/* * International Chemical Identifier (InChI) * Version 1 * Software version 1.04 * September 9, 2011 * * The InChI library and programs are free software developed under the * auspices of the International Union of Pure and Applied Chemistry (IUPAC). * Originally developed at NIST. Modifications and additions by IUPAC * and the InChI Trust. * * IUPAC/InChI-Trust Licence No.1.0 for the * International Chemical Identifier (InChI) Software version 1.04 * Copyright (C) IUPAC and InChI Trust Limited * * This library is free software; you can redistribute it and/or modify it * under the terms of the IUPAC/InChI Trust InChI Licence No.1.0, * or any later version. * * Please note that this library is distributed WITHOUT ANY WARRANTIES * whatsoever, whether expressed or implied. See the IUPAC/InChI Trust * Licence for the International Chemical Identifier (InChI) Software * version 1.04, October 2011 ("IUPAC/InChI-Trust InChI Licence No.1.0") * for more details. * * You should have received a copy of the IUPAC/InChI Trust InChI * Licence No. 1.0 with this library; if not, please write to: * * The InChI Trust * c/o FIZ CHEMIE Berlin * * Franklinstrasse 11 * 10587 Berlin * GERMANY * * or email to: ulrich@inchi-trust.org. * */ #ifndef __MODE_H__ #define __MODE_H__ #include /*******************/ /* */ /* BUILD TARGETS */ /* */ /*******************/ /* Valid targets are: TARGET_EXE_STANDALONE Stand-alone executable inchi-1[.exe] TARGET_API_LIB Library (libinchi) for using InChI API described in inchi_api.h TARGET_EXE_USING_API Executable (INCHI_MAIN) which uses API library (e.g., libinchi.dll) TARGET_LIB_FOR_WINCHI library for wInChI Select and uncomment one from the list below. */ /* #define TARGET_EXE_STANDALONE 1 */ #define TARGET_API_LIB /* #define TARGET_EXE_USING_API */ /* #define TARGET_LIB_FOR_WINCHI 1 */ /****************************/ /* */ /* BUILD OPTIONS/FEATURES */ /* */ /****************************/ /* Possible options are: BUILD_LINK_AS_DLL Link library as a Win32 DLL or to eliminate stricmp duplication (use with TARGET_API_LIB or TARGET_EXE_USING_API) BUILD_WITH_ENG_OPTIONS Expose engineering options BUILD_WITH_AMI Turns on AMI (Allow Multiple Inputs) mode for standalone executable Select and uncomment whichever are necessary from the list below. */ /* #define BUILD_LINK_AS_DLL */ /* #define BUILD_WITH_ENG_OPTIONS 1 */ #ifndef BUILD_WITH_AMI /* this allows BUILD_WITH_AMI be #defined in a makefile */ /* #define BUILD_WITH_AMI 1 */ #endif /* NB: AMI mode is only for stand-alone executable */ #ifndef TARGET_EXE_STANDALONE #ifdef BUILD_WITH_AMI #undef BUILD_WITH_AMI #endif #endif /* CML input is not supported started from v. 1.04 */ /* set ADD_CMLPPP to zero to override possble makefile define */ #define ADD_CMLPP 0 #if 0 /* obsolete */ #ifndef ADD_CMLPP /* this allows ADD_CMLPP be #defined in a makefile */ #define ADD_CMLPP 1 #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 #endif /*****************************/ /* */ /* COMPILE OPTIONS/FEATURES */ /* */ /*****************************/ /* Possible options are: COMPILE_ANSI_ONLY Unconditionally force ANSI-89 C, no Win32 specific code COMPILE_ADD_NON_ANSI_FUNCTIONS Use with COMPILE_ANSI_ONLY to add stricmp(), etc., see util.c COMPILE_ALL_CPP allow C++ compilation/linkage of functions prototyped in .h files MS VC compiler pragmas Select and uncomment whichever are necessary from the list below. */ /* #define COMPILE_ANSI_ONLY */ #if ( !defined(_MSC_VER) || defined(TARGET_API_LIB)) /* non-Microsoft GNU C, BCC, etc. compilers */ #ifndef COMPILE_ANSI_ONLY #define COMPILE_ANSI_ONLY #endif #endif #ifdef COMPILE_ANSI_ONLY /*#define COMPILE_ADD_NON_ANSI_FUNCTIONS */ #endif /* #define COMPILE_ALL_CPP */ #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 C4267: '=' : conversion from 'size_t' to 'int', 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 4244 4267 ) #endif /* TARGET_ID_STRING */ #define TARGET_ID_STRING ", Software version 1.04 (API Library) Build of September 9, 2011" #ifndef COMPILE_ALL_CPP #ifdef __cplusplus extern "C" { #endif #endif /*********************/ /* */ /* INCHI ALGORITHM */ /* */ /*********************/ #define INCHI_VERSION "1" #if 0 /* obsolete */ /*#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 */ #endif #define INCHI_NAME "InChI" #if 0 /* obsolete */ #define INCHI_REC_NAME "ReChI" #endif #define INCHI_NAM_VER_DELIM "=" #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 '-' #define bRELEASE_VERSION 1 /* 1=> release version; comment out to disable */ #ifndef bRELEASE_VERSION #define bRELEASE_VERSION 0 /* 0=> debug version */ #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 /* BUG FIXES */ /**************************/ /* 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 */ /*******************************/ /* bug fixes in post-v1.00 */ /*******************************/ #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 /*******************************/ /* bug fixes in post-v1.02b */ /*******************************/ #define FIX_ISO_FIXEDH_BUG 1 /* (2007-09-24) 1=> Fix bug: missing fixed-H iso segment in case of single removed D(+) */ #define FIX_ISO_FIXEDH_BUG_READ 0 /* (2007-09-24) 1=> Accommodate this InChI bug in reading InChI */ #define FIX_DALKE_BUGS 1 #define FIX_TRANSPOSITION_CHARGE_BUG 1 /* (2008-01-02) fix bug that leads to missed charge in some cases when /o is present */ #define FIX_I2I_STEREOCONVERSION_BUG 1 /* (2008-03-06) 1=> Fix bug of i2i conversion SAbs-->(SRel||Srac) */ #define FIX_I2I_STEREOCONVERSION_BUG2 1 /* (2008-04-02) 1=> Fix bug of i2i conversion (missed empty /t) */ #define FIX_I2I_STEREOCONVERSION_BUG3 1 /* (2008-04-10) 1=> Fix bug of i2i conversion */ /* (missed repeating /s in FI after F for multi-component case) */ #define FIX_TERM_H_CHRG_BUG 1 /* (2008-06-06) IPl) */ /* fix bug: in some cases (dependent on ordering numbers), moving a charge from terminal H to heavy atom resulted in neutralizing H but not adjusting charge of heavy atom */ #define FIX_AROM_RADICAL 1 /* (2011-05-09) 1=> Fix bug which leads for different InChI */ /* on atomic permitations for systems containing radical at */ /* atom in aromatic ring */ #if ( !defined(TARGET_API_LIB) && !defined(TARGET_EXE_USING_API) ) #define I2S_MODIFY_OUTPUT 1 /* 1=> Allow various InChI2InChI output types from cInChI */ #else #define I2S_MODIFY_OUTPUT 0 /* 0=> Always */ #endif #define FIX_NP_MINUS_BUG 1 /* 2010-03-11 DCh */ /**************************/ /* additions to v1.00 */ /**************************/ #define FIX_ADJ_RAD 0 #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 TARGET_LIB_FOR_WINCHI #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 version 1 features */ #define KETO_ENOL_TAUT 1 /* include keto-enol tautomerism */ #define TAUT_15_NON_RING 1 /* 1,5 tautomerism with endpoints not in ring */ /* v.1.04 : still experimental but may be exposed (set to 1) */ #define UNDERIVATIZE 0 /* split to possible underivatized fragments */ #define RING2CHAIN 0 /* open rings R-C(-OH)-O-R => R-C(=O) OH-R */ /* 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 1 /* 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) */ /* 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 */ /* 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 1 /* 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 */ #define TG_FLAG_KETO_ENOL_TAUT 0x00080000 /* turn on keto-enol tautomerism detection */ #define TG_FLAG_1_5_TAUT 0x00100000 /* turn on 1,5 tautomerism detection */ /*^^^ FB2 */ #define TG_FLAG_FIX_ISO_FIXEDH_BUG 0x00200000 /* fix bug found after v.102b (isotopic H representation) */ #define TG_FLAG_FIX_TERM_H_CHRG_BUG 0x00400000 /* fix bug found after v.102b (moving H charge in 'remove_terminal_HDT') */ /* 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 /*********/ /* */ /* I/O */ /* */ /*********/ typedef struct tagOutputString { char *pStr; int nAllocatedLength; int nUsedLength; int nPtr; } INCHI_OUTPUT; typedef struct tagOutputStream { /* output is directed either to resizable string buffer: */ INCHI_OUTPUT s; /* or to the plain file: */ FILE* f; int type; } INCHI_IOSTREAM; /* INCHI_IOSTREAM.type values */ #define INCHI_IOSTREAM_NONE 0 #define INCHI_IOSTREAM_STRING 1 #define INCHI_IOSTREAM_FILE 2 /***********/ /* */ /* DEBUG */ /* */ /***********/ #if ( defined(_WIN32) && defined(_DEBUG) && defined(_MSC_VER) /*&& !defined(COMPILE_ANSI_ONLY)*/ ) /* debug: memory leaks tracking */ #ifndef TARGET_LIB_FOR_WINCHI #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 TARGET_LIB_FOR_WINCHI */ #endif #else /* not MSC and not Debug */ #define TRACE_MEMORY_LEAKS 0 /* 0: do not change */ #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 TARGET_EXE_USING_API /* 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 /* 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 #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 */ /***********/ /* */ /* ALLOC */ /* */ /***********/ #ifdef TARGET_EXE_USING_API /* 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 TARGET_EXE_USING_API */ #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 /* TARGET_EXE_USING_API */ /* 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 COMPILE_ALL_CPP #ifdef __cplusplus } #endif #endif #endif /* __MODE_H__ */