/*
* International Union of Pure and Applied Chemistry (IUPAC)
* International Chemical Identifier (InChI)
* Version 1
* Software version 1.01
* July 21, 2006
* Developed at NIST
*/
#ifndef __MODE_H__
#define __MODE_H__
#ifndef INCHI_ALL_CPP
#ifdef __cplusplus
extern "C" {
#endif
#endif
/* uncomment to unconditionally force ANSI-89 C, no Win32 specific code */
#define INCHI_ANSI_ONLY
#ifdef INCHI_ANSI_ONLY
/* #define ADD_NON_ANSI_FUNCTIONS */ /* uncomment to add stricmp(), etc., see util.c */
#endif
/* uncomment to create a library for using INChI API described in inchi_api.h */
#define INCHI_LIBRARY
/* uncomment to use INChI library as a Win32 DLL or to eliminate stricmp duplication */
/* #define INCHI_LINK_AS_DLL */
/* Uncomment to compile INCHI_MAIN.exe that calls INCHI_DLL.dll */
/* #define INCHI_MAIN */
#if(!defined(_MSC_VER) || defined(INCHI_LIBRARY)) /* non-Microsoft GNU C, BCC, etc. compilers */
#ifndef INCHI_ANSI_ONLY
#define INCHI_ANSI_ONLY
#endif
#endif
/* #define INCHI_ALL_CPP */ /* uncomment to allow C++ compilation/linkage of functions prototyped in .h files */
#ifdef _MSC_VER
/*
========== disable MS VC++ 6.0 Level 4 compiler warnings: ==============
C4706: assignment within conditional expression
C4127: conditional expression is constant
C4244: '=' : conversion from 'int ' to '???', possible loss of data
C4701: local variable '???' may be used without having been initialized (removed)
C4514: unreferenced inline/local function has been removed (C++)
C4100: 'identifier' : unreferenced formal parameter
C4786: 'identifier' : identifier was truncated to 'number' characters in the debug information
C4996: 'identifier' was declared deprecated
========================================================================
*/
#pragma warning( disable : 4706 4127 4514 4100 4786 4996 )
#endif
#ifndef SPECIAL_BUILD
#define SPECIAL_BUILD 0
#endif
#if( SPECIAL_BUILD == 1 )
#define SPECIAL_BUILD_STR " (Modified Chemical Identifier - For Testing Only.)"
#endif
#ifdef SPECIAL_BUILD_STR
#define SPECIAL_BUILD_STRING SPECIAL_BUILD_STR
#else
#define SPECIAL_BUILD_STRING ", Software version 1.01 release 07/21/2006"
#endif
/* Release */
#define bRELEASE_VERSION 1 /* 1=> release version; comment out to disable */
/* Debug */
#ifndef bRELEASE_VERSION
#define bRELEASE_VERSION 0 /* 0=> debug version */
#endif
#define ACD_LABS_VERSION 0 /* always 0 */
#ifndef ADD_CMLPP
/* this allows ADD_CMLPP be #defined in a makefile */
#define ADD_CMLPP 0 /* 1 => add CMLPP input */
#endif
#if ( ADD_CMLPP == 1 )
#ifdef USE_CMLPPDLL
/* 1200 is VC++ 6.0 version, 1300 is VC++ .NET; USE_CMLPPDLL may be #defined in a makefile*/
#if ( defined(_WIN32) && defined(_MSC_VER) && _MSC_VER >= 1200 )
#define MSC_DELAY_LOAD_CMLPPDLL
#endif
#endif
#endif
/* display (non-canonical) c-groups, display orig at numbers */
#if( bRELEASE_VERSION == 1 )
#define DISPLAY_DEBUG_DATA_C_POINT 0 /* disabled release version for now */
#define DISPLAY_ORIG_AT_NUMBERS 1 /* 1 => in an uncanonicalized components display orig. atom numbers (default) */
#else
#define DISPLAY_DEBUG_DATA_C_POINT 1 /* debug: 1=>display (non-canonically numbered) c-groups, 0=>do not display */
#define DISPLAY_ORIG_AT_NUMBERS 1 /* 0 => in an uncanonicalized components display ordering atom numbers (debug) */
#endif
#if ( DISPLAY_DEBUG_DATA_C_POINT > 0 )
#define DISPLAY_DEBUG_DATA DISPLAY_DEBUG_DATA_C_POINT
#endif
#define INCLUDE_V1_FIXES 1 /*SPECIAL_BUILD*/ /* prohibit all fixes to get v1 exact behavior */
#if( INCLUDE_V1_FIXES == 1 || SPECIAL_BUILD == 1 )
/**************************/
/* bug fixes in v1.00 */
/**************************/
#define FIX_ChCh_STEREO_CANON_BUG 1 /* 1=> (NEEDED) */
#define ADD_ChCh_STEREO_CANON_CHK 0 /* 1 is NOT needed; let it always be 0 */
#define FIX_ChCh_CONSTIT_CANON_BUG 1 /* 1=> (NEEDED) */
#define FIX_EITHER_STEREO_IN_AUX_INFO 1 /* 1=> fix bug: Either stereobond direction in Aux_Info; 0=> do not fix */
#define FIX_NORM_BUG_ADD_ION_PAIR 1 /* 1=> (NEEDED) fix bug: Miscount number of charges when creating an ion pair */
#define FIX_REM_PROTON_COUNT_BUG 1 /* 1=> (NEEDED) check for number of actually removed protons and issue an error if mismatch */
#define FIX_READ_AUX_MEM_LEAK 1
#define FIX_READ_LONG_LINE_BUG 1 /* 1=> (NEEDED) prevent failure when reading AuxInfo and InChI is too long */
#define FIX_N_V_METAL_BONDS_GPF 1 /* 1=> (NEEDED) InChI v1 GPF bug fix */
#define BNS_RAD_SEARCH 1 /* 1=> prevent normalization failures due to radical centers */
#else
#define FIX_ChCh_STEREO_CANON_BUG 0
#define ADD_ChCh_STEREO_CANON_CHK 0
#define FIX_ChCh_CONSTIT_CANON_BUG 0
#define FIX_EITHER_STEREO_IN_AUX_INFO 0
#define FIX_NORM_BUG_ADD_ION_PAIR 0
#define FIX_REM_PROTON_COUNT_BUG 0
#define FIX_READ_AUX_MEM_LEAK 0
#define FIX_READ_LONG_LINE_BUG 0
#define FIX_N_V_METAL_BONDS_GPF 0
#define BNS_RAD_SEARCH 0
#endif
/*******************************/
/* bug fixes in post-v1.00 */
/*******************************/
#if ( SPECIAL_BUILD == 1 )
#define FIX_ODD_THINGS_REM_Plus_BUG 1 /* 1 => fix bug: remove (1+) or (2+) charge from the central atom; */
/* see Table 1, types 4 & 5 in InChI Tech Manual */
#define FIX_N_MINUS_NORN_BUG 1 /* to avoid numbering dependence of the normalization in case of */
/* >N(+)=-=-NH(-) added neutralization before removing positive charge */
#define FIX_CANCEL_CHARGE_COUNT_BUG 1 /* 1 => fix bug in counting neutralization: only the last result is */
/* remembered; 0 => keep as it was in version 1 */
#define FIX_2D_STEREO_BORDER_CASE 1 /* 1=> fix bug: 2D sp3 Stereo uncertainty in case of overlapping neighbors */
#define FIX_REM_ION_PAIRS_Si_BUG 1 /* 1 => detect Si same way as C in replacing ions with higher bond */
/* oreders and in fixing bonds. see Tables 2 and 5 in the InChI Tech */
/* Manual 0=> keep as it was in version 1. */
#define FIX_STEREO_SCALING_BUG 1 /* 1=> fix bug that makes sp3 stereo undefined in case of bonds length > 20 */
#define FIX_EMPTY_LAYER_BUG 0 /* output "e" if the component has no stereo in the current layer */
/* AND has stereo in the preceding layer */
#define FIX_EITHER_DB_AS_NONSTEREO 0 /* 1=> do not count ALT bond wuth Unknown stereo as stereogenic to close ALT-circuit */
/* new behavior as compared to v1 */
#define FIX_BOND23_IN_TAUT 0 /* 1=> when normalization results in bond order 2-3 try to interpret the bond as double */
/* not finished/tested */
#define FIX_TACN_POSSIBLE_BUG 0 /* fix (t-group)--(atom)--([-]c-group) behavior */
#define FIX_KEEP_H_ON_NH_ANION 0 /* in (de)protonation, disallow paths that convert -NH(-) into =N(-) */
#define FIX_AVOID_ADP 0 /* avoid aggressive deprotonation; may make the results depend on numbering */
/* may change InChI */
#define FIX_NUM_TG 1 /* in case of 7 or less atoms not enough BNS vertices allocated */
/* changes InChI for isothiocyanate */
#define FIX_CPOINT_BOND_CAP2 1 /* allow the leftmost bond in isothiocyanate N(-)=C=S become double */
#else
#define FIX_ODD_THINGS_REM_Plus_BUG 0
#define FIX_N_MINUS_NORN_BUG 0
#define FIX_CANCEL_CHARGE_COUNT_BUG 0
#define FIX_2D_STEREO_BORDER_CASE 0
#define FIX_REM_ION_PAIRS_Si_BUG 0
#define FIX_STEREO_SCALING_BUG 0
#define FIX_EMPTY_LAYER_BUG 0
#define FIX_EITHER_DB_AS_NONSTEREO 0
#define FIX_BOND23_IN_TAUT 0
#define FIX_TACN_POSSIBLE_BUG 0
#define FIX_KEEP_H_ON_NH_ANION 0
#define FIX_AVOID_ADP 0
/* may change InChI */
#define FIX_NUM_TG 0 /* increase number of t-groups for isothiocyanate */
/* changes InChI for isothiocyanate */
#define FIX_CPOINT_BOND_CAP2 0
#endif
/**************************/
/* additions to v1.00 */
/**************************/
#if ( SPECIAL_BUILD == 1 )
#define FIX_ADJ_RAD 1 /* remove radicals from adjacent atoms, fix valences: -FIXRAD */
#define ADD_PHOSPHINE_STEREO 1 /* make >P- stereogenic atoms: -SPXYZ */
#define ADD_ARSINE_STEREO 1 /* make >As- stereogenic atoms: -SPXYZ */
#else
#define FIX_ADJ_RAD 0
#define ADD_PHOSPHINE_STEREO 1
#define ADD_ARSINE_STEREO 1
#endif
#define SDF_OUTPUT_V2000 1 /* 1=>always output V2000 SDfile, 0=>only if needed */
#define SDF_OUTPUT_DT 1 /* 1=> all option -SdfAtomsDT to output D and T into SDfile */
#define CHECK_AROMBOND2ALT 1 /* 1=> check whether arom->alt bond conversion succeeded */
#ifdef INCHI_LIB
#define READ_INCHI_STRING 0 /* 1=> input InChI string and process it */
#else
#define READ_INCHI_STRING 1 /* 1=> input InChI string and process it */
#endif
/****************************************************/
/* disabled extra external calls to InChI algorithm */
/****************************************************/
#define INCLUDE_NORMALIZATION_ENTRY_POINT 0
/**************************/
/* Normalization settings */
/**************************/
/* post-2004-04-27 features */
#define HAL_ACID_H_XCHG 1 /* allow iso H exchange to HX (X=halogen) and H2Y (Y=halcogen) */
#define CANON_FIXH_TRANS 1 /* produce canonical fixed-H transposition */
#define STEREO_WEDGE_ONLY 0 /* 1=> only pointed ends stereo bonds define stereo; 0=> both ends */
/* current new (with respect to v1.12 Beta) preprocessing */
#define REMOVE_ION_PAIRS_EARLY 1 /* 1=> new preprocessing: step 1 before disconnecting metals in fix_odd_things() */
#define REMOVE_ION_PAIRS_DISC_STRU 1 /* 1=> new post-preprocessing: remove charhes after metal disconnection */
#define REMOVE_ION_PAIRS_FIX_BONDS 1 /* 1=> step2: set unchangeable bonds around removed ion pairs */
#define S_VI_O_PLUS_METAL_FIX_BOND 1 /* 1=> count double bond M-O(+)=S as O=S in S(VI) ans S(VIII) fixing bonds */
#define N_V_STEREOBONDS 1 /* 1=> detect stereobonds incident to N(V); 0 => don't */
/* for testing */
#define REMOVE_ION_PAIRS_ORIG_STRU 0 /* 0=> normal mode (default)
* 1=> testing mode only: remove ion pairs from the original structure
* to save the changes in the output Molfile (/OutputSDF) or AuxInfo
* NIP=No Ion Pairs
*/
/* salts treatment */
#define DISCONNECT_SALTS 1 /* 1=>disconnect metal atoms from salts, 0=>dont */
#define TEST_REMOVE_S_ATOMS 1 /* 1=>default: after merging into one group test &
* remove unreachable,
* 0=> old version: test only before merging into one t-group */
#define CHARGED_SALTS_ONLY 1 /* 1=>(default)do not test far salts tautomerism if
* no negative charge(s) present */
#define BNS_PROTECT_FROM_TAUT 1 /* 1=> do not allow testing of bonds to acetyl or nitro */
#define BNS_MARK_EDGE_2_DISCONNECT 1 /* 1=> mark edge as temp forbidden instead of disconnection */
#define REPLACE_ALT_WITH_TAUT 1 /* 1 => replace alt bonds with tautomeric bonds in case of standard t-groups */
#define MOVE_CHARGES 1 /* 1 => take moveable charges into account */
#define NEUTRALIZE_ENDPOINTS 1 /* 1 => before checking whether an H is moveable make 2 endpoints neutral */
/* implemented only if CHECK_TG_ALT_PATH = 0, defined in ichi_bns.c */
#define FIX_H_CHECKING_TAUT 1 /* 1 => Fix moveable H or (-) before checking if taut. exchange is possible */
#define ALWAYS_ADD_TG_ON_THE_FLY 1 /* 1 => disables radical calcellation by taut-charge movement */
#define IGNORE_SINGLE_ENDPOINTS 1 /* 1 => see FindAccessibleEndPoints() in INChITaut.c */
/* recently added -- begin */
#define INCL_NON_SALT_CANDIDATATES 1 /* 1=> allow H and (-) migrate between "acidic" O and
* other possible endpoints */
#define SALT_WITH_PROTONS 1 /* 1=> (new new) include proton migrarion C-SH, =C-OH, NH+ */
#define OPPOSITE_CHARGE_IN_CGROUP 1 /* 1=> allow N(-) in (+) c-group, 0=> disallow */
#define MOVE_PPLUS_TO_REMOVE_PROTONS 0 /* 0=> default; 1=> (disabled) add P/P+ charge group during
* 'hard' proton removal */
#define ADD_MOVEABLE_O_PLUS 1 /* 1=> allow charges on O(+) to move */
/* recently added -- end */
#define DISCONNECT_METALS 1 /* make main layer disconnected */
#define RECONNECT_METALS 0 /* 1=> by default add reconnected layer in case of coord.
* compound disconnection */
#define CHECK_METAL_VALENCE 0 /* 1=> disconnect only metals that have abnormal valence */
#define bREUSE_INCHI 1 /* 1=> do not recalulate INChI for components in reconnected
* structure that are same as in the connected one */
#define OUTPUT_CONNECTED_METAL_ONLY 0 /* 0=> default; 1 => (debug) create only reconnected or
* initial struct. output */
#define EMBED_REC_METALS_INCHI 1 /* 1=> (default) output Reconnected embedded in Disconnected INChI;
* 0=> separate output */
#define bOUTPUT_ONE_STRUCT_TIME 1 /* 1 => output each structure time (non-release only) */
/*#define INCHI_VERSION "0.9Beta" */
/*#define INCHI_VERSION "0.91Beta" */ /* 10-10-2002: sent to Jonathan Goodman */
/*#define INCHI_VERSION "0.92Beta" */ /* 11-15-2002: added Hill notation; sent to S.Heller & S.Stein */
/*#define INCHI_VERSION "0.93Beta" */ /* 12-09-2002: Fixed isotopic canon. bug & chiralanes; sent to S.Heller & A. McNaught */
/*#define INCHI_VERSION "0.931Beta" */ /* Non-BNS without salts released to PMR 01-2003 */
/*#define INCHI_VERSION "0.932Beta" */ /* Released to CAS 04-01-2003:
* - Improved taut. definitions as compared to 01-2003;
* - fixed bug: non-isotopic components' stereo missing from isotopic stereo
* - fixed bug: couldn't properly read Unix files (EOL = LF instead of CR/LF)
* (effective only for MS VC++, Borland and MinGW/GCC compiles that accept "rb" mode of fopen)
* DJGPP/GCC does not seem to need this fix.
*/
/*==== Release version ===*/
/*#define INCHI_VERSION "0.94Beta" */ /* 02-27-2003: Balanced network search to find alt paths and non-stereo bonds;
Implemented salts disconnection; added (-) to taut groups */
/*#define INCHI_VERSION "1.12Beta" */ /* 1.12: 07-06-2004: sort order: No H formula,..; Pointed end stereo ON, Aggressive (de)protonation OFF */
/* 1.11: 05-19-2004: annotated plain text output, fixed bugs */
/* 1.1: 04-08-2004: variable protonation version */
/* 1.01: 12-23-2003 protected bonds, isotopic canonicalization in GetBaseCanonRanking() */
/* 1.02: 01-26-2004 fixed new isotopic tgroup canon bug, molfile merge bug */
/*#define INCHI_VERSION "1.0RC"*/ /* 02-07-2005 v1.0 Release Candidate */
#if ( SPECIAL_BUILD == 1 )
#define INCHI_VERSION "1a"
#define INCHI_NAME "MoChI"
#define INCHI_REC_NAME "ReChI"
/* #define INCHI_VERSION "1" */
/* #define INCHI_NAME "InChI" */
#else
#define INCHI_VERSION "1"
#define INCHI_NAME "InChI"
#define INCHI_REC_NAME "ReChI"
#endif
#define INCHI_NAM_VER_DELIM "="
/* constants and array sizes */
#define INCHI_NUM 2 /* = array size; member indexes: */
#define INCHI_BAS 0 /* 0 => disconnected or normal */
#define INCHI_REC 1 /* 1 => reconnected */
#define TAUT_NUM 2 /* = array size; member indexes: */
#define TAUT_NON 0 /* 0 => normal structure */
#define TAUT_YES 1 /* 1 => tautomeric */
#define TAUT_INI 2 /* 2 => intermediate tautomeric structure */
#define ALT_TAUT(X) ((X)>TAUT_YES? TAUT_YES : 1-(X)) /* was (1-(X)) */
/* INChI output modes */
#define OUT_N1 0 /* non-tautomeric only */
#define OUT_T1 1 /* tautomeric if present otherwise non-tautomeric */
#define OUT_NT 2 /* only non-taut representations of tautomeric */
#define OUT_TN 3 /* tautomeric if present otherwise non-tautomeric;
separately output non-taut representations of tautomeric if present */
#define OUT_NN 4 /* only non-taut representations: non-taut else tautomeric */
/* OUT_TN = OUT_T1 + OUT_NT */
/* torture test */
#define TEST_RENUMB_ATOMS 0 /* 1 => heavy duty test by multiple renumbering of atoms */
#define TEST_RENUMB_NEIGH 1 /* 1 => randomly permutate neighbors */
#define TEST_RENUMB_SWITCH 0 /* 1 => display & output another (different) picture */
#define TEST_RENUMB_ATOMS_SAVE_LONGEST 0 /* 1 => save the component with largest processing time into the problem file */
#if ( defined(_WIN32) && defined(_DEBUG) && defined(_MSC_VER) /*&& !defined(INCHI_ANSI_ONLY)*/ )
/* debug: memory leaks tracking */
#ifndef INCHI_LIB
#ifndef DO_NOT_TRACE_MEMORY_LEAKS
#define TRACE_MEMORY_LEAKS 1 /* 1=>trace, 0 => do not trace (Debug only) */
#else
#define TRACE_MEMORY_LEAKS 0
#endif
#else
#define TRACE_MEMORY_LEAKS 1 /* 1=>trace, **ALWAYS** =1 for INCHI_LIB */
#endif
#else /* not MSC and not Debug */
#define TRACE_MEMORY_LEAKS 0 /* 0: do not change */
#endif
/* stereo */
#define NEW_STEREOCENTER_CHECK 1 /* 1 => add new stereocenter categories (see bCanInpAtomBeAStereoCenter(...)) */
#define MIN_SB_RING_SIZE 8 /* do not assume stereo bonds in rings containing 3..MIN_SB_RING_SIZE-1 atoms */
#define REMOVE_KNOWN_NONSTEREO 1 /* 1=> check in advance known stereo to remove parities from non-stereogenic elements */
#define REMOVE_CALC_NONSTEREO 1 /* 1=> check new stereo numberings to remove parities from non-stereogenic elements */
#define PROPAGATE_ILL_DEF_STEREO 1 /* 1=> if at least one of the pair of constitutionally identical (far) neighbors */
/* (of the tested atom) has ill-defined stereo parity and another has any */
/* stereo parity then set the parity of the tested atom to ill-defined value. */
#define ONLY_DOUBLE_BOND_STEREO 0 /* 1=> no alt bond stereo, no taut. bond attachment to stereo bond */
/* 0=> allow other definitions (below) to be active */
#define ONE_BAD_SB_NEIGHBOR 1 /* 1 => allow 1 "bad" bond type neighbor to a stereobond atom. 2004-06-02 */
/* more stereo settings */
#define BREAK_ONE_MORE_SC_TIE 1 /* break one more tie when comparing possible stereocenter neighbors */
#define BREAK_ALSO_NEIGH_TIE 0 /* post 1.12Beta 2004-08-20: if fixed neighbor has equ neighbors, fix the one with smaller canon. rank */
#define BREAK_ALSO_NEIGH_TIE_ROTATE 1 /* post 1.12Beta 2004-09-02: break the second in 2nd psition; 1 works, 0 does not (example:MFCD01085607) */
#define STEREO_CENTER_BONDS_NORM 1 /* set length of the bonds around a stereocenter = 1 before getting the parity */
#define STEREO_CENTER_BOND4_NORM 0 /* set length of the added bond around a stereocenter = 1 before getting the parity */
#define NORMALIZE_INP_COORD 0 /* 0=>keep unchanged, 1 => make atom coordinates integer values, avg bond len=20 */
/* recent stereo */
#define STEREO_WEDGE_ONLY 0 /* 1=> only pointed ends stereo bonds define stereo; 0=> both ends 1.12Beta */
#define CHECK_C2v_S4_SYMM 0 /* post-1.12Beta 1=> check if a stereocenter has C2v or S4 symmetry; 0=>old mode */
#define EQL_H_NUM_TOGETHER 1 /* 1=> output 1-3,5H2 intead of 1-3H2,5H2 (CT_MODE_EQL_H_TOGETHER) */
#define ABC_CT_NUM_CLOSURES 1 /* 1=> in coinnections compressed format output decimal number of closures instead of '-' */
/* temporary fix */
#define SINGLET_IS_TRIPLET 1 /* 'singlet' means two electrons make a lone pair instead of 2 bonds
its effect on valence is same as the effect of a triplet */
/* defug: find structures where canonical partition is different from equitable */
#define FIND_CANON_NE_EQUITABLE 0 /* 0=>normal mode */
/* 1=> extract (set EXTR_FLAGS = (EXTR_CANON_NE_EQUITABLE)*/
/* set cmd line options: /onlynonTAUT /: /UNCHARGEDACIDS:1 /DISCONSALT:0 /MOVEPOS:0 /DISCONMETAL:0 */
/* Debug: definitions for the extraction of the structures to the problem file */
/* definition of the flags for structure extraction to the
problem file (for debugging and non-standard searching) */
#define EXTR_KNOWN_USED_TO_REMOVE_PARITY 0x000001
#define EXTR_CALC_USED_TO_REMOVE_PARITY 0x000002
#define EXTR_2EQL2CENTER_TO_REMOVE_PARITY 0x000004
#define EXTR_HAS_ATOM_WITH_DEFINED_PARITY 0x000008
#define EXTR_REMOVE_PARITY_WARNING 0x000010
#define EXTR_SALT_WAS_DISCONNECTED 0x000020
#define EXTR_SALT_PROTON_MOVED 0x000040
#define EXTR_SALT_PROTON_MOVE_ERR_WARN 0x000080
#define EXTR_METAL_WAS_DISCONNECTED 0x000100
#define EXTR_METAL_WAS_NOT_DISCONNECTED 0x000200
#define EXTR_NON_TRIVIAL_STEREO 0x000400 /* (Inv != Abs stereo) && (parities can't be obtained by inverting them) */
#define EXTR_UNUSUAL_VALENCES 0x000800
#define EXTR_HAS_METAL_ATOM 0x001000
#define EXTR_TEST_TAUT3_SALTS_DONE 0x002000 /* non-oxygen t-points used to discover tautomerism of merged t-groups */
#define EXTR_CANON_NE_EQUITABLE 0x004000 /* find structures where canonical partition is different from equitable */
#define EXTR_HAS_PROTON_PN 0x008000 /* has movable H+ attached to N or P */
#define EXTR_HAS_FEATURE 0x010000 /* found a feature */
#define EXTR_TAUT_TREATMENT_CHARGES 0x020000 /* tautomeric treatment of charges */
#define EXTR_TRANSPOSITION_EXAMPLES 0x040000 /* extract structures that have different mobile-H and fixed-H orders */
/* define conditions of structure extraction to the problem file */
#define EXTR_MASK 0 /*EXTR_TAUT_TREATMENT_CHARGES*/ /*(EXTR_HAS_FEATURE)*/ /*(EXTR_UNUSUAL_VALENCES | EXTR_HAS_METAL_ATOM)*/ /* 0 to disable */
#define EXTR_FLAGS 0 /*EXTR_TAUT_TREATMENT_CHARGES*/ /*(EXTR_HAS_FEATURE)*/ /*(EXTR_HAS_PROTON_PN)*/ /*(EXTR_UNUSUAL_VALENCES)*/ /*(EXTR_CANON_NE_EQUITABLE)*/ /*(EXTR_TEST_TAUT3_SALTS_DONE)*/ /*(EXTR_HAS_METAL_ATOM)*/ /* (EXTR_NON_TRIVIAL_STEREO)*/ /*(EXTR_METAL_WAS_DISCONNECTED)*/ /* (EXTR_REMOVE_PARITY_WARNING)*/ /*(EXTR_HAS_ATOM_WITH_DEFINED_PARITY) */
#define ENTITY_REFS_IN_XML_MESSAGES 1 /* 1=> replace ' " < > & in error/warning messages with xml entity references */
/* added tautomeric structures */
#define TAUT_TROPOLONE_7 1 /* 1=> tautomeric 7-member rings ON */
#define TAUT_TROPOLONE_5 1 /* 1=> taut. similar to tropolone, 5-member ring */
#define TAUT_4PYRIDINOL_RINGS 1 /* 1=> OH-C5H4N rings tautomerism */
#define TAUT_PYRAZOLE_RINGS 1 /* 1=> tautomerizm in pyrazole rings */
/* limitation on tautomerism detection: */
#define TAUT_IGNORE_EQL_ENDPOINTS 0 /* 0=> even though 2 endpoints belong to same t-group check
them to find more alt bonds (new)
1=> ignore and do not check (old mode) */
#define TAUT_RINGS_ATTACH_CHAIN 1 /* 1=> allow only chain attachments to tautomeric endpoints */
/* (except pyrazole, where is no tautomeric attachment) */
/* 0=> allow taut. attachments from same ring system. Default=1 */
#define FIND_RING_SYSTEMS 1 /* 1 => find and mark ring systems, blocks, cut-vertices */
/* Needed for 5- and 6-member ring tautomers and in other places */
#define FIND_RINS_SYSTEMS_DISTANCES 0 /* 1 => find ring system and atom distance from terminal */
#define USE_DISTANCES_FOR_RANKING 0 /* 1 => rank ring systems according to distances from terminal */
#define DISPLAY_RING_SYSTEMS 0 /* 1 => for debug only; displays: */
/* "block no"/"ring system no"/"cut-vertex (num. intersecting blocks-1)" */
/* instead of ranks */
/* consistency */
#if( bRELEASE_VERSION==1 && bOUTPUT_ONE_STRUCT_TIME==1)
#undef bOUTPUT_ONE_STRUCT_TIME
#define bOUTPUT_ONE_STRUCT_TIME 0
#endif
/* consistency: bRELEASE_VERSION==1 needs FIND_RING_SYSTEMS=1 */
#if( bRELEASE_VERSION==1 && FIND_RING_SYSTEMS!=1 )
#ifdef FIND_RING_SYSTEMS
#undef FIND_RING_SYSTEMS
#endif
#define FIND_RING_SYSTEMS 1
#endif
/* consistency: FIND_RINS_SYSTEMS_DISTANCES needs FIND_RING_SYSTEMS */
#if( FIND_RING_SYSTEMS != 1 )
#if( FIND_RINS_SYSTEMS_DISTANCES == 1 )
#undef FIND_RINS_SYSTEMS_DISTANCES
#define FIND_RINS_SYSTEMS_DISTANCES 0
#endif
#endif
/* consistency: USE_DISTANCES_FOR_RANKING and DISPLAY_RING_SYSTEMS need FIND_RINS_SYSTEMS_DISTANCES */
#if( FIND_RINS_SYSTEMS_DISTANCES != 1 )
#if( USE_DISTANCES_FOR_RANKING == 1 )
#undef USE_DISTANCES_FOR_RANKING
#define USE_DISTANCES_FOR_RANKING 0
#endif
#if( DISPLAY_RING_SYSTEMS == 1 )
#undef DISPLAY_RING_SYSTEMS
#define DISPLAY_RING_SYSTEMS 0
#endif
#endif
#if( FIND_RING_SYSTEMS==1 && (TAUT_TROPOLONE_7==1 || TAUT_TROPOLONE_5==1 || TAUT_4PYRIDINOL_RINGS==1 || TAUT_PYRAZOLE_RINGS) )
#define TAUT_OTHER 1
#else
#define TAUT_OTHER 0
#endif
#define APPLY_IMPLICIT_H_DOWN_RULE 0 /* 1=> if 3 non-H atoms around stereocenter are in same plane */
/* then add "down" hydrogen to obtain sterecenter oparity */
/* 0=> Implicit H stereo is unknown if all bonds to 3 non-H atoms */
/* are in XY plane */
#define ALLOW_TAUT_ATTACHMENTS_TO_STEREO_BONDS 1 /* 1=> consider bond in an alternating circuit stereogenic */
/* even though it has adjacent tautomeric atom(s) */
#define IGNORE_TGROUP_WITHOUT_H 1 /* ignore tautomeric groups containing charges only */
#if ( DISCONNECT_SALTS == 1 )
#define REMOVE_TGROUP_CHARGE 0 /* 0: do not remove charge information from tautomeric groups */
#else
#define REMOVE_TGROUP_CHARGE 1 /* 1: remove charge information from tautomeric groups */
#endif
#if ( REMOVE_TGROUP_CHARGE == 1 )
#define INCHI_T_NUM_MOVABLE 1
#else
#define INCHI_T_NUM_MOVABLE 2
#endif
/******************************************/
/* define canonicalization modes here */
/******************************************/
#define USE_AUX_RANKING 1 /* 1=> get auxiliary ranking to accelerate canonicalization of H layers */
#define USE_AUX_RANKING_ALL 1 /* 1=> include all vertices in CellGetMinNode() selection 0=> only vertices with highest ranks */
#define USE_ISO_SORT_KEY_HFIXED 0 /* 0=> normal mode: merge isotopic taut H to isotopic atom sorting key in
taut H-fixed canonicalization;
1=> add one more "string" iso_sort_Hfixed to the canonicalization */
/************************
questionable behavior
************************/
#define REL_RAC_STEREO_IGN_1_SC 0 /* 1=> drop from InChI sp3 stereo in components that have a single stereocenter */
/* 0=> old-old mode (all such sp3 stereo is in the Identifier) */
/* internal definitions; see also REQ_MODE_BASIC etc in ichi.h */
#define CMODE_CT 0x000001
#define CMODE_ISO 0x000002
#define CMODE_ISO_OUT 0x000004 /* obsolete ? */
#define CMODE_STEREO 0x000008
#define CMODE_ISO_STEREO 0x000010
#define CMODE_TAUT 0x000020
#define CMODE_NOEQ_STEREO 0x000040 /* 5-24-2002: do not use stereo equivalence to accelerate */
#define CMODE_REDNDNT_STEREO 0x000080 /* 6-11-2002: do not check for redundant stereo elements */
#define CMODE_NO_ALT_SBONDS 0x000100 /* 6-14-2002: do not assign stereo to alternating bonds */
/* new 10-10-2003 */
#define CMODE_RELATIVE_STEREO 0x000200 /* REL All Relative Stereo */
#define CMODE_RACEMIC_STEREO 0x000400 /* RAC All Racemic Stereo */
#define CMODE_SC_IGN_ALL_UU 0x000800 /* IAUSC Ignore stereocenters if All Undef/Unknown */
#define CMODE_SB_IGN_ALL_UU 0x001000 /* IAUSC Ignore stereobonds if All Undef/Unknown */
/* end of 10-10-2003 */
/* external definitions */
#define CANON_MODE_CT (CMODE_CT)
#define CANON_MODE_TAUT (CMODE_CT|CMODE_TAUT)
#define CANON_MODE_ISO (CMODE_CT|CMODE_ISO|CMODE_ISO_OUT)
#define CANON_MODE_STEREO (CMODE_CT|CMODE_STEREO)
#define CANON_MODE_ISO_STEREO (CMODE_CT|CMODE_ISO|CMODE_ISO_OUT|CMODE_ISO_STEREO)
#define CANON_MODE_MASK 0x00FF /* used to determine canonicalization mode */
/*************************************************
* from d_norm.c
*/
/* implemented definitions for CT_ATOMID */
#define CT_ATOMID_DONTINCLUDE 1
#define CT_ATOMID_IS_INITRANK 2
#define CT_ATOMID_IS_CURRANK 3
/***************************************
* canonicalization settings I
***************************************/
#define CANON_TAUTOMERS 1 /* 1=> process tautomers */
#define HYDROGENS_IN_INIT_RANKS 1 /* 1=> include num_H in initial ranking */
#define DOUBLE_BOND_NEIGH_LIST 0 /* 1 => include double bond neighbor in NeighList 2 times */
#define INCL_NON_6AROM 1 /* 1 => mark all arom. bonds; 0=>mark arom. bonds only in 6-member rings */
#define CT_SMALLEST /* minimal CT */
#define CT_NEIGH_SMALLER /* in CT, include neighbors with smaller ranks */
#define CT_ATOMID CT_ATOMID_IS_CURRANK /*CT_ATOMID_DONTINCLUDE */
#define CT_NEIGH_INCREASE /* in CT, neighbors ranks increase */
#define USE_SYMMETRY_TO_ACCELERATE 1 /*1 => for fast CT canonicalization, to avoid full enumeration */
/* dependent definitions due to settings */
#ifdef CT_SMALLEST
#define CT_GREATER_THAN >
#define CT_INITVALUE ~0
#define BEST_PARITY 1 /* odd */
#define WORSE_PARITY 2
#else
#define CT_GREATER_THAN <
#define CT_INITVALUE 0
#define BEST_PARITY 2 /* even */
#define WORSE_PARITY 1
#endif
#ifdef CT_NEIGH_SMALLER
#define CT_NEIGH_SMALLER_THAN <
#else
#define CT_NEIGH_SMALLER_THAN >
#endif
/* verify corectness of dependent settings */
#if !defined( CT_ATOMID )
#error You have to #define CT_ATOMID
#else
#if( defined( CT_ATOMID ) && CT_ATOMID==CT_ATOMID_DONTINCLUDE )
#error CT_DELIMITER should be #defined if CT_ATOMID is not included
#endif
#endif
/***************************************
* canonicalization settings II
***************************************/
/* from extr_ct.h */
#define ALL_ALT_AS_AROMATIC 1 /* 1 => all altrnate bonds (even in cyclooctateraene) treat as aromatic */
/* and set DOUBLE_BOND_NEIGH_LIST = 0 */
#define ANY_ATOM_IN_ALT_CYCLE 1 /* 1=> accept any atom in alternating bond circuit, 0=>only some */
#define EXCL_ALL_AROM_BOND_PARITY 0 /* 1 => any arom atom cannot belong to stereo bond. */
/* This has presedence over ADD_6MEMB_AROM_BOND_PARITY=1 */
/* 0 => include arom bonds parities according to */
/* ADD_6MEMB_AROM_BOND_PARITY definition */
#if ( EXCL_ALL_AROM_BOND_PARITY == 0 )
#define ADD_6MEMB_AROM_BOND_PARITY 1 /* 1 => all arom bonds are stereo bonds */
/* 0 => only those arom bonds which do not belong to */
/* 6-member arom rings are stereo bonds */
#else
#define ADD_6MEMB_AROM_BOND_PARITY 0 /* 0 => standard; 1 => meaningless: ignore parities of non-6-member ring alt. bonds */
#endif
#define CML_NUM_AT_IN_ATREF4 4
#define MAX_NUM_STEREO_BONDS 3
#define MAX_NUM_STEREO_BOND_NEIGH 3
#define MIN_NUM_STEREO_BOND_NEIGH 2
#define MAX_NUM_STEREO_ATOM_NEIGH 4
#define STEREO_AT_MARK 8 /* > MAX_NUM_STEREO_BONDS */
#if( ONLY_DOUBLE_BOND_STEREO == 1 ) /* { */
#ifdef ALLOW_TAUT_ATTACHMENTS_TO_STEREO_BONDS
#undef ALLOW_TAUT_ATTACHMENTS_TO_STEREO_BONDS
#define ALLOW_TAUT_ATTACHMENTS_TO_STEREO_BONDS 0
#endif
#ifdef EXCL_ALL_AROM_BOND_PARITY
#undef EXCL_ALL_AROM_BOND_PARITY
#define EXCL_ALL_AROM_BOND_PARITY 1
#endif
#ifdef ADD_6MEMB_AROM_BOND_PARITY
#undef ADD_6MEMB_AROM_BOND_PARITY
#define ADD_6MEMB_AROM_BOND_PARITY 0
#endif
#endif /* } ONLY_DOUBLE_BOND_STEREO */
/* dependent definitions due to settings */
#if( ALL_ALT_AS_AROMATIC == 1 && DOUBLE_BOND_NEIGH_LIST != 0 )
#undef DOUBLE_BOND_NEIGH_LIST
#define DOUBLE_BOND_NEIGH_LIST 0
#endif
/*************************************
* Drawing
*/
#define DRAW_AROM_TAUT 1 /* 1=> draw distinct aromatic & tautomer bonds, 0=> don't */
/******************************************************/
/* C O M M O N D E F I N I T I O N S */
/******************************************************/
/* input bTautFlags flags */
#define TG_FLAG_TEST_TAUT__ATOMS 0x00000001 /* find regular tautomerism */
#define TG_FLAG_DISCONNECT_SALTS 0x00000002 /* DISCONNECT_SALTS disconnect */
#define TG_FLAG_TEST_TAUT__SALTS 0x00000004 /* DISCONNECT_SALTS if possible find long-range H/(-) taut. on =C-OH, >C=O */
#define TG_FLAG_MOVE_POS_CHARGES 0x00000008 /* MOVE_CHARGES allow long-range movement of N(+), P(+) charges */
#define TG_FLAG_TEST_TAUT2_SALTS 0x00000010 /* TEST_REMOVE_S_ATOMS multi-attachement long-range H/(-) taut. on =C-OH, >C=O */
#define TG_FLAG_ALLOW_NO_NEGTV_O 0x00000020 /* CHARGED_SALTS_ONLY=0 (debug) find long-range H-only tautomerism on =C-OH, >C=O */
#define TG_FLAG_MERGE_TAUT_SALTS 0x00000040 /* DISCONNECT_SALTS merge all "salt"-t-groups and other =C-OH into one t-group */
#define TG_FLAG_ALL_TAUTOMERIC (TG_FLAG_TEST_TAUT__ATOMS| \
TG_FLAG_TEST_TAUT__SALTS| \
TG_FLAG_TEST_TAUT2_SALTS| \
TG_FLAG_MERGE_TAUT_SALTS)
#define TG_FLAG_DISCONNECT_COORD 0x00000080 /* find "coord. centers" and disconnect them */
#define TG_FLAG_RECONNECT_COORD 0x00000100 /* reconnect disconnected "coord. centers" */
#define TG_FLAG_CHECK_VALENCE_COORD 0x00000200 /* do not disconnect "coord. centers" with usual valence */
#define TG_FLAG_MOVE_HPLUS2NEUTR 0x00000400 /* move protons to neutralize */
#define TG_FLAG_VARIABLE_PROTONS 0x00000800 /* add/remove protons to neutralize */
#define TG_FLAG_HARD_ADD_REM_PROTONS 0x00001000 /* add/remove protons to neutralize in hard way */
#define TG_FLAG_POINTED_EDGE_STEREO 0x00002000 /* only pointed edge of stereo bond defines stereo */
#if( FIX_ADJ_RAD == 1 )
#define TG_FLAG_FIX_ADJ_RADICALS 0x00004000 /* remove adjacent radical-doubletes, fix valence */
#endif
#define TG_FLAG_PHOSPHINE_STEREO 0x00008000 /* add phosphine sp3 stereo */
#define TG_FLAG_ARSINE_STEREO 0x00010000 /* add arsine sp3 stereo */
#define TG_FLAG_H_ALREADY_REMOVED 0x00020000 /* processing structure restored from InChI */
#define TG_FLAG_FIX_SP3_BUG 0x00040000 /* fix sp3 stereo bug: overlapping 2D stereo bond & coordinate scaling */
/* output bTautFlags flags */
#define TG_FLAG_MOVE_HPLUS2NEUTR_DONE 0x00000001 /* protons have been moved to neutralize */
#define TG_FLAG_TEST_TAUT__ATOMS_DONE 0x00000002
#define TG_FLAG_DISCONNECT_SALTS_DONE 0x00000004
#define TG_FLAG_TEST_TAUT__SALTS_DONE 0x00000008 /* multiple H tautomerism */
#define TG_FLAG_MOVE_POS_CHARGES_DONE 0x00000010
#define TG_FLAG_TEST_TAUT2_SALTS_DONE 0x00000020 /* merged t-groups */
#define TG_FLAG_ALLOW_NO_NEGTV_O_DONE 0x00000040
#define TG_FLAG_MERGE_TAUT_SALTS_DONE 0x00000080 /* added non-taut O to taut groups */
#define TG_FLAG_ALL_SALT_DONE (TG_FLAG_TEST_TAUT__SALTS_DONE | \
TG_FLAG_TEST_TAUT2_SALTS_DONE | \
TG_FLAG_MERGE_TAUT_SALTS_DONE )
#define TG_FLAG_DISCONNECT_COORD_DONE 0x00000100 /* found and disconnected "coord. centers" */
#define TG_FLAG_CHECK_VALENCE_COORD_DONE 0x00000200 /* did not disconnect "coord. centers" with usual valence */
#define TG_FLAG_MOVE_CHARGE_COORD_DONE 0x00000400 /* changed charge of a disconnected ligand to fit its valence */
#define TG_FLAG_FIX_ODD_THINGS_DONE 0x00000800 /* fixed drawing ambiguities in fix_odd_things */
#define TG_FLAG_TEST_TAUT3_SALTS_DONE 0x00001000 /* merged t-groups + non-O taut atoms */
#define TG_FLAG_FOUND_SALT_CHARGES_DONE 0x00002000 /* not assigned: preprocessing detected possibility of salt-type tautomerism */
#define TG_FLAG_FOUND_ISOTOPIC_H_DONE 0x00004000 /* preprocessing detected isotopic H on "good" heteroatoms or isotopic H(+) */
#define TG_FLAG_FOUND_ISOTOPIC_ATOM_DONE 0x00008000 /* preprocessing detected isotopic H on "good" heteroatoms or isotopic H(+) */
#if( FIX_ADJ_RAD == 1 )
#define TG_FLAG_FIX_ADJ_RADICALS_DONE 0x00010000
#endif
#if( READ_INCHI_STRING == 1 )
#define READ_INCHI_OUTPUT_INCHI 0x00000001
#define READ_INCHI_SPLIT_OUTPUT 0x00000002
#define READ_INCHI_KEEP_BALANCE_P 0x00000004
#define READ_INCHI_TO_STRUCTURE 0x00000008
#endif
#ifdef _WIN32
#define INCHI_OPTION_PREFX '/'
#define INCHI_PATH_DELIM '\\'
#else
#define INCHI_OPTION_PREFX '-'
#define INCHI_PATH_DELIM '/'
#endif
#define INCHI_ALT_OPT_PREFIX '-'
#define INCHI_ACD_LABS_PREFIX '-'
#ifdef INCHI_LIBRARY
typedef struct tagOutputString {
char *pStr;
int nAllocatedLength;
int nUsedLength;
int nPtr;
} INCHI_OUTPUT;
#define INCHI_FILE INCHI_OUTPUT
#else
#define INCHI_FILE FILE
#endif
/* memory leaks tracking */
#define INCHI_HEAPCHK /* default: no explicit heap checking during the execution */
#if( TRACE_MEMORY_LEAKS == 1 )
#ifdef _DEBUG
#define inchi_malloc(s) _malloc_dbg(s, _NORMAL_BLOCK, __FILE__, __LINE__)
#define inchi_calloc(c, s) _calloc_dbg(c, s, _NORMAL_BLOCK, __FILE__, __LINE__)
#define inchi_free(p) _free_dbg(p, _NORMAL_BLOCK)
#ifdef INCHI_MAIN
/* INChI_MAIN specific */
#define e_inchi_malloc(a) inchi_malloc(a)
#define e_inchi_calloc(a,b) inchi_calloc(a,b)
#define e_inchi_free(a) inchi_free(a)
#endif
/*#define _CRTDBG_MAP_ALLOC*/ /* standard VC++ tool -- does not work with inchi_malloc(), etc */
#include <crtdbg.h>
/* to enable heap checking: #define CHECK_WIN32_VC_HEAP above #include "mode.h" in each source file or here */
#ifdef CHECK_WIN32_VC_HEAP
/* -- Confirms the integrity of the memory blocks allocated in the debug heap -- */
#undef INCHI_HEAPCHK
#define INCHI_HEAPCHK \
do { \
int tmp = _crtDbgFlag; \
_crtDbgFlag |= _CRTDBG_ALLOC_MEM_DF; \
_ASSERT( _CrtCheckMemory( ) ); \
_crtDbgFlag = tmp; \
} while(0);
/* -- less thorough than _CrtCheckMemory() check: check minimal consistency of the heap -- */
/*
#include <malloc.h>
#define INCHI_HEAPCHK \
do {\
int heapstatus = _heapchk(); \
_ASSERT( heapstatus != _HEAPBADBEGIN && heapstatus != _HEAPBADNODE && heapstatus != _HEAPBADPTR); \
} while(0);
*/
#endif
#else
#undef TRACE_MEMORY_LEAKS
#define TRACE_MEMORY_LEAKS 0
#endif /* _DEBUG */
#endif /* TRACE_MEMORY_LEAKS */
#ifdef INCHI_MAIN
/* INChI_MAIN specific */
#ifndef inchi_malloc
#define inchi_malloc e_inchi_malloc
#endif
#ifndef inchi_calloc
#define inchi_calloc e_inchi_calloc
#endif
#ifndef inchi_free
#define inchi_free e_inchi_free
#endif
#ifndef e_inchi_malloc
#define e_inchi_malloc malloc
#endif
#ifndef e_inchi_calloc
#define e_inchi_calloc calloc
#endif
#ifndef e_inchi_free
#define e_inchi_free(X) do{ if(X) free(X); }while(0)
#endif
#else /* not INCHI_MAIN */
#ifndef inchi_malloc
#define inchi_malloc malloc
#endif
#ifndef inchi_calloc
#define inchi_calloc calloc
#endif
#ifndef inchi_free
#define inchi_free(X) do{ if(X) free(X); }while(0)
#endif
#endif /* INCHI_MAIN */
/* allocation/deallocation */
#define USE_ALLOCA 0
#if( USE_ALLOCA == 1 )
#define qmalloc(X) _alloca(X)
#define qfree(X) do{(X)=NULL;}while(0)
#else
#define qmalloc(X) inchi_malloc(X)
#define qfree(X) do{if(X){inchi_free(X);(X)=NULL;}}while(0)
#endif
#if( defined(_MSC_VER) && _MSC_VER >= 800 )
#define fast_alloc(X) _alloca(X)
#define fast_free(X)
#else
#define fast_alloc(X) inchi_malloc(X)
#define fast_free(X) inchi_free(X)
#endif
#define qzfree(X) do{if(X){inchi_free(X);(X)=NULL;}}while(0)
/* rellocation */
#define MYREALLOC2(PTRTYPE1, PTRTYPE2, PTR1, PTR2, LEN1, LEN2, ERR) \
do { \
if( (LEN1) <= (LEN2) ) {\
PTRTYPE1 * newPTR1 = (PTRTYPE1 *)inchi_calloc( (LEN2)+1, sizeof(PTRTYPE1) );\
PTRTYPE2 * newPTR2 = (PTRTYPE2 *)inchi_calloc( (LEN2)+1, sizeof(PTRTYPE2) );\
if ( newPTR1 && newPTR2 ) { \
if ( (PTR1) && (LEN1) > 0 ) \
(memcpy) ( newPTR1, (PTR1), (LEN1) * sizeof(PTRTYPE1) ); \
if ( (PTR2) && (LEN1) > 0 ) \
(memcpy) ( newPTR2, (PTR2), (LEN1) * sizeof(PTRTYPE2) ); \
if ( PTR1 ) \
inchi_free(PTR1); \
if ( PTR2 ) \
inchi_free(PTR2); \
(PTR1) = newPTR1; \
(PTR2) = newPTR2; \
(LEN1) = (LEN2); \
(ERR) = 0; \
} else { \
(ERR) = 1; \
} \
} else { (ERR) = 0; } \
} while(0)
#ifndef INCHI_ALL_CPP
#ifdef __cplusplus
}
#endif
#endif
#endif /* __MODE_H__ */
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