atom = CreateInchi_Atom( nNumAtoms ) ) {
                /*  switch at_new <--> orig_at_data->at; */
                if ( orig_at_data->num_atoms ) {
                    memcpy( orig_at_data->atom, at_old, orig_at_data->num_atoms * sizeof(orig_at_data->atom[0]) );
                    /*  adjust numbering in the newly read structure */
                    for ( i = 0; i < num_inp_atoms_new; i ++ ) {
                        for ( j = 0; j < at_new[i].num_bonds; j ++ ) {
                            at_new[i].neighbor[j] += orig_at_data->num_atoms;
                        }
                    }
                }
                FreeInchi_Atom( &at_old );
                /*  copy newly read structure */
                memcpy( orig_at_data->atom + orig_at_data->num_atoms,
                        at_new,
                        num_inp_atoms_new * sizeof(orig_at_data->atom[0]) );
                /*  copy newly read 0D stereo */
                if ( num_inp_0D_new > 0 && stereo0D_new ) {
                    if ( orig_at_data->stereo0D = CreateInchi_Stereo0D( nNumStereo0D ) ) {
                        memcpy( orig_at_data->stereo0D, stereo0D_old, orig_at_data->num_stereo0D * sizeof(orig_at_data->stereo0D[0]) );
                        /*  adjust numbering in the newly read structure */
                        for ( i = 0; i < num_inp_0D_new; i ++ ) {
                            if ( stereo0D_new[i].central_atom >= 0 ) {
                                stereo0D_new[i].central_atom += orig_at_data->num_atoms;
                            }
                            for ( j = 0; j < 4; j ++ ) {
                                stereo0D_new[i].neighbor[j] += orig_at_data->num_atoms;
                            }
                        }
                        FreeInchi_Stereo0D( &stereo0D_old );
                        memcpy( orig_at_data->stereo0D+orig_at_data->num_stereo0D,
                                stereo0D_new,
                                num_inp_0D_new * sizeof(orig_at_data->stereo0D[0]) );
                    } else {
                        num_inp_0D_new = 0;
                        MOLFILE_ERR_SET (*err, 0, "Out of RAM");
                        *err = -1;
                    }
                } else {
                    num_inp_0D_new = 0;
                }
                /* update lengths */
                orig_at_data->num_atoms    += num_inp_atoms_new;
                orig_at_data->num_stereo0D += num_inp_0D_new;
            } else {
                MOLFILE_ERR_SET (*err, 0, "Out of RAM");
                *err = -1;
            }
        } else
        if ( num_inp_atoms_new > 0 ) {
            nNumAtoms += num_inp_atoms_new;
        }
        FreeInchi_Atom( &at_new );
        num_inp_atoms_new = 0;
        FreeInchi_Stereo0D( &stereo0D_new );
        num_inp_0D_new = 0;

    } while ( !*err && bMergeAllInputStructures );
    /*
    if ( !*err ) {
        orig_at_data->num_components =
            MarkDisconnectedComponents( orig_at_data );
        if ( orig_at_data->num_components == 0 ) {
            MOLFILE_ERR_SET (*err, 0, "No components found");
            *err = 99;
        }
        if ( orig_at_data->num_components < 0 ) {
            MOLFILE_ERR_SET (*err, 0, "Too many components");
            *err = 99;
        }
    }
    */
    if ( szCoordNew ) {
        inchi_free( szCoordNew );
    }
    if ( at_new ) {
        inchi_free( at_new );
    }
    /*
    if ( !*err ) {
        if ( ReconcileAllCmlBondParities( orig_at_data->atom, orig_at_data->num_atoms ) ) {
            MOLFILE_ERR_SET (*err, 0, "Cannot reconcile stereobond parities");
            if (!orig_at_data->num_atoms) {
                *err = 1;
            }
        }
    }
    */
    if ( *err ) {
        FreeInchi_Input( orig_at_data );
    }
    if ( *err && !(10 < *err && *err < 20) && pStrErr && !pStrErr[0] ) {
        MOLFILE_ERR_SET (*err, 0, "Unknown error");  /*   <BRKPT> */
    }
    return orig_at_data? orig_at_data->num_atoms : nNumAtoms;
}

