incomdef.h

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/*
 * SPDX-License-Identifier: MIT
 * Copyright (c) 2024 IUPAC and InChI Trust
 */
 
 
#ifndef _INCOMDEF_H_
#define _INCOMDEF_H_
 
 
#include "ichisize.h"
#include "mode.h"
 
/* Common definitions -- do not change */
 
/* SDF treatment */
#define MAX_SDF_HEADER        64 /* max length of the SDFile data header */
#define MAX_SDF_VALUE        255 /* max lenght of the SDFile data value */
 
/* size resrictions */
#define ATOM_EL_LEN           6  /* length of atom name string including zero termination */
#define ATOM_INFO_LEN         36 /* inf_ATOM output string ^123Al^+2H12..(+)/999/999/999/999: 32 chars */
#define MAXVAL                50 /* max number of bonds per atom */ /* @nnuk : Changed from 20 -> 50 for testing purposes, to account for some structures with one atom having more than 20 bonds */
#define MAX_STEREO_BONDS      3  /* max number of stereogenic bonds per atom */
#define NUM_H_ISOTOPES        3  /* number of hydrogen isotopes: protium, deuterium, tritium */
#define ATW_H                 1  /* hydrogen atomic weight */
 
/* input bond type definition */
#define MIN_INPUT_BOND_TYPE 1
#define MAX_INPUT_BOND_TYPE 4
 
#define BOND_TYPE_SINGLE    1
#define BOND_TYPE_DOUBLE    2
#define BOND_TYPE_TRIPLE    3
#define BOND_TYPE_ALTERN    4
 
#define STEREO_SNGL_UP       1
#define STEREO_SNGL_EITHER   4
#define STEREO_SNGL_DOWN     6
#define STEREO_DBLE_EITHER   3
 
 
/* MOlfile */
#define INPUT_STEREO_SNGL_UP       1
#define INPUT_STEREO_SNGL_EITHER   4
#define INPUT_STEREO_SNGL_DOWN     6
#define INPUT_STEREO_DBLE_EITHER   3
 
/*
#define BOND_MARK_ODD      0x10
#define BOND_MARK_EVEN     0x20
*/
#define BOND_MARK_PARITY    0x30
#define BOND_MARK_HIGHLIGHT 0x40  /* highlight equivalent components */
 
#define BOND_MARK_ODD      '-'
#define BOND_MARK_EVEN     '+'
#define BOND_MARK_UNDF     '?'
#define BOND_MARK_UNKN     'u'
#define BOND_MARK_ERR      '*'
 
#define SALT_DONOR_H      1
#define SALT_DONOR_Neg    2
#define SALT_ACCEPTOR     4
#define SALT_p_DONOR      8  /* >C-SH   */
#define SALT_p_ACCEPTOR  16  /* >C-S(-) */
#define SALT_DONOR_ALL     (SALT_DONOR_Neg | SALT_DONOR_H | SALT_p_ACCEPTOR | SALT_p_DONOR)
#define SALT_DONOR_Neg2    (SALT_DONOR_Neg | SALT_p_ACCEPTOR)
#define SALT_DONOR_H2      (SALT_DONOR_H   | SALT_p_DONOR)
#define SALT_DONOR         (SALT_DONOR_Neg | SALT_DONOR_H)
 
#define SALT_SELECTED    32
 
/* radical definitions */
#define RADICAL_SINGLET 1
#define RADICAL_DOUBLET 2
#define RADICAL_TRIPLET 3
 
/* metal definition */
#define METAL           1          /* definition of an element: lowest valence */
#define METAL2          3          /* definition of an element: lowest and next to it valence */
#define IS_METAL        3          /* metal bitmap */
/* isotopic shift */
#define ZERO_ATW_DIFF        127   /* mark mass of the most abundant isotope */
 
/* other types */
 
#define UCINT  (int)(unsigned char)
 
#ifndef INCHI_US_CHAR_DEF
typedef signed char   S_CHAR;
typedef unsigned char U_CHAR;
#define INCHI_US_CHAR_DEF
#endif
 
#ifndef INCHI_US_SHORT_DEF
typedef signed short   S_SHORT;
typedef unsigned short U_SHORT;
#define INCHI_US_SHORT_DEF
#endif
 
#ifndef COMPILE_ALL_CPP
#ifdef __cplusplus
extern "C" {
#endif
#endif
 
 
    /* allocator */
#ifndef inchi_malloc
    void* inchi_malloc(size_t c);
#endif
#ifndef inchi_calloc
    void* inchi_calloc(size_t c, size_t n);
#endif
#ifndef inchi_free
    void inchi_free(void* p);
#endif
 
 
 
    /* sorting etc */
 
    void inchi_swap(char* a, char* b, size_t width);
 
    int insertions_sort(void* pCG,
        void* base, size_t num, size_t width, int(*compare)(const void* e1, const void* e2, void*));
    int insertions_sort_AT_NUMBERS(void* pCG,
        AT_NUMB* base, int num, int(*compare)(const void* e1, const void* e2, void*));
    /*
    int insertions_sort( void *base, size_t num, size_t width, int ( *compare )(const void *e1, const void *e2 ) );
    int insertions_sort_AT_NUMBERS( AT_NUMB *base, int num, int ( *compare )(const void *e1, const void *e2 ) );
    */
 
 
    /* min-max */
 
#define inchi_max(a,b)  (((a)>(b))?(a):(b))
#define inchi_min(a,b)  (((a)<(b))?(a):(b))
 
#ifndef COMPILE_ALL_CPP
#ifdef __cplusplus
}
#endif
#endif
 
 
#endif    /* _INCOMDEF_H_ */