ichister.h

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/*
 * SPDX-License-Identifier: MIT
 * Copyright (c) 2024 IUPAC and InChI Trust
 */
 
 
#ifndef _ICHISTER_H_
#define _ICHISTER_H_
 
#include "ichicomn.h"
 
#ifndef COMPILE_ALL_CPP
#ifdef __cplusplus
extern "C" {
#endif
#endif
    int bCanAtomBeAStereoCenter( char *elname, S_CHAR charge, S_CHAR radical );
    int bCanInpAtomBeAStereoCenter( inp_ATOM *at, int cur_at, int bPointedEdgeStereo, int bStereoAtZz );
    int bCanAtomHaveAStereoBond( char *elname, S_CHAR charge, S_CHAR radical );
    int bCanAtomBeTerminalAllene( char *elname, S_CHAR charge, S_CHAR radical );
    int bCanAtomBeMiddleAllene( char *elname, S_CHAR charge, S_CHAR radical );
    int bAtomHasValence3( char *elname, S_CHAR charge, S_CHAR radical );
 
    double dot_prod3(const double a[], const double b[]); 
    void* cross_prod3(const double a[], const double b[], double result[]);
 
    struct tagCANON_GLOBALS;
    int set_stereo_parity( struct tagCANON_GLOBALS *pCG,
                           inp_ATOM* at,
                           sp_ATOM* at_output,
                           int num_at,
                           int num_removed_H,
                           int *nMaxNumStereoAtoms,
                           int *nMaxNumStereoBonds,
                           INCHI_MODE nMode,
                           int bPointedEdgeStereo,
                           int vABParityUnknown,
                           int bLooseTSACheck,
                           int bStereoAtZz );
 
    int get_opposite_sb_atom( inp_ATOM *at, int cur_atom, int icur2nxt,
                              int *pnxt_atom, int *pinxt2cur, int *pinxt_sb_parity_ord );
 
#define PES_BIT_POINT_EDGE_STEREO    1
#define PES_BIT_PHOSPHINE_STEREO     2
#define PES_BIT_ARSINE_STEREO        4
#define PES_BIT_FIX_SP3_BUG          8
 
#ifndef COMPILE_ALL_CPP
#ifdef __cplusplus
}
#endif
#endif
 
 
#endif    /* _ICHISTER_H_ */