Index: wims/src/Misc/checkmol/checkmolc.c =================================================================== --- wims.orig/src/Misc/checkmol/checkmolc.c +++ wims/src/Misc/checkmol/checkmolc.c @@ -583,7 +583,7 @@ Inc., 59 Temple Place - Suite 330, Bosto #define fg_alpha_hydroxyacid 204 typedef enum - { false = 0, true } boolean; + { isfalse = 0, istrue } boolean; typedef char str2[3]; @@ -705,7 +705,7 @@ typedef struct p_3d typedef int chirpath_type[4]; /* new in v0.3f */ #ifdef MAKE_SHARED_LIBRARY -static boolean yet_initialized = false; +static boolean yet_initialized = isfalse; #endif typedef struct connval_rec @@ -836,7 +836,7 @@ file_exists (const char *fileName) { struct stat filestat; - return stat (fileName, &filestat) == 0 ? true : false; + return stat (fileName, &filestat) == 0 ? istrue : isfalse; } static void lblank (int cols, char *nstr) @@ -933,38 +933,38 @@ static void init_globals () { /*int i;*/ - opt_verbose = false; - opt_debug = false; - opt_exact = false; - opt_stdin = false; - opt_text = false; - opt_code = false; - opt_bin = false; - opt_bitstring = false; - opt_molout = false; - opt_molstat = false; - opt_molstat_X = false; - opt_xmdlout = false; - opt_strict = false; /* new in v0.2f */ - opt_metalrings = false; /* new in v0.3 */ - opt_geom = false; /* new in v0.3d */ - opt_chiral = false; /* new in v0.3f */ - opt_fp = false; /* new in v0.3m */ - opt_iso = false; /* new in v0.3x */ - opt_chg = false; /* new in v0.3x */ - opt_rad = false; /* new in v0.3x */ - /*cm_mdlmolfile := false; */ - found_arominfo = false; - found_querymol = false; - ndl_querymol = false; + opt_verbose = isfalse; + opt_debug = isfalse; + opt_exact = isfalse; + opt_stdin = isfalse; + opt_text = isfalse; + opt_code = isfalse; + opt_bin = isfalse; + opt_bitstring = isfalse; + opt_molout = isfalse; + opt_molstat = isfalse; + opt_molstat_X = isfalse; + opt_xmdlout = isfalse; + opt_strict = isfalse; /* new in v0.2f */ + opt_metalrings = isfalse; /* new in v0.3 */ + opt_geom = isfalse; /* new in v0.3d */ + opt_chiral = isfalse; /* new in v0.3f */ + opt_fp = isfalse; /* new in v0.3m */ + opt_iso = isfalse; /* new in v0.3x */ + opt_chg = isfalse; /* new in v0.3x */ + opt_rad = isfalse; /* new in v0.3x */ + /*cm_mdlmolfile := isfalse; */ + found_arominfo = isfalse; + found_querymol = isfalse; + ndl_querymol = isfalse; opt_rs = rs_sar; /* v0.3i */ /*ringsearch_mode := rs_sar; */ - rfile_is_open = false;/* new in v0.2g */ - ez_search = false; /* new in v0.3d */ - rs_search = false; /* new in v0.3f */ - ez_flag = false; /* new in v0.3f */ - chir_flag = false; /* new in v0.3f */ - rs_strict = false; /* new in v0.3j */ + rfile_is_open = isfalse;/* new in v0.2g */ + ez_search = isfalse; /* new in v0.3d */ + rs_search = isfalse; /* new in v0.3f */ + ez_flag = isfalse; /* new in v0.3f */ + chir_flag = isfalse; /* new in v0.3f */ + rs_strict = isfalse; /* new in v0.3j */ n_Ctot = 0; n_Otot = 0; n_Ntot = 0; /* new in v0.3g */ @@ -972,7 +972,7 @@ static void init_globals () ndl_n_Otot = 0; ndl_n_Ntot = 0; /* new in v0.3g */ //for (i = 0; i < max_fg; i++) - // fg[i] = false; + // fg[i] = isfalse; memset (fg, 0, sizeof (fglist)); /*try */ molbuf = safe_malloc (sizeof (molbuftype)); @@ -983,16 +983,16 @@ static void init_globals () halt(4); end; end; */ - ether_generic = false; /* v0.3j */ - amine_generic = false; /* v0.3j */ - hydroxy_generic = false;/* v0.3j */ + ether_generic = isfalse; /* v0.3j */ + amine_generic = isfalse; /* v0.3j */ + hydroxy_generic = isfalse;/* v0.3j */ fpformat = fpf_decimal; /* v0.3m */ fpindex = 0; /* v0.3m */ - fp_exacthit = false; /* v0.3m */ - fp_exactblock = false; /* v0.3m */ + fp_exacthit = isfalse; /* v0.3m */ + fp_exactblock = isfalse; /* v0.3m */ tmfcode = 0; /* v0.3m */ - tmfmismatch = false; /* v0.3m */ - auto_ssr = false; /* v0.3n */ + tmfmismatch = isfalse; /* v0.3m */ + auto_ssr = isfalse; /* v0.3n */ recursion_depth = 0; } @@ -1096,7 +1096,7 @@ static void clear_atom_tags () if (n_atoms > 0) { FORLIM = n_atoms; for (i = 0; i < FORLIM; i++) - atom[i].tag = false; + atom[i].tag = isfalse; } } @@ -1108,7 +1108,7 @@ static void set_atom_tags () if (n_atoms > 0){ FORLIM = n_atoms; for (i = 0; i < FORLIM; i++) - atom[i].tag = true; + atom[i].tag = istrue; } } #endif @@ -1169,7 +1169,7 @@ static void clear_ndl_atom_tags () if (ndl_n_atoms > 0){ for (i = 0; i < ndl_n_atoms; i++) - ndl_atom[i].tag = false; + ndl_atom[i].tag = isfalse; } } @@ -1179,7 +1179,7 @@ static void set_ndl_atom_tags () if (ndl_n_atoms > 0){ for (i = 0; i < ndl_n_atoms; i++) - ndl_atom[i].tag = true; + ndl_atom[i].tag = istrue; } } @@ -1218,10 +1218,10 @@ var (* just a si direct_dist : double; res : boolean; begin - res := false; + res := isfalse; total_dist := dist3d(p1,p2) + dist3d(p2,p3) + dist3d(p3,p4); direct_dist := dist3d(p1,p4); - if (direct_dist < 0.78 * total_dist) then res := true; (* cutoff value of 0.78 was + if (direct_dist < 0.78 * total_dist) then res := istrue; (* cutoff value of 0.78 was is_cis := res; (* experimentally determined end; */ @@ -1393,11 +1393,11 @@ static boolean is_cis (p_3d p1, p_3d p2, { /* new in v0.3h, uses the dihedral angle */ double phi; - boolean res = false; + boolean res = isfalse; phi = torsion (p1, p2, p3, p4); if (fabs (phi) < M_PI / 2) - res = true; + res = istrue; return res; } @@ -1545,7 +1545,7 @@ static void parse_args() { int l; *tmpstr = '\0'; - opt_none = true; + opt_none = istrue; if (progmode == pmCheckMol) { for (p = 1; p < P_argc; p++) { strcpy(parstr, P_argv[p]); @@ -1570,50 +1570,50 @@ static void parse_args() { show_usage(); _Escape(1); } - opt_none = false; + opt_none = isfalse; if (strpos2(tmpstr, "M", 1) > 0) - opt_metalrings = true; + opt_metalrings = istrue; if (strpos2(tmpstr, "v", 1) > 0) - opt_verbose = true; + opt_verbose = istrue; /* p2c: checkmol.pas, line 1261: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug if (strpos2(tmpstr, "D", 1) > 0) - opt_debug = true; + opt_debug = istrue; $ENDIF*/ if (strpos2(tmpstr, "e", 1) > 0) - opt_text = true; + opt_text = istrue; else { if (strpos2(tmpstr, "d", 1) > 0) - opt_text_de = true; + opt_text_de = istrue; else { if (strpos2(tmpstr, "c", 1) > 0) - opt_code = true; + opt_code = istrue; else { if (strpos2(tmpstr, "b", 1) > 0) - opt_bin = true; + opt_bin = istrue; else { if (strpos2(tmpstr, "s", 1) > 0) - opt_bitstring = true; + opt_bitstring = istrue; } } } if (strpos2(tmpstr, "x", 1) > 0) - opt_molstat = true; + opt_molstat = istrue; if (strpos2(tmpstr, "r", 1) > 0) opt_rs = rs_ssr; if (strpos2(tmpstr, "X", 1) > 0) { - opt_molstat = true; - opt_molstat_X = true; + opt_molstat = istrue; + opt_molstat_X = istrue; } if (strpos2(tmpstr, "m", 1) > 0) { - opt_text = false; - opt_text_de = false; - opt_bin = false; - opt_bitstring = false; - opt_code = false; - opt_molstat = false; - opt_xmdlout = true; + opt_text = isfalse; + opt_text_de = isfalse; + opt_bin = isfalse; + opt_bitstring = isfalse; + opt_code = isfalse; + opt_molstat = isfalse; + opt_xmdlout = istrue; } } strcpy(molfilename, tmpstr); @@ -1624,17 +1624,17 @@ static void parse_args() { show_usage(); _Escape(1); } - opt_stdin = true; + opt_stdin = istrue; } else { - opt_stdin = false; + opt_stdin = isfalse; strcpy(molfilename, parstr); } } } - if (opt_text == false && opt_text_de == false && opt_code == false && - opt_bin == false && opt_bitstring == false && opt_molstat == false && - opt_molstat_X == false && opt_xmdlout == false) - opt_none = true; + if (opt_text == isfalse && opt_text_de == isfalse && opt_code == isfalse && + opt_bin == isfalse && opt_bitstring == isfalse && opt_molstat == isfalse && + opt_molstat_X == isfalse && opt_xmdlout == isfalse) + opt_none = istrue; } if (progmode == pmMatchMol) { *ndl_molfilename = '\0'; @@ -1644,33 +1644,33 @@ static void parse_args() { if (p == 1) { if (strpos2(parstr, "-", 1) == 1) { if (strpos2(parstr, "v", 1) > 1) - opt_verbose = true; + opt_verbose = istrue; /* p2c: checkmol.pas, line 1329: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug if (strpos2(parstr, "D", 1) > 1) - opt_debug = true; + opt_debug = istrue; $ENDIF*/ if (strpos2(parstr, "x", 1) > 1) - opt_exact = true; + opt_exact = istrue; if (strpos2(parstr, "s", 1) > 1) /* new in v0.2f */ - opt_strict = true; + opt_strict = istrue; if (strpos2(parstr, "m", 1) > 1) - opt_molout = true; + opt_molout = istrue; if (strpos2(parstr, "r", 1) > 1) opt_rs = rs_ssr; if (strpos2(parstr, "M", 1) > 0) /* new in v0.3 */ - opt_metalrings = true; + opt_metalrings = istrue; if (strpos2(parstr, "g", 1) > 0) /* new in v0.3d */ - opt_geom = true; + opt_geom = istrue; if (strpos2(parstr, "G", 1) > 0) /* new in v0.3f */ - opt_chiral = true; + opt_chiral = istrue; if (strpos2(parstr, "f", 1) > 0) { /* new in v0.3m */ - opt_fp = true; + opt_fp = istrue; fpformat = fpf_boolean; } if (strpos2(parstr, "F", 1) > 0) { /* new in v0.3m */ - opt_fp = true; + opt_fp = istrue; fpformat = fpf_decimal; } if (strpos2(parstr, "h", 1) > 1) { @@ -1688,19 +1688,19 @@ static void parse_args() { if (strcmp(parstr, "-")) strcpy(molfilename, parstr); else - opt_stdin = true; + opt_stdin = istrue; } } if (opt_geom) /* v0.3d */ - ez_search = true; + ez_search = istrue; if (opt_chiral) /* v0.3f */ - rs_search = true; + rs_search = istrue; if (opt_chiral && opt_strict && (opt_exact || opt_fp)) /* new in v0.3j, v0.3m */ - rs_strict = true; + rs_strict = istrue; if (opt_fp) { /* v0.3m */ - opt_molout = false; - opt_exact = false; + opt_molout = isfalse; + opt_exact = isfalse; } } /* progmode = pmMatchMol */ ringsearch_mode = opt_rs; /* v0.3i */ @@ -1715,7 +1715,7 @@ static void parse_args (int argc, char * short l; *tmpstr = '\0'; - opt_none = true; + opt_none = istrue; *molfilename = '\0'; *ndl_molfilename = '\0'; if (progmode == pmCheckMol) { @@ -1744,49 +1744,49 @@ static void parse_args (int argc, char * show_usage (); exit (1); } - opt_none = false; + opt_none = isfalse; if (strpos2 (tmpstr, "M", 1) > 0) - opt_metalrings = true; + opt_metalrings = istrue; if (strpos2 (tmpstr, "v", 1) > 0) - opt_verbose = true; + opt_verbose = istrue; /*{$IFDEF debug - if pos('D',tmpstr)>0 then opt_debug := true; + if pos('D',tmpstr)>0 then opt_debug := istrue; {$ENDIF */ if (strpos2 (tmpstr, "e", 1) > 0) - opt_text = true; + opt_text = istrue; else { if (strpos2 (tmpstr, "d", 1) > 0) - opt_text_de = true; + opt_text_de = istrue; else { if (strpos2 (tmpstr, "c", 1) > 0) - opt_code = true; + opt_code = istrue; else { if (strpos2 (tmpstr, "b", 1) > 0) - opt_bin = true; + opt_bin = istrue; else { if (strpos2 (tmpstr, "s", 1) > 0) - opt_bitstring = true; + opt_bitstring = istrue; } } } if (strpos2 (tmpstr, "x", 1) > 0) - opt_molstat = true; + opt_molstat = istrue; if (strpos2 (tmpstr, "r", 1) > 0) opt_rs = rs_ssr; /* if (strpos2 (tmpstr, "a", 1) > 0) - opt_chg = true; */ /* 0.3x */ + opt_chg = istrue; */ /* 0.3x */ if (strpos2 (tmpstr, "X", 1) > 0) { - opt_molstat = true; - opt_molstat_X = true; + opt_molstat = istrue; + opt_molstat_X = istrue; } if (strpos2 (tmpstr, "m", 1) > 0) { - opt_text = false; - opt_text_de = false; - opt_bin = false; - opt_bitstring = false; - opt_code = false; - opt_molstat = false; - opt_xmdlout = true; + opt_text = isfalse; + opt_text_de = isfalse; + opt_bin = isfalse; + opt_bitstring = isfalse; + opt_code = isfalse; + opt_molstat = isfalse; + opt_xmdlout = istrue; } } strcpy (molfilename, tmpstr); @@ -1798,18 +1798,18 @@ static void parse_args (int argc, char * show_usage (); exit (1); } - opt_stdin = true; + opt_stdin = istrue; } else { - opt_stdin = false; + opt_stdin = isfalse; strcpy (molfilename, parstr); } } } - if (opt_text == false && opt_text_de == false && opt_code == false && - opt_bin == false && opt_bitstring == false && opt_molstat == false - && opt_molstat_X == false && opt_xmdlout == false - && opt_chg == false) - opt_none = true; /* 0.3x */ + if (opt_text == isfalse && opt_text_de == isfalse && opt_code == isfalse && + opt_bin == isfalse && opt_bitstring == isfalse && opt_molstat == isfalse + && opt_molstat_X == isfalse && opt_xmdlout == isfalse + && opt_chg == isfalse) + opt_none = istrue; /* 0.3x */ } if (progmode == pmMatchMol) { for (p = 1; p <= argc - 1; p++) { @@ -1817,36 +1817,36 @@ static void parse_args (int argc, char * if (p == 1) { if (strpos2 (parstr, "-", 1) == 1) { if (strpos2 (parstr, "v", 1) > 1) - opt_verbose = true; + opt_verbose = istrue; /*{$IFDEF debug - if pos('D',parstr)>1 then opt_debug := true; + if pos('D',parstr)>1 then opt_debug := istrue; {$ENDIF */ if (strpos2 (parstr, "x", 1) > 1) - opt_exact = true; + opt_exact = istrue; if (strpos2 (parstr, "s", 1) > 1) /* new in v0.2f */ - opt_strict = true; + opt_strict = istrue; if (strpos2 (parstr, "m", 1) > 1) - opt_molout = true; + opt_molout = istrue; if (strpos2 (parstr, "r", 1) > 1) opt_rs = rs_ssr; if (strpos2 (parstr, "a", 1) > 0) - opt_chg = true; /* 0.3x */ + opt_chg = istrue; /* 0.3x */ if (strpos2 (parstr, "i", 1) > 0) - opt_iso = true; /* 0.3x */ + opt_iso = istrue; /* 0.3x */ if (strpos2 (parstr, "d", 1) > 0) - opt_rad = true; /* 0.3x */ + opt_rad = istrue; /* 0.3x */ if (strpos2 (parstr, "M", 1) > 0) /* new in v0.3 */ - opt_metalrings = true; + opt_metalrings = istrue; if (strpos2 (parstr, "g", 1) > 0) /* new in v0.3d */ - opt_geom = true; + opt_geom = istrue; if (strpos2 (parstr, "G", 1) > 0) /* new in v0.3f */ - opt_chiral = true; + opt_chiral = istrue; if (strpos2 (parstr, "f", 1) > 0) { /* new in v0.3m */ - opt_fp = true; + opt_fp = istrue; fpformat = fpf_boolean; } if (strpos2 (parstr, "F", 1) > 0) { /* new in v0.3m */ - opt_fp = true; + opt_fp = istrue; fpformat = fpf_decimal; } if (strpos2 (parstr, "h", 1) > 1) { @@ -1864,19 +1864,19 @@ static void parse_args (int argc, char * if (strcmp (parstr, "-")) strcpy (molfilename, parstr); else - opt_stdin = true; + opt_stdin = istrue; } } if (opt_geom) /* v0.3d */ - ez_search = true; + ez_search = istrue; if (opt_chiral) /* v0.3f */ - rs_search = true; + rs_search = istrue; if (opt_chiral && opt_strict && (opt_exact || opt_fp)) /* new in v0.3j, v0.3m */ - rs_strict = true; + rs_strict = istrue; if (opt_fp) { /* v0.3m */ - opt_molout = false; - opt_exact = false; + opt_molout = isfalse; + opt_exact = isfalse; } } /* progmode = pmMatchMol */ ringsearch_mode = opt_rs; /* v0.3i */ @@ -1889,7 +1889,7 @@ static char *get_filetype (char *Result, char rline[256]; char auxstr[256]; int i; - boolean mdl1 = false; + boolean mdl1 = isfalse; int ri; int sepcount = 0; char STR1[256], STR6[256], STR7[256]; @@ -1908,15 +1908,15 @@ static char *get_filetype (char *Result, strcpy (auxstr, "alchemy"); if ((i == li + 3) && (strcmp (strsub (STR1, rline, 35, 5), "V2000") == 0)) /* and (copy(rline,31,3)='999') */ - mdl1 = true; + mdl1 = istrue; if ((i == li + 1) && (strcmp (strsub (STR1, rline, 3, 6), "-ISIS-") == 0)) - mdl1 = true; + mdl1 = istrue; if ((i == li + 1) && (strcmp (strsub (STR1, rline, 3, 8), "WLViewer") == 0)) - mdl1 = true; + mdl1 = istrue; if ((i == li + 1) && (strcmp (strsub (STR1, rline, 3, 8), "CheckMol") == 0)) - mdl1 = true; + mdl1 = istrue; if ((i == li + 1) && (strcmp (strsub (STR1, rline, 3, 8), "CATALYST") == 0)) { - mdl1 = true; + mdl1 = istrue; strcpy (auxstr, "mdl"); } if (strpos2 (rline, "M END", 1) == 1 || mdl1) @@ -2021,30 +2021,30 @@ static boolean is_heavyatom (int id) strcpy (el, atom[id - 1].element); if (!strcmp (el, "DU") || !strcmp (el, "LP")) - return false; + return isfalse; /*if (progmode == pmCheckMol && !strcmp (el, "H ") && atom[id - 1].nucleon_number < 2) - return false; 0.3x */ + return isfalse; 0.3x */ if (!strcmp (el, "H ")) /* 0.3 p */ { if (progmode == pmMatchMol && !opt_iso) { - return false; + return isfalse; } else { if (atom[id - 1].nucleon_number < 2) - return false; + return isfalse; } } - return true; + return istrue; } static boolean ndl_alkene_C (int ba) { /* new in v0.3f */ - boolean res = false; + boolean res = isfalse; int i, ba2, FORLIM; if (ndl_n_atoms <= 0 || ndl_n_bonds <= 0) - return false; + return isfalse; FORLIM = ndl_n_bonds; for (i = 0; i < FORLIM; i++) { if (ndl_bond[i].a1 == ba || ndl_bond[i].a2 == ba) { @@ -2054,8 +2054,8 @@ static boolean ndl_alkene_C (int ba) ba2 = ndl_bond[i].a1; if (!strcmp (ndl_atom[ba - 1].atype, "C2 ") && !strcmp (ndl_atom[ba2 - 1].atype, "C2 ") - && ndl_bond[i].btype == 'D' && ndl_bond[i].arom == false) - res = true; + && ndl_bond[i].btype == 'D' && ndl_bond[i].arom == isfalse) + res = istrue; } } return res; @@ -2063,7 +2063,7 @@ static boolean ndl_alkene_C (int ba) static boolean is_metal (int id) { - boolean r = false; + boolean r = isfalse; str2 el; strcpy (el, atom[id - 1].element); @@ -2081,7 +2081,7 @@ static boolean is_metal (int id) /* p2c: checkmol.pas, line 1577: * Note: Line breaker spent 0.0 seconds, 5000 tries on line 1686 [251] */ /* etc. etc. */ - r = true; + r = istrue; return r; } @@ -2514,9 +2514,9 @@ static void read_molfile (char *mfilenam WITH->real_charge = chgval; if (is_heavyatom (n)) { n_heavyatoms++; - WITH->heavy = true; + WITH->heavy = istrue; if (is_metal (n)) - WITH->metal = true; + WITH->metal = istrue; } WITH->nvalences = get_nvalences (WITH->element); /* v0.3m */ } @@ -2530,11 +2530,11 @@ static void read_molfile (char *mfilenam Htot := 0; neighbor_count := 0; ring_count := 0; - arom := false; - stereo_care := false; - heavy := false; - metal := false; - tag := false; + arom := isfalse; + stereo_care := isfalse; + heavy := isfalse; + metal := isfalse; + tag := isfalse; end; */ FORLIM = n_bonds; @@ -2550,7 +2550,7 @@ static void read_molfile (char *mfilenam WITH1->a2 = a2val; WITH1->btype = rline[19]; WITH1->ring_count = 0; - WITH1->arom = false; + WITH1->arom = isfalse; WITH1->topo = btopo_any; WITH1->stereo = bstereo_any; WITH1->mdl_stereo = 0; /* v0.3n */ @@ -2560,8 +2560,8 @@ static void read_molfile (char *mfilenam memset (ring, 0, sizeof (ringlist)); for (n = 0; n < max_rings; n++) { /* new in v0.3 */ ringprop[n].size = 0; - ringprop[n].arom = false; - ringprop[n].envelope = false; + ringprop[n].arom = isfalse; + ringprop[n].envelope = isfalse; } li = ri + 1; } @@ -2634,11 +2634,11 @@ static void read_mol2file (char *mfilena Htot := 0; neighbor_count := 0; ring_count := 0; - arom := false; - stereo_care := false; - heavy := false; - metal := false; - tag := false; + arom := isfalse; + stereo_care := isfalse; + heavy := isfalse; + metal := isfalse; + tag := isfalse; end; */ if (ri < molbufindex) { @@ -2671,9 +2671,9 @@ static void read_mol2file (char *mfilena WITH->real_charge = chgval; if (is_heavyatom (n)) { n_heavyatoms++; - WITH->heavy = true; + WITH->heavy = istrue; if (is_metal (n)) - WITH->metal = true; + WITH->metal = istrue; } WITH->nvalences = get_nvalences (WITH->element); /* v0.3m */ } @@ -2707,7 +2707,7 @@ static void read_mol2file (char *mfilena if (rline[17] == 'a') WITH1->btype = 'A'; WITH1->ring_count = 0; - WITH1->arom = false; + WITH1->arom = isfalse; WITH1->topo = btopo_any; WITH1->stereo = bstereo_any; WITH1->mdl_stereo = 0; /* v0.3n */ @@ -2717,8 +2717,8 @@ static void read_mol2file (char *mfilena memset (ring, 0, sizeof (ringlist)); for (n = 0; n < max_rings; n++) { /* new in v0.3 */ ringprop[n].size = 0; - ringprop[n].arom = false; - ringprop[n].envelope = false; + ringprop[n].arom = isfalse; + ringprop[n].envelope = isfalse; } li = ri + 1; } @@ -2774,7 +2774,7 @@ static void read_isotopes (char *isotope if (a_id != 0 && a_nucleon_number != 0) { atom[a_id - 1].nucleon_number = a_nucleon_number; if (!strcmp (atom[a_id - 1].element, "H ")) { - atom[a_id - 1].heavy = true; + atom[a_id - 1].heavy = istrue; n_heavyatoms++; strcpy (atom[a_id - 1].atype, "DU "); } @@ -2823,7 +2823,7 @@ static void read_MDLmolfile (char *mfile int a1val, a2val, ri, rc, bt, bs; int sepcount = 0; int i; /* v0.3j */ - boolean clearcharges = true; /* v0.3j */ + boolean clearcharges = istrue; /* v0.3j */ char STR1[256]; /* int FORLIM;*/ atom_rec *WITH; @@ -2832,7 +2832,7 @@ static void read_MDLmolfile (char *mfile /* v0.3j */ if (n_atoms > 0) zap_molecule (); - /*cm_mdlmolfile := false; */ + /*cm_mdlmolfile := isfalse; */ *rline = '\0'; ri = li; strcpy (molname, molbuf[ri - 1]); /* line 1 */ @@ -2840,8 +2840,8 @@ static void read_MDLmolfile (char *mfile ri++; strcpy (rline, molbuf[ri - 1]); if (strpos2 (rline, "CheckMol", 1) == 3) { - /*cm_mdlmolfile := true; */ - found_arominfo = true; + /*cm_mdlmolfile := istrue; */ + found_arominfo = istrue; tmfcode = 1; /* v0.3m (begin) */ code = 0; if ((strlen (rline) >= 39) && (strpos2 (rline, "TMF", 1) == 35)) { @@ -2850,15 +2850,15 @@ static void read_MDLmolfile (char *mfile code = (sscanf (tmpstr, "%d", &tmfcode) == 0); } if (code != 0 || tmfcode != tweaklevel) - tmfmismatch = true; + tmfmismatch = istrue; else - tmfmismatch = false; + tmfmismatch = isfalse; if ((strpos2 (rline, ":r0", 1) >= 40 && ringsearch_mode != rs_sar) || (strpos2 (rline, ":r1", 1) >= 40 && ringsearch_mode != rs_ssr)) - tmfmismatch = true; - if ((strpos2 (rline, ":m0", 1) >= 40 && opt_metalrings == true) || - (strpos2 (rline, ":m1", 1) >= 40 && opt_metalrings == false)) - tmfmismatch = true; + tmfmismatch = istrue; + if ((strpos2 (rline, ":m0", 1) >= 40 && opt_metalrings == istrue) || + (strpos2 (rline, ":m1", 1) >= 40 && opt_metalrings == isfalse)) + tmfmismatch = istrue; /* p2c: checkmol.pas, line 2128: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -2922,7 +2922,7 @@ static void read_MDLmolfile (char *mfile end; */ /* check for the chirality flag */ if (strlen (rline) > 14 && rline[14] == '1') /* new in v0.3f */ - chir_flag = true; + chir_flag = istrue; n_heavyatoms = 0; n_heavybonds = 0; n_Ctot = 0; /* v0.3g */ @@ -2945,11 +2945,11 @@ static void read_MDLmolfile (char *mfile Htot := 0; neighbor_count := 0; ring_count := 0; - arom := false; - stereo_care := false; - metal := false; - heavy := false; - tag := false; + arom := isfalse; + stereo_care := isfalse; + metal := isfalse; + heavy := isfalse; + tag := isfalse; end; */ /* replaced by fillchar() after getmem() (see above); v0.3l */ @@ -2987,7 +2987,7 @@ static void read_MDLmolfile (char *mfile if (!strcmp (elemstr, "A ") || !strcmp (elemstr, "Q ") || !strcmp (elemstr, "X ")) /* 'X ' added in v0.3n */ - found_querymol = true; + found_querymol = istrue; strcpy (WITH->atype, newatomtype); @@ -3007,17 +3007,17 @@ static void read_MDLmolfile (char *mfile WITH->real_charge = 0.0; /* v0.3j */ /* read aromaticity flag from CheckMol-tweaked MDL molfile */ if (strlen (rline) > 37 && rline[37] == '0') { - WITH->arom = true; - found_arominfo = true; + WITH->arom = istrue; + found_arominfo = istrue; } /* new in v0.3d: read stereo care flag */ if (strlen (rline) > 47 && rline[47] == '1') - WITH->stereo_care = true; + WITH->stereo_care = istrue; if (is_heavyatom (n)) { n_heavyatoms++; - WITH->heavy = true; + WITH->heavy = istrue; if (is_metal (n)) - WITH->metal = true; + WITH->metal = istrue; } WITH->nvalences = get_nvalences (WITH->element); /* v0.3m */ @@ -3061,14 +3061,14 @@ static void read_MDLmolfile (char *mfile WITH1->btype = 'a'; sprintf (STR1, "%c", WITH1->btype); if (strpos2 ("lsda", STR1, 1) > 0) - found_querymol = true; - WITH1->arom = false; - WITH1->q_arom = false; /* 0.3p */ + found_querymol = istrue; + WITH1->arom = isfalse; + WITH1->q_arom = isfalse; /* 0.3p */ /* read aromaticity flag from CheckMol-tweaked MDL molfile */ if (WITH1->btype == 'A' || rline[7] == '0') { - WITH1->arom = true; + WITH1->arom = istrue; if (rline[7] == '0') - found_arominfo = true; + found_arominfo = istrue; } strsub (tmpstr, rline, 13, 3); /* new in v0.3d: read ring_count from tweaked molfile */ @@ -3096,7 +3096,7 @@ static void read_MDLmolfile (char *mfile if (atom[WITH1->a1 - 1].stereo_care && atom[WITH1->a2 - 1].stereo_care) { /* this is the MDL-conformant encoding, */ WITH1->stereo = bstereo_xyz; /* for an alternative see below */ - ez_flag = true; /* v0.3f */ + ez_flag = istrue; /* v0.3f */ } else { /* this extended feature is encoded by a leading zero */ strsub (tmpstr, rline, 10, 3); @@ -3111,9 +3111,9 @@ static void read_MDLmolfile (char *mfile WITH1->stereo = bstereo_xyz; } } - /*if stereo <> bstereo_any then ez_search := true; */ + /*if stereo <> bstereo_any then ez_search := istrue; */ if (WITH1->stereo != bstereo_any) /* changed in v0.3f */ - ez_flag = true; + ez_flag = istrue; if (WITH1->btype == 'S' && strlen (rline) > 11 && rline[11] == '1') WITH1->stereo = bstereo_up; if (WITH1->btype == 'S' && strlen (rline) > 11 && rline[11] == '6') @@ -3142,7 +3142,7 @@ static void read_MDLmolfile (char *mfile atom[i].formal_charge = 0; } read_charges (rline); - clearcharges = false; + clearcharges = isfalse; /* subsequent "M CHG" lines must not clear previous values */ } @@ -3155,14 +3155,14 @@ static void read_MDLmolfile (char *mfile if (strpos2 (rline, "$$$$", 1) > 0) { sepcount++; if (molbufindex > ri + 2) /* we assume this is an SDF file */ - mol_in_queue = true; + mol_in_queue = istrue; } } memset (ring, 0, sizeof (ringlist)); for (n = 0; n < max_rings; n++) { /* new in v0.3 */ ringprop[n].size = 0; - ringprop[n].arom = false; - ringprop[n].envelope = false; + ringprop[n].arom = isfalse; + ringprop[n].envelope = isfalse; } li = ri + 1; } @@ -3356,30 +3356,30 @@ static void write_MDLmolfile () static boolean is_electroneg (char *a_el) { /* new in v0.3j */ - boolean res = false; + boolean res = isfalse; if (!strcmp (a_el, "N ")) - res = true; + res = istrue; if (!strcmp (a_el, "P ")) - res = true; + res = istrue; if (!strcmp (a_el, "O ")) - res = true; + res = istrue; if (!strcmp (a_el, "S ")) - res = true; + res = istrue; if (!strcmp (a_el, "SE")) - res = true; + res = istrue; if (!strcmp (a_el, "TE")) - res = true; + res = istrue; if (!strcmp (a_el, "F ")) - res = true; + res = istrue; if (!strcmp (a_el, "CL")) - res = true; + res = istrue; if (!strcmp (a_el, "BR")) - res = true; + res = istrue; if (!strcmp (a_el, "I ")) - res = true; + res = istrue; if (!strcmp (a_el, "AT")) - res = true; + res = istrue; return res; } @@ -3403,7 +3403,7 @@ static void count_neighbors () /* plausibility check (new in v02.i) */ if (atom[bond[i].a1 - 1].neighbor_count > max_neighbors || atom[bond[i].a2 - 1].neighbor_count > max_neighbors) { - mol_OK = false; + mol_OK = isfalse; /*writeln('invalid molecule!'); */ } } @@ -3608,26 +3608,26 @@ static int ringcompare (int *rp1, int *r static boolean rc_identical (int rc_int) { if (rc_int == 0) - return true; + return istrue; else - return false; + return isfalse; } static boolean rc_1in2 (int rc_int) { if (rc_int & 1) - return true; + return istrue; else - return false; + return isfalse; } static boolean rc_2in1 (int rc_int) { rc_int /= 2; if (rc_int & 1) - return true; + return istrue; else - return false; + return isfalse; } #if 0 @@ -3635,9 +3635,9 @@ static boolean rc_different (int rc_int) { rc_int /= 4; if (rc_int & 1) - return true; + return istrue; else - return false; + return isfalse; } #endif #if 0 @@ -3645,16 +3645,16 @@ static boolean rc_independent (int rc_in { rc_int /= 8; if (rc_int & 1) - return true; + return istrue; else - return false; + return isfalse; } #endif static boolean is_newring (int *n_path) { int i, j; - boolean nr = true; + boolean nr = istrue; boolean same_ring; ringpath_type tmp_path; int rc_result; @@ -3664,23 +3664,23 @@ static boolean is_newring (int *n_path) pl = path_length (n_path); /* new in v0.3 */ if (n_rings <= 0) - return true; + return istrue; switch (ringsearch_mode) { case rs_sar: - found_ring = false; + found_ring = isfalse; i = 0; while (i < n_rings && !found_ring) { i++; if (pl != ringprop[i - 1].size) /* compare only rings of same size */ continue; - same_ring = true; + same_ring = istrue; for (j = 0; j < max_ringsize; j++) { if (ring[i - 1][j] != n_path[j]) - same_ring = false; + same_ring = isfalse; } if (same_ring) { - nr = false; - found_ring = true; + nr = isfalse; + found_ring = istrue; } } break; @@ -3692,14 +3692,14 @@ static boolean is_newring (int *n_path) tmp_path[j] = ring[i][j]; rc_result = ringcompare (n_path, tmp_path); if (rc_identical (rc_result)) - nr = false; + nr = isfalse; if (rc_1in2 (rc_result)) { /* exchange existing ring by smaller one */ for (j = 0; j < max_ringsize; j++) ring[i][j] = n_path[j]; /* update ring property record (new in v0.3) */ ringprop[i].size = pl; - nr = false; + nr = isfalse; /* p2c: checkmol.pas, line 2841: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -3708,7 +3708,7 @@ static boolean is_newring (int *n_path) } if (rc_2in1 (rc_result)) { /* new ring contains existing one, but is larger ==> discard */ - nr = false; + nr = isfalse; } } break; @@ -3781,7 +3781,7 @@ static boolean is_ringpath (s_path) int boolean Result; int i, j; neighbor_rec nb; - boolean rp = false; + boolean rp = isfalse; boolean new_atom; int a_last, pl; ringpath_type l_path; @@ -3802,14 +3802,14 @@ static boolean is_ringpath (s_path) int for (i = 0; i < pl; i++) l_path[i] = s_path[i]; /* check if the last atom is a metal and stop if opt_metalrings is not set (v0.3) */ - if (opt_metalrings == false) { + if (opt_metalrings == isfalse) { if (atom[l_path[pl - 1] - 1].metal){ /* p2c: checkmol.pas, line 2942: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug debugoutput ("skipping metal in ring search"); $ENDIF */ - return false; + return isfalse; } } /* check if ring is already closed */ @@ -3823,29 +3823,29 @@ static boolean is_ringpath (s_path) int /*$IFDEF debug debugoutput ("maximum number of rings exceeded!"); $ENDIF */ - return false; + return isfalse; } add_ring (l_path); } /* p2c: checkmol.pas: Note: Eliminated unused assignment statement [338] */ - return true; + return istrue; } /* any other case: ring is not (yet) closed */ a_last = l_path[pl - 1]; get_neighbors (nb, a_last); if (atom[a_last - 1].neighbor_count <= 1) - return false; + return isfalse; if (n_rings >= max_rings) /* added in v0.2: check if max_rings is reached **/ { /* if ring is not closed, continue searching */ - return false; + return isfalse; } FORLIM = atom[a_last - 1].neighbor_count; for (i = 0; i < FORLIM; i++) { - new_atom = true; + new_atom = istrue; for (j = 1; j < pl; j++) { if (nb[i] == l_path[j]) { /* v0.3k */ - new_atom = false; + new_atom = isfalse; /* p2c: checkmol.pas, line 2982: * Warning: Expected a '(', found a semicolon [227] */ /* p2c: checkmol.pas, line 2982: @@ -3861,7 +3861,7 @@ static boolean is_ringpath (s_path) int if (pl < max_ringsize - 1) /* just to be sure */ l_path[pl + 1] = 0; if (is_ringpath (l_path)) - rp = true; + rp = istrue; } } return rp; @@ -3872,7 +3872,7 @@ static boolean is_ringpath (int *s_path) { int i, j; neighbor_rec nb; - boolean rp = false; + boolean rp = isfalse; boolean new_atom; int a_last, pl; ringpath_type l_path; @@ -3886,7 +3886,7 @@ static boolean is_ringpath (int *s_path) /* p2c: checkmol.pas, line 2524: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ - return false; + return isfalse; } pl_prev = pl - 1; @@ -3894,11 +3894,11 @@ static boolean is_ringpath (int *s_path) memcpy (l_path, s_path, pl * sizeof (int)); /* check if the last atom is a metal and stop if opt_metalrings is not set (v0.3) */ - if (opt_metalrings == false) { + if (opt_metalrings == isfalse) { if (atom[l_path[pl_prev] - 1].metal) { /* p2c: checkmol.pas, line 2538: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ - return false; + return isfalse; } } /* check if ring is already closed */ @@ -3909,30 +3909,30 @@ static boolean is_ringpath (int *s_path) if (n_rings >= max_rings) { /* p2c: checkmol.pas, line 2554: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ - return false; + return isfalse; } add_ring (l_path); } /* p2c: checkmol.pas: Note: Eliminated unused assignment statement [338] */ - return true; + return istrue; } /* any other case: ring is not (yet) closed */ a_last = l_path[pl_prev]; get_neighbors (nb, a_last); if (atom[a_last - 1].neighbor_count <= 1) - return false; + return isfalse; if (n_rings >= max_rings) /* added in v0.2: check if max_rings is reached */ { /* if ring is not closed, continue searching */ - return false; + return isfalse; } FORLIM = atom[a_last - 1].neighbor_count; pl_next = pl + 1; max_ringsize_dec = max_ringsize - 1; for (i = 0; i < FORLIM; i++) { - new_atom = true; + new_atom = istrue; for (j = 1; j < pl; j++) { if (nb[i] == l_path[j]) { - new_atom = false; + new_atom = isfalse; break; } } @@ -3951,15 +3951,15 @@ static boolean is_ringpath (int *s_path) printf ("Warning: max. number of ringpath recursions (%i) reached\n", max_ringpath_recursion_depth); n_rings = max_rings; - return false; + return isfalse; } /*printf("%i\n",recursion_depth); fflush(stdout);*/ if (is_ringpath (l_path)) - rp = true; - /*return true;*/ + rp = istrue; + /*return istrue;*/ } } return rp; @@ -3970,7 +3970,7 @@ static boolean is_ringbond (int b_id) int i, ra1, ra2; neighbor_rec nb; ringpath_type search_path; - boolean rb = false; + boolean rb = isfalse; int FORLIM; recursion_depth = 0; @@ -3981,7 +3981,7 @@ static boolean is_ringbond (int b_id) memset (search_path, 0, sizeof (ringpath_type)); get_neighbors (nb, ra2); if (atom[ra2 - 1].neighbor_count <= 1 || atom[ra1 - 1].neighbor_count <= 1) - return false; + return isfalse; search_path[0] = ra1; search_path[1] = ra2; FORLIM = atom[ra2 - 1].neighbor_count; @@ -3989,8 +3989,8 @@ static boolean is_ringbond (int b_id) if (nb[i] != ra1 && atom[nb[i] - 1].heavy) { search_path[2] = nb[i]; if (is_ringpath (search_path)) - rb = true; - //return true; + rb = istrue; + //return istrue; } } return rb; @@ -4162,22 +4162,22 @@ static int ndl_hetatom_count (int a) static boolean is_oxo_C (int id) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int FORLIM; memset (nb, 0, sizeof (neighbor_rec)); if (id < 1 || id > n_atoms) - return false; + return isfalse; get_neighbors (nb, id); if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) - return false; + return isfalse; FORLIM = atom[id - 1].neighbor_count; for (i = 0; i < FORLIM; i++) { if (bond[get_bond (id, nb[i]) - 1].btype == 'D' && !strcmp (atom[nb[i] - 1].element, "O ")) /* no N, amidines are different... */ - r = true; + r = istrue; /* or (atom^[(nb[i])].element = 'S ') or (atom^[(nb[i])].element = 'SE') */ @@ -4188,23 +4188,23 @@ static boolean is_oxo_C (int id) static boolean is_thioxo_C (int id) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int FORLIM; memset (nb, 0, sizeof (neighbor_rec)); if (id < 1 || id > n_atoms) - return false; + return isfalse; get_neighbors (nb, id); if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) - return false; + return isfalse; FORLIM = atom[id - 1].neighbor_count; for (i = 0; i < FORLIM; i++) { if (bond[get_bond (id, nb[i]) - 1].btype == 'D' && (!strcmp (atom[nb[i] - 1].element, "S ") || !strcmp (atom[nb[i] - 1].element, "SE"))) /* no N, amidines are different... */ - r = true; + r = istrue; } return r; } @@ -4212,29 +4212,29 @@ static boolean is_thioxo_C (int id) static boolean is_imino_C (int id) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int FORLIM; memset (nb, 0, sizeof (neighbor_rec)); if (id < 1 || id > n_atoms) - return false; + return isfalse; get_neighbors (nb, id); if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) - return false; + return isfalse; FORLIM = atom[id - 1].neighbor_count; for (i = 0; i < FORLIM; i++) { if (bond[get_bond (id, nb[i]) - 1].btype == 'D' && !strcmp (atom[nb[i] - 1].element, "N ")) - r = true; + r = istrue; } return r; } -static boolean is_true_imino_C (int id) +static boolean is_istrue_imino_C (int id) { int i; - boolean r = true; + boolean r = istrue; neighbor_rec nb; str2 nb_el; int a_n = 0; @@ -4244,20 +4244,20 @@ static boolean is_true_imino_C (int id) /* p2c: checkmol.pas: Note: Eliminated unused assignment statement [338] */ memset (nb, 0, sizeof (neighbor_rec)); if (id < 1 || id > n_atoms) - return false; + return isfalse; get_neighbors (nb, id); if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) - return false; + return isfalse; FORLIM = atom[id - 1].neighbor_count; for (i = 0; i < FORLIM; i++) { b = get_bond (id, nb[i]); /* v0.3j */ - if (bond[b - 1].btype == 'D' && bond[b - 1].arom == false && + if (bond[b - 1].btype == 'D' && bond[b - 1].arom == isfalse && !strcmp (atom[nb[i] - 1].element, "N ")) /* v0.3j */ a_n = nb[i]; } if (a_n <= 0) - return false; + return isfalse; memset (nb, 0, sizeof (neighbor_rec)); get_neighbors (nb, a_n); FORLIM = atom[a_n - 1].neighbor_count; @@ -4266,39 +4266,39 @@ static boolean is_true_imino_C (int id) if (strcmp (nb_el, "C ") && strcmp (nb_el, "H ") /*&& strcmp (nb_el, "D ") */ ) /* v0.3n: D */ - r = false; + r = isfalse; } return r; } -static boolean is_true_exocyclic_imino_C (int id, int r_id) +static boolean is_istrue_exocyclic_imino_C (int id, int r_id) { /* v0.3j */ int i, j; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; ringpath_type testring; int ring_size, b, FORLIM; memset (nb, 0, sizeof (neighbor_rec)); if (id < 1 || id > n_atoms) - return false; + return isfalse; get_neighbors (nb, id); memset (testring, 0, sizeof (ringpath_type)); ring_size = ringprop[r_id - 1].size; /* v0.3j */ for (j = 0; j < ring_size; j++) /* v0.3j */ testring[j] = ring[r_id - 1][j]; if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) - return false; + return isfalse; FORLIM = atom[id - 1].neighbor_count; for (i = 0; i < FORLIM; i++) { b = get_bond (id, nb[i]); - if (bond[b - 1].btype == 'D' && bond[b - 1].arom == false && + if (bond[b - 1].btype == 'D' && bond[b - 1].arom == isfalse && !strcmp (atom[nb[i] - 1].element, "N ")) { - r = true; + r = istrue; for (j = 0; j < ring_size; j++) { if (nb[i] == ring[r_id - 1][j]) - r = false; + r = isfalse; } } } @@ -4308,29 +4308,29 @@ static boolean is_true_exocyclic_imino_C static boolean is_exocyclic_imino_C (int id, int r_id) { int i, j; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; ringpath_type testring; int ring_size, FORLIM; memset (nb, 0, sizeof (neighbor_rec)); if (id < 1 || id > n_atoms) - return false; + return isfalse; get_neighbors (nb, id); memset (testring, 0, sizeof (ringpath_type)); ring_size = ringprop[r_id - 1].size; /* v0.3j */ for (j = 0; j < ring_size; j++) /* v0.3j */ testring[j] = ring[r_id - 1][j]; if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) - return false; + return isfalse; FORLIM = atom[id - 1].neighbor_count; for (i = 0; i < FORLIM; i++) { if (bond[get_bond (id, nb[i]) - 1].btype == 'D' && !strcmp (atom[nb[i] - 1].element, "N ")) { - r = true; + r = istrue; for (j = 0; j < ring_size; j++) { if (nb[i] == ring[r_id - 1][j]) - r = false; + r = isfalse; } } } @@ -4372,39 +4372,39 @@ static int find_exocyclic_methylene_C (i static boolean is_hydroxy (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; if (atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) { if (!strcmp (atom[a_ref - 1].atype, "O3 ") && atom[a_ref - 1].neighbor_count == 1) - r = true; + r = istrue; } return r; } static boolean is_sulfanyl (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; if (atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) { if (!strcmp (atom[a_ref - 1].atype, "S3 ") && atom[a_ref - 1].neighbor_count == 1) - r = true; + r = istrue; } return r; } static boolean is_amino (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; if (atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) { if ((!strcmp (atom[a_ref - 1].atype, "N3 ") || !strcmp (atom[a_ref - 1].atype, "N3+")) && atom[a_ref - 1].neighbor_count == 1) - r = true; + r = istrue; } return r; } @@ -4412,7 +4412,7 @@ static boolean is_amino (int a_view, int static boolean is_alkyl (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; str2 nb_el; int het_count = 0; @@ -4422,8 +4422,8 @@ static boolean is_alkyl (int a_view, int if (! (atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) || strcmp (atom[a_ref - 1].atype, "C3 ") - || atom[a_ref - 1].arom != false) - return false; + || atom[a_ref - 1].arom != isfalse) + return isfalse; get_nextneighbors (nb, a_ref, a_view); FORLIM = atom[a_ref - 1].neighbor_count - 2; for (i = 0; i <= FORLIM; i++) { @@ -4435,14 +4435,14 @@ static boolean is_alkyl (int a_view, int het_count++; } if (het_count <= 1) /* we consider (e.g.) alkoxyalkyl groups as alkyl */ - r = true; + r = istrue; return r; } -static boolean is_true_alkyl (int a_view, int a_ref) +static boolean is_istrue_alkyl (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; str2 nb_el; int het_count = 0; @@ -4452,8 +4452,8 @@ static boolean is_true_alkyl (int a_view if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) || strcmp (atom[a_ref - 1].atype, "C3 ") - || atom[a_ref - 1].arom != false) - return false; + || atom[a_ref - 1].arom != isfalse) + return isfalse; get_nextneighbors (nb, a_ref, a_view); FORLIM = atom[a_ref - 1].neighbor_count - 2; for (i = 0; i <= FORLIM; i++) { @@ -4464,7 +4464,7 @@ static boolean is_true_alkyl (int a_view het_count++; } if (het_count == 0) /* */ - r = true; + r = istrue; return r; } @@ -4472,7 +4472,7 @@ static boolean is_alkenyl (int a_view, i { /* new in v0.3j */ int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; str2 nb_el; str3 nb_at; @@ -4483,8 +4483,8 @@ static boolean is_alkenyl (int a_view, i if (! (atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) || strcmp (atom[a_ref - 1].atype, "C2 ") - || atom[a_ref - 1].arom != false) { - return false; + || atom[a_ref - 1].arom != isfalse) { + return isfalse; } /* v0.3k: changed c2_count = 1 into c2_count >= 1 */ get_nextneighbors (nb, a_ref, a_view); FORLIM = atom[a_ref - 1].neighbor_count - 2; @@ -4501,7 +4501,7 @@ static boolean is_alkenyl (int a_view, i } if (c2_count >= 1 && het_count <= 1) /* we consider (e.g.) alkoxyalkenyl groups as alkenyl */ - r = true; + r = istrue; return r; } @@ -4509,7 +4509,7 @@ static boolean is_alkynyl (int a_view, i { /* new in v0.3j */ int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; str3 nb_at; int c1_count = 0; @@ -4519,8 +4519,8 @@ static boolean is_alkynyl (int a_view, i if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) || strcmp (atom[a_ref - 1].atype, "C1 ") - || atom[a_ref - 1].arom != false) - return false; + || atom[a_ref - 1].arom != isfalse) + return isfalse; get_nextneighbors (nb, a_ref, a_view); FORLIM = atom[a_ref - 1].neighbor_count - 2; for (i = 0; i <= FORLIM; i++) { @@ -4529,327 +4529,327 @@ static boolean is_alkynyl (int a_view, i c1_count++; } if (c1_count == 1) - r = true; + r = istrue; return r; } static boolean is_aryl (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; if ((atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')) && !strcmp (atom[a_ref - 1].element, "C ") - && atom[a_ref - 1].arom == true) - r = true; + && atom[a_ref - 1].arom == istrue) + r = istrue; return r; } static boolean is_alkoxy (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].atype, "O3 ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); if (is_alkyl (a_ref, nb[0])) - r = true; + r = istrue; return r; } static boolean is_siloxy (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].atype, "O3 ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); if (!strcmp (atom[nb[0] - 1].element, "SI")) - r = true; + r = istrue; return r; } -static boolean is_true_alkoxy (int a_view, int a_ref) +static boolean is_istrue_alkoxy (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].atype, "O3 ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); - if (is_true_alkyl (a_ref, nb[0])) - r = true; + if (is_istrue_alkyl (a_ref, nb[0])) + r = istrue; return r; } static boolean is_aryloxy (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].atype, "O3 ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); if (is_aryl (a_ref, nb[0])) - r = true; + r = istrue; return r; } static boolean is_alkenyloxy (int a_view, int a_ref) { /* v0.3j */ - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].atype, "O3 ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); if (is_alkenyl (a_ref, nb[0])) - r = true; + r = istrue; return r; } static boolean is_alkynyloxy (int a_view, int a_ref) { /* v0.3j */ - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].atype, "O3 ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); if (is_alkynyl (a_ref, nb[0])) - r = true; + r = istrue; return r; } static boolean is_alkylsulfanyl (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].atype, "S3 ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); if (is_alkyl (a_ref, nb[0])) - r = true; + r = istrue; return r; } -static boolean is_true_alkylsulfanyl (int a_view, int a_ref) +static boolean is_istrue_alkylsulfanyl (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].atype, "S3 ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); - if (is_true_alkyl (a_ref, nb[0])) - r = true; + if (is_istrue_alkyl (a_ref, nb[0])) + r = istrue; return r; } static boolean is_arylsulfanyl (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].atype, "S3 ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); if (is_aryl (a_ref, nb[0])) - r = true; + r = istrue; return r; } static boolean is_alkenylsulfanyl (int a_view, int a_ref) { /* v0.3j */ - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].atype, "S3 ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); if (is_alkenyl (a_ref, nb[0])) - r = true; + r = istrue; return r; } static boolean is_alkynylsulfanyl (int a_view, int a_ref) { /* v0.3j */ - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].atype, "S3 ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); if (is_alkynyl (a_ref, nb[0])) - r = true; + r = istrue; return r; } static boolean is_alkylamino (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int alkyl_count = 0; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); if (is_alkyl (a_ref, nb[0])) alkyl_count++; if (alkyl_count == 1) - r = true; + r = istrue; return r; } static boolean is_dialkylamino (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int alkyl_count = 0; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count != 3) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { if (is_alkyl (a_ref, nb[i])) alkyl_count++; } if (alkyl_count == 2) - r = true; + r = istrue; return r; } static boolean is_arylamino (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int aryl_count = 0; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); if (is_aryl (a_ref, nb[0])) aryl_count++; if (aryl_count == 1) - r = true; + r = istrue; return r; } static boolean is_diarylamino (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int aryl_count = 0; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count != 3) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { if (is_aryl (a_ref, nb[i])) aryl_count++; } if (aryl_count == 2) - r = true; + r = istrue; return r; } static boolean is_alkylarylamino (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int alkyl_count = 0, aryl_count = 0; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count != 3) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { if (is_alkyl (a_ref, nb[i])) @@ -4858,30 +4858,30 @@ static boolean is_alkylarylamino (int a_ aryl_count++; } if (alkyl_count == 1 && aryl_count == 1) - r = true; + r = istrue; return r; } static boolean is_C_monosubst_amino (int a_view, int a_ref) { /* new in v0.3j */ - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int c_count = 0; memset (nb, 0, sizeof (neighbor_rec)); if (! (atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if ((strcmp (atom[a_ref - 1].atype, "N3 ") && strcmp (atom[a_ref - 1].atype, "NAM")) || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); if (!strcmp (atom[nb[0] - 1].element, "C ")) c_count++; if (c_count == 1) - r = true; + r = istrue; return r; } @@ -4889,7 +4889,7 @@ static boolean is_C_disubst_amino (int a { /* new in v0.3j */ int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int b; int c_count = 0; @@ -4897,105 +4897,105 @@ static boolean is_C_disubst_amino (int a b = get_bond (a_view, a_ref); memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1].heavy && bond[b - 1].btype == 'S' && - bond[b - 1].arom == false)) - return false; + bond[b - 1].arom == isfalse)) + return isfalse; if ((strcmp (atom[a_ref - 1].atype, "N3 ") && strcmp (atom[a_ref - 1].atype, "NAM")) || atom[a_ref - 1].neighbor_count != 3) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { if (!strcmp (atom[nb[i] - 1].element, "C ")) c_count++; } if (c_count == 2) - r = true; + r = istrue; return r; } static boolean is_subst_amino (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; if (is_amino (a_view, a_ref) || is_alkylamino (a_view, a_ref) | is_arylamino (a_view, a_ref) || is_dialkylamino (a_view, a_ref) | is_alkylarylamino (a_view, a_ref) || is_diarylamino (a_view, a_ref)) - r = true; + r = istrue; return r; } -static boolean is_true_alkylamino (int a_view, int a_ref) +static boolean is_istrue_alkylamino (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int alkyl_count = 0; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if ((strcmp (atom[a_ref - 1].atype, "N3 ") && strcmp (atom[a_ref - 1].atype, "N3+")) || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); - if (is_true_alkyl (a_ref, nb[0])) + if (is_istrue_alkyl (a_ref, nb[0])) alkyl_count++; if (alkyl_count == 1) - r = true; + r = istrue; return r; } -static boolean is_true_dialkylamino (int a_view, int a_ref) +static boolean is_istrue_dialkylamino (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int alkyl_count = 0; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if ((strcmp (atom[a_ref - 1].atype, "N3 ") && strcmp (atom[a_ref - 1].atype, "N3+")) || atom[a_ref - 1].neighbor_count != 3) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { - if (is_true_alkyl (a_ref, nb[i])) + if (is_istrue_alkyl (a_ref, nb[i])) alkyl_count++; } if (alkyl_count == 2) - r = true; + r = istrue; return r; } #if 0 -static boolean is_true_alkylarylamino (int a_view, int a_ref) +static boolean is_istrue_alkylarylamino (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int alkyl_count = 0, aryl_count = 0; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if ((strcmp (atom[a_ref - 1].atype, "N3 ") && strcmp (atom[a_ref - 1].atype, "N3+")) || atom[a_ref - 1].neighbor_count != 3) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { - if (is_true_alkyl (a_ref, nb[i])) + if (is_istrue_alkyl (a_ref, nb[i])) alkyl_count++; if (is_aryl (a_ref, nb[i])) aryl_count++; } if (alkyl_count == 1 && aryl_count == 1) - r = true; + r = istrue; return r; } #endif @@ -5003,7 +5003,7 @@ static boolean is_true_alkylarylamino (i static boolean is_hydroxylamino (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int oh_count = 0, het_count = 0; /* v0.3k */ str2 nb_el; /* v0.3k */ @@ -5012,11 +5012,11 @@ static boolean is_hydroxylamino (int a_v memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count < 2) /* v0.3c */ - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); FORLIM = atom[a_ref - 1].neighbor_count - 2; for (i = 0; i <= FORLIM; i++) { /* v0.3c */ @@ -5031,24 +5031,24 @@ static boolean is_hydroxylamino (int a_v /* v0.3n: D */ } if (oh_count == 1 && het_count == 1) - r = true; + r = istrue; return r; } static boolean is_nitro (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int o_count = 0, bond_count = 0; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count != 3) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { if (!strcmp (atom[nb[i] - 1].element, "O ")) @@ -5059,22 +5059,22 @@ static boolean is_nitro (int a_view, int bond_count += 2; } if (o_count == 2 && bond_count >= 3) - r = true; + r = istrue; return r; } static boolean is_azido (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int bond_count = 0, n1 = 0, n2 = 0, n3 = 0; if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; n1 = a_ref; memset (nb, 0, sizeof (neighbor_rec)); get_nextneighbors (nb, n1, a_view); @@ -5102,22 +5102,22 @@ static boolean is_azido (int a_view, int } if (n1 > 0 && n2 > 0 && n3 > 0 && atom[n3 - 1].neighbor_count == 1 && bond_count > 3) - r = true; + r = istrue; return r; } static boolean is_diazonium (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int bond_count = 0, chg_count = 0, n1 = 0, n2 = 0; if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; n1 = a_ref; chg_count = atom[n1 - 1].formal_charge; memset (nb, 0, sizeof (neighbor_rec)); @@ -5134,24 +5134,24 @@ static boolean is_diazonium (int a_view, } if (n1 > 0 && n2 > 0 && atom[n2 - 1].neighbor_count == 1 && bond_count >= 2 && chg_count > 0) - r = true; + r = istrue; return r; } static boolean is_hydroximino_C (int id) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int a_het = 0; int FORLIM; memset (nb, 0, sizeof (neighbor_rec)); if (id < 1 || id > n_atoms) - return false; + return isfalse; get_neighbors (nb, id); if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) - return false; + return isfalse; FORLIM = atom[id - 1].neighbor_count; for (i = 0; i < FORLIM; i++) { if ((bond[get_bond (id, nb[i]) - 1].btype == 'D' && @@ -5159,16 +5159,16 @@ static boolean is_hydroximino_C (int id) a_het = nb[i]; } if (a_het <= 0) - return false; + return isfalse; memset (nb, 0, sizeof (neighbor_rec)); get_neighbors (nb, a_het); if (strcmp (atom[a_het - 1].element, "N ") || atom[a_het - 1].neighbor_count <= 0) - return false; + return isfalse; FORLIM = atom[a_het - 1].neighbor_count; for (i = 0; i < FORLIM; i++) { if (is_hydroxy (a_het, nb[i])) - r = true; + r = istrue; } return r; } @@ -5176,17 +5176,17 @@ static boolean is_hydroximino_C (int id) static boolean is_hydrazono_C (int id) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int a_het = 0; int FORLIM; memset (nb, 0, sizeof (neighbor_rec)); if (id < 1 || id > n_atoms) - return false; + return isfalse; get_neighbors (nb, id); if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0) - return false; + return isfalse; FORLIM = atom[id - 1].neighbor_count; for (i = 0; i < FORLIM; i++) { if (bond[get_bond (id, nb[i]) - 1].btype == 'D' && @@ -5197,18 +5197,18 @@ static boolean is_hydrazono_C (int id) } } if (a_het <= 0) - return false; + return isfalse; memset (nb, 0, sizeof (neighbor_rec)); get_neighbors (nb, a_het); if (strcmp (atom[a_het - 1].element, "N ") || atom[a_het - 1].neighbor_count <= 0) - return false; + return isfalse; FORLIM = atom[a_het - 1].neighbor_count; for (i = 0; i < FORLIM; i++) { if (is_amino (a_het, nb[i]) || is_alkylamino (a_het, nb[i]) | is_alkylarylamino (a_het, nb[i]) || is_arylamino (a_het, nb[i]) | is_dialkylamino (a_het, nb[i]) || is_diarylamino (a_het, nb[i])) - r = true; + r = istrue; } return r; } @@ -5216,18 +5216,18 @@ static boolean is_hydrazono_C (int id) static boolean is_alkoxycarbonyl (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1].heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (!(is_oxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3)) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { if (is_alkoxy (a_ref, nb[i])) - r = true; + r = istrue; } return r; } @@ -5235,19 +5235,19 @@ static boolean is_alkoxycarbonyl (int a_ static boolean is_aryloxycarbonyl (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (!(is_oxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3)) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { if (is_aryloxy (a_ref, nb[i])) - r = true; + r = istrue; } return r; } @@ -5255,19 +5255,19 @@ static boolean is_aryloxycarbonyl (int a static boolean is_carbamoyl (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (!(is_oxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3)) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { if (!strcmp (atom[nb[i] - 1].atype, "N3 ") || !strcmp (atom[nb[i] - 1].atype, "NAM")) - r = true; + r = istrue; } return r; } @@ -5275,18 +5275,18 @@ static boolean is_carbamoyl (int a_view, static boolean is_alkoxythiocarbonyl (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1].heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (!(is_thioxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3)) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { if (is_alkoxy (a_ref, nb[i])) - r = true; + r = istrue; } return r; } @@ -5294,18 +5294,18 @@ static boolean is_alkoxythiocarbonyl (in static boolean is_aryloxythiocarbonyl (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1].heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (!(is_thioxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3)) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { if (is_aryloxy (a_ref, nb[i])) - r = true; + r = istrue; } return r; } @@ -5313,20 +5313,20 @@ static boolean is_aryloxythiocarbonyl (i static boolean is_thiocarbamoyl (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (!(is_thioxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3)) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { if (!strcmp (atom[nb[i] - 1].atype, "N3 ") || !strcmp (atom[nb[i] - 1].atype, "NAM")) - r = true; + r = istrue; } return r; } @@ -5334,19 +5334,19 @@ static boolean is_thiocarbamoyl (int a_v static boolean is_alkanoyl (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (!(is_oxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3)) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { if (is_alkyl (a_ref, nb[i])) - r = true; + r = istrue; } return r; } @@ -5354,60 +5354,60 @@ static boolean is_alkanoyl (int a_view, static boolean is_aroyl (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (!(is_oxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3)) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); for (i = 0; i <= 1; i++) { if (is_aryl (a_ref, nb[i])) - r = true; + r = istrue; } return r; } static boolean is_acyl (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; if (is_alkanoyl (a_view, a_ref) || is_aroyl (a_view, a_ref)) - r = true; + r = istrue; return r; } static boolean is_acyl_gen (int a_view, int a_ref) { /* new in v0.3j */ - boolean r = false; + boolean r = isfalse; if (is_oxo_C (a_ref)) - r = true; + r = istrue; return r; } static boolean is_acylamino (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int acyl_count = 0; memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); if (is_acyl (a_ref, nb[0])) acyl_count++; if (acyl_count == 1) - r = true; + r = istrue; return r; } @@ -5415,7 +5415,7 @@ static boolean is_subst_acylamino (int a { /* may be substituted _or_ unsubstituted acylamino group! */ int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int acyl_count = 0; int FORLIM; @@ -5423,10 +5423,10 @@ static boolean is_subst_acylamino (int a memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count < 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); FORLIM = atom[a_ref - 1].neighbor_count - 2; for (i = 0; i <= FORLIM; i++) { @@ -5434,14 +5434,14 @@ static boolean is_subst_acylamino (int a acyl_count++; } if (acyl_count > 0) - r = true; + r = istrue; return r; } static boolean is_hydrazino (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int nr_count = 0; int FORLIM; @@ -5449,10 +5449,10 @@ static boolean is_hydrazino (int a_view, memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count < 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); FORLIM = atom[a_ref - 1].neighbor_count - 2; for (i = 0; i <= FORLIM; i++) { /* fixed in v0.3c */ @@ -5460,14 +5460,14 @@ static boolean is_hydrazino (int a_view, nr_count++; } if (nr_count == 1) - r = true; + r = istrue; return r; } static boolean is_nitroso (int a_view, int a_ref) { /* new in v0.3j */ - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int o_count = 0; int a2; @@ -5475,24 +5475,24 @@ static boolean is_nitroso (int a_view, i memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); a2 = nb[0]; if ((strcmp (atom[a2 - 1].element, "O ") == 0) && (bond[get_bond (a_ref, a2) - 1].btype == 'D')) o_count++; if (o_count == 1) - r = true; + r = istrue; return r; } static boolean is_subst_hydrazino (int a_view, int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int nr_count = 0; int a2, FORLIM; @@ -5500,10 +5500,10 @@ static boolean is_subst_hydrazino (int a memset (nb, 0, sizeof (neighbor_rec)); if (!(atom[a_view - 1]. heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))) - return false; + return isfalse; if (strcmp (atom[a_ref - 1].element, "N ") || atom[a_ref - 1].neighbor_count < 2) - return false; + return isfalse; get_nextneighbors (nb, a_ref, a_view); FORLIM = atom[a_ref - 1].neighbor_count - 2; for (i = 0; i <= FORLIM; i++) { @@ -5513,60 +5513,60 @@ static boolean is_subst_hydrazino (int a nr_count++; } if (nr_count == 1) - r = true; + r = istrue; return r; } static boolean is_cyano (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; if (((strcmp (atom[a_view - 1].atype, "C1 ") == 0) && (bond[get_bond (a_view, a_ref) - 1].btype == 'T')) && !strcmp (atom[a_ref - 1].atype, "N1 ") && atom[a_ref - 1].neighbor_count == 1) - r = true; + r = istrue; return r; } static boolean is_cyano_c (int a_ref) { int i; - boolean r = false; + boolean r = isfalse; neighbor_rec nb; int FORLIM; memset (nb, 0, sizeof (neighbor_rec)); if (strcmp (atom[a_ref - 1].atype, "C1 ") || atom[a_ref - 1].neighbor_count <= 0) - return false; + return isfalse; get_neighbors (nb, a_ref); FORLIM = atom[a_ref - 1].neighbor_count; for (i = 0; i < FORLIM; i++) { if (is_cyano (a_ref, nb[i])) - r = true; + r = istrue; } return r; } static boolean is_nitrile (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; str2 nb_el; if (!is_cyano (a_view, a_ref)) - return false; + return isfalse; if (atom[a_view - 1].neighbor_count == 1 && atom[a_view - 1].formal_charge == 0) - return true; + return istrue; /* p2c: checkmol.pas: Note: Eliminated unused assignment statement [338] */ get_nextneighbors (nb, a_view, a_ref); strcpy (nb_el, atom[nb[0] - 1].element); if (!strcmp (nb_el, "C ") || !strcmp (nb_el, "H ") /*|| !strcmp (nb_el, "D ") */ ) /* v0.3n: D */ - r = true; + r = istrue; /* HCN is also a nitrile! */ return r; } @@ -5574,44 +5574,44 @@ static boolean is_nitrile (int a_view, i static boolean is_isonitrile (int a_view, int a_ref) { /* only recognized with CN triple bond! */ - boolean r = false; + boolean r = isfalse; if (((strcmp (atom[a_view - 1].atype, "C1 ") == 0) && (bond[get_bond (a_view, a_ref) - 1].btype == 'T')) && !strcmp (atom[a_ref - 1].atype, "N1 ") && atom[a_ref - 1].neighbor_count == 2 && atom[a_view - 1].neighbor_count == 1) - r = true; + r = istrue; return r; } static boolean is_cyanate (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; if (!is_cyano (a_view, a_ref)) - return false; + return isfalse; if (atom[a_view - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_view, a_ref); if (is_alkoxy (a_view, nb[0]) || is_aryloxy (a_view, nb[0])) - r = true; + r = istrue; return r; } static boolean is_thiocyanate (int a_view, int a_ref) { - boolean r = false; + boolean r = isfalse; neighbor_rec nb; if (!is_cyano (a_view, a_ref)) - return false; + return isfalse; if (atom[a_view - 1].neighbor_count != 2) - return false; + return isfalse; get_nextneighbors (nb, a_view, a_ref); if (is_alkylsulfanyl (a_view, nb[0]) || is_arylsulfanyl (a_view, nb[0])) - r = true; + r = istrue; return r; } @@ -5622,7 +5622,7 @@ static void update_Htotal () int single_count, double_count, triple_count, arom_count, total_bonds, Htotal, nval; /* new in v0.3 */ - boolean diazon = false; /* new in v0.3j */ + boolean diazon = isfalse; /* new in v0.3j */ neighbor_rec nb2; /* new in v0.3j */ int a1, a2, a3; /* new in v0.3j */ int FORLIM, FORLIM1; @@ -5663,7 +5663,7 @@ static void update_Htotal () get_nextneighbors (nb2, a2, a1); a3 = nb2[0]; if ((strcmp (atom[a3 - 1].element, "C ") == 0) && is_diazonium (a3, a2)) - diazon = true; + diazon = istrue; } } } @@ -5818,7 +5818,7 @@ static void update_atypes () strcpy (atom[i].atype, "N2 "); } /* fallback, added in v0.3g */ - if (arom_count > 1 || atom[i].arom == true) /* v0.3n */ + if (arom_count > 1 || atom[i].arom == istrue) /* v0.3n */ strcpy (atom[i].atype, "NAR"); if (triple_count == 0 && double_count == 0) { if (atom[i].formal_charge == 0) { @@ -5878,7 +5878,7 @@ static void chk_arom () memset (testring, 0, sizeof (ringpath_type)); for (j = 0; j < ring_size; j++) testring[j] = ring[i][j]; - cumul = false; + cumul = isfalse; n_sb = 0; n_db = 0; n_ar = 0; @@ -5900,25 +5900,25 @@ static void chk_arom () if (bt_fw == 'A') n_ar++; if (bt_fw != 'A' && bt_bk == bt_fw) - cumul = true; + cumul = istrue; a_prev = a_ref; } - if (n_ar == 6 || (n_sb == 3 && n_db == 3 && cumul == false)) { + if (n_ar == 6 || (n_sb == 3 && n_db == 3 && cumul == isfalse)) { /* this ring is aromatic */ a_prev = testring[ring_size - 1]; for (j = 0; j < ring_size; j++) { a_ref = testring[j]; b_bk = get_bond (a_prev, a_ref); - bond[b_bk - 1].arom = true; + bond[b_bk - 1].arom = istrue; a_prev = a_ref; } - ringprop[i].arom = true; + ringprop[i].arom = istrue; } } } FORLIM = n_rings; for (i = 1; i <= FORLIM; i++) { - if (ringprop[i - 1].arom == false) { + if (ringprop[i - 1].arom == isfalse) { /* do the hard work only for those rings which are not yet flagged aromatic */ memset (testring, 0, sizeof (ringpath_type)); ring_size = ringprop[i - 1].size; /* v0.3j */ @@ -5927,7 +5927,7 @@ static void chk_arom () pi_count = 0; arom_pi_diff = 0; /* v0.3j */ /* p2c: checkmol.pas: Note: Eliminated unused assignment statement [338] */ - ko = false; + ko = isfalse; a_prev = testring[ring_size - 1]; for (j = 1; j <= ring_size; j++) { a_ref = testring[j - 1]; @@ -5941,28 +5941,28 @@ static void chk_arom () bt_fw = bond[b_fw - 1].btype; ar_bk = bond[b_bk - 1].arom; ar_fw = bond[b_fw - 1].arom; - if (bt_bk == 'S' && bt_fw == 'S' && ar_bk == false && ar_fw == false) { + if (bt_bk == 'S' && bt_fw == 'S' && ar_bk == isfalse && ar_fw == isfalse) { /* first, assume the worst case (interrupted conjugation) */ - conj_intr = true; + conj_intr = istrue; /* conjugation can be restored by hetero atoms */ if (!strcmp (atom[a_ref - 1].atype, "O3 ") || !strcmp (atom[a_ref - 1].atype, "S3 ") || !strcmp (atom[a_ref - 1].element, "N ") || !strcmp (atom[a_ref - 1].element, "SE")) { - conj_intr = false; + conj_intr = isfalse; pi_count += 2; /* lone pair adds for 2 pi electrons */ } /* conjugation can be restored by a formal charge at a methylene group */ if (!strcmp (atom[a_ref - 1].element, "C ") && atom[a_ref - 1].formal_charge != 0) { - conj_intr = false; + conj_intr = isfalse; pi_count -= atom[a_ref - 1].formal_charge; /* neg. charge increases pi_count! */ } /* conjugation can be restored by carbonyl groups etc. */ if (is_oxo_C (a_ref) || is_thioxo_C (a_ref) | is_exocyclic_imino_C (a_ref, i)) - conj_intr = false; + conj_intr = isfalse; /* conjugation can be restored by exocyclic C=C double bond, */ /* adds 2 pi electrons to 5-membered rings, not to 7-membered rings (CAUTION!) */ /* apply only to non-aromatic exocyclic C=C bonds */ @@ -5971,21 +5971,21 @@ static void chk_arom () b_exo = get_bond (a_ref, exo_mC); /* v0.3j */ ar_exo = bond[b_exo - 1].arom; if (((ring_size - 1) & 3) == 0) { /* 5-membered rings and related */ - conj_intr = false; + conj_intr = isfalse; pi_count += 2; } else { if (!ar_exo) - conj_intr = false; + conj_intr = isfalse; } } /* 7-membered rings and related */ /* if conjugation is still interrupted ==> knock-out */ if (conj_intr) - ko = true; + ko = istrue; } else { - if (bt_bk == 'S' && bt_fw == 'S' && ar_bk == true && ar_fw == true) { + if (bt_bk == 'S' && bt_fw == 'S' && ar_bk == istrue && ar_fw == istrue) { if (!strcmp (atom[a_ref - 1].atype, "O3 ") || !strcmp (atom[a_ref - 1].atype, "S3 ") || !strcmp (atom[a_ref - 1].element, "N ") || @@ -6006,8 +6006,8 @@ static void chk_arom () } else { pi_count++; /* v0.3j; adjustment for bridgehead N: see below */ - if (bt_bk == 'S' && bt_fw == 'S' && ((ar_bk == true && ar_fw == false) || - (ar_bk == false && ar_fw == true))) { + if (bt_bk == 'S' && bt_fw == 'S' && ((ar_bk == istrue && ar_fw == isfalse) || + (ar_bk == isfalse && ar_fw == istrue))) { /* v0.3j; if a bridgehead N were not aromatic, it could */ /* contribute 2 pi electrons --> try also this variant */ /* (example: CAS 32278-54-9) */ @@ -6029,12 +6029,12 @@ static void chk_arom () if (labs (ring_size - pi_count) < 2 && (((pi_count - 2) & 3) == 0 || ((pi_count + arom_pi_diff - 2) & 3) == 0)) { /* this ring is aromatic */ - ringprop[i - 1].arom = true; + ringprop[i - 1].arom = istrue; /* now mark _all_ bonds in the ring as aromatic */ a_prev = testring[ring_size - 1]; for (j = 0; j < ring_size; j++) { a_ref = testring[j]; - bond[get_bond (a_prev, a_ref) - 1].arom = true; + bond[get_bond (a_prev, a_ref) - 1].arom = istrue; a_prev = a_ref; } } @@ -6047,8 +6047,8 @@ static void chk_arom () if (bond[i].arom) { a1 = bond[i].a1; /* v0.3n */ a2 = bond[i].a2; /* v0.3n */ - atom[a1 - 1].arom = true; - atom[a2 - 1].arom = true; + atom[a1 - 1].arom = istrue; + atom[a2 - 1].arom = istrue; /* v0.3n: update atom types if applicable (C and N) */ if (!strcmp (atom[a1 - 1].element, "C ")) strcpy (atom[a1 - 1].atype, "CAR"); @@ -6067,16 +6067,16 @@ static void chk_arom () memcpy (testring, ring[i], sizeof (ringpath_type)); /*ring_size := path_length(testring); */ ring_size = ringprop[i].size; /* v0.3j */ - aromatic = true; - aromatic_bt = true; /* v0.3n */ + aromatic = istrue; + aromatic_bt = istrue; /* v0.3n */ a_prev = testring[ring_size - 1]; for (j = 0; j < ring_size; j++) { a_ref = testring[j]; b = get_bond (a_prev, a_ref); /* v0.3n */ if (!bond[b - 1].arom) - aromatic = false; + aromatic = isfalse; if (bond[b - 1].btype != 'A') /* v0.3n */ - aromatic_bt = false; + aromatic_bt = isfalse; a_prev = a_ref; } if (aromatic_bt && !aromatic) { /* v0.3n: update aromaticity flag */ @@ -6084,19 +6084,19 @@ static void chk_arom () for (j = 0; j < ring_size; j++) { a_ref = testring[j]; b = get_bond (a_prev, a_ref); - bond[b - 1].arom = true; + bond[b - 1].arom = istrue; if (!strcmp (atom[a_ref - 1].element, "C ")) strcpy (atom[a_ref - 1].atype, "CAR"); if (!strcmp (atom[a_ref - 1].element, "N ")) strcpy (atom[a_ref - 1].atype, "NAR"); a_prev = a_ref; } - aromatic = true; + aromatic = istrue; } /* end v0.3n block */ if (aromatic) - ringprop[i].arom = true; + ringprop[i].arom = istrue; else - ringprop[i].arom = false; + ringprop[i].arom = isfalse; } } @@ -6148,7 +6148,7 @@ static void write_mol () FORLIM = n_rings; for (i = 0; i < FORLIM; i++) { printf ("ring %d: ", i + 1); - /*aromatic := true; */ + /*aromatic := istrue; */ memset (testring, 0, sizeof (ringpath_type)); ring_size = ringprop[i].size; /* v0.3j */ /*for j := 1 to max_ringsize do if ring^[i,j] > 0 then testring[j] := ring^[i,j]; */ @@ -6159,7 +6159,7 @@ static void write_mol () for (j = 0; j < ring_size; j++) { printf ("%d ", testring[j]); /*a_ref := testring[j]; */ - /*if (not bond^[get_bond(a_prev,a_ref)].arom) then aromatic := false; */ + /*if (not bond^[get_bond(a_prev,a_ref)].arom) then aromatic := isfalse; */ /*a_prev := a_ref; */ } /*if aromatic then write(' (aromatic)'); */ @@ -6217,7 +6217,7 @@ static void write_needle_mol () return; FORLIM = ndl_n_rings; for (i = 0; i < FORLIM; i++) { - aromatic = true; + aromatic = istrue; memset (testring, 0, sizeof (ringpath_type)); for (j = 0; j < max_ringsize; j++) { if (ndl_ring[i][j] > 0) @@ -6230,7 +6230,7 @@ static void write_needle_mol () printf ("%d ", testring[j]); a_ref = testring[j]; if (!ndl_bond[get_ndl_bond (a_prev, a_ref) - 1].arom) /* v0.3k */ - aromatic = false; + aromatic = isfalse; a_prev = a_ref; } if (aromatic) printf (" (aromatic)"); @@ -6276,39 +6276,39 @@ static void chk_so2_deriv (int a_ref) } } if (het_count == 2) { /* sulfuric acid derivative */ - fg[fg_sulfuric_acid_deriv - 1] = true; + fg[fg_sulfuric_acid_deriv - 1] = istrue; if (o_count == 2) { if (or_count == 0) - fg[fg_sulfuric_acid - 1] = true; + fg[fg_sulfuric_acid - 1] = istrue; if (or_count == 1) - fg[fg_sulfuric_acid_monoester - 1] = true; + fg[fg_sulfuric_acid_monoester - 1] = istrue; if (or_count == 2) - fg[fg_sulfuric_acid_diester - 1] = true; + fg[fg_sulfuric_acid_diester - 1] = istrue; } if (o_count == 1) { if (or_count == 1 && n_count == 1) - fg[fg_sulfuric_acid_amide_ester - 1] = true; + fg[fg_sulfuric_acid_amide_ester - 1] = istrue; if (or_count == 0 && n_count == 1) - fg[fg_sulfuric_acid_amide - 1] = true; + fg[fg_sulfuric_acid_amide - 1] = istrue; } if (n_count == 2) - fg[fg_sulfuric_acid_diamide - 1] = true; + fg[fg_sulfuric_acid_diamide - 1] = istrue; if (hal_count > 0) - fg[fg_sulfuryl_halide - 1] = true; + fg[fg_sulfuryl_halide - 1] = istrue; } if (het_count == 1 && c_count == 1) { /* sulfonic acid derivative */ - fg[fg_sulfonic_acid_deriv - 1] = true; + fg[fg_sulfonic_acid_deriv - 1] = istrue; if (o_count == 1 && or_count == 0) - fg[fg_sulfonic_acid - 1] = true; + fg[fg_sulfonic_acid - 1] = istrue; if (o_count == 1 && or_count == 1) - fg[fg_sulfonic_acid_ester - 1] = true; + fg[fg_sulfonic_acid_ester - 1] = istrue; if (n_count == 1) - fg[fg_sulfonamide - 1] = true; + fg[fg_sulfonamide - 1] = istrue; if (hal_count == 1) - fg[fg_sulfonyl_halide - 1] = true; + fg[fg_sulfonyl_halide - 1] = istrue; } if (het_count == 0 && c_count == 2) /* sulfone */ - fg[fg_sulfone - 1] = true; + fg[fg_sulfone - 1] = istrue; } static void chk_p_deriv (int a_ref) @@ -6351,49 +6351,49 @@ static void chk_p_deriv (int a_ref) !strcmp (atom[a_ref - 1].atype, "P4 ")) { if (!strcmp (dbl_het, "O ")) { if (c_count == 0) { - fg[fg_phosphoric_acid_deriv - 1] = true; + fg[fg_phosphoric_acid_deriv - 1] = istrue; if (oh_count == 3) - fg[fg_phosphoric_acid - 1] = true; + fg[fg_phosphoric_acid - 1] = istrue; if (or_count > 0) - fg[fg_phosphoric_acid_ester - 1] = true; + fg[fg_phosphoric_acid_ester - 1] = istrue; if (hal_count > 0) - fg[fg_phosphoric_acid_halide - 1] = true; + fg[fg_phosphoric_acid_halide - 1] = istrue; if (n_count > 0) - fg[fg_phosphoric_acid_amide - 1] = true; + fg[fg_phosphoric_acid_amide - 1] = istrue; } if (c_count == 1) { - fg[fg_phosphonic_acid_deriv - 1] = true; + fg[fg_phosphonic_acid_deriv - 1] = istrue; if (oh_count == 2) - fg[fg_phosphonic_acid - 1] = true; + fg[fg_phosphonic_acid - 1] = istrue; if (or_count > 0) - fg[fg_phosphonic_acid_ester - 1] = true; - /*if (hal_count > 0) then fg[fg_phosphonic_acid_halide] := true; */ - /*if (n_count > 0) then fg[fg_phosphonic_acid_amide] := true; */ + fg[fg_phosphonic_acid_ester - 1] = istrue; + /*if (hal_count > 0) then fg[fg_phosphonic_acid_halide] := istrue; */ + /*if (n_count > 0) then fg[fg_phosphonic_acid_amide] := istrue; */ } if (c_count == 3) - fg[fg_phosphinoxide - 1] = true; + fg[fg_phosphinoxide - 1] = istrue; } if (!strcmp (dbl_het, "S ")) { if (c_count == 0) { - fg[fg_thiophosphoric_acid_deriv - 1] = true; + fg[fg_thiophosphoric_acid_deriv - 1] = istrue; if (oh_count == 3) - fg[fg_thiophosphoric_acid - 1] = true; + fg[fg_thiophosphoric_acid - 1] = istrue; if (or_count > 0) - fg[fg_thiophosphoric_acid_ester - 1] = true; + fg[fg_thiophosphoric_acid_ester - 1] = istrue; if (hal_count > 0) - fg[fg_thiophosphoric_acid_halide - 1] = true; + fg[fg_thiophosphoric_acid_halide - 1] = istrue; if (n_count > 0) - fg[fg_thiophosphoric_acid_amide - 1] = true; + fg[fg_thiophosphoric_acid_amide - 1] = istrue; } } } - /* if (atom^[a_ref].atype = 'P4 ') then fg[fg_phosphoric_acid_deriv] := true; */ + /* if (atom^[a_ref].atype = 'P4 ') then fg[fg_phosphoric_acid_deriv] := istrue; */ if (strcmp (atom[a_ref - 1].atype, "P3 ")) /* changed P3D into P3 in v0.3b */ return; if (c_count == 3 && het_count == 0) - fg[fg_phosphine - 1] = true; + fg[fg_phosphine - 1] = istrue; if (c_count == 3 && oh_count == 1) - fg[fg_phosphinoxide - 1] = true; + fg[fg_phosphinoxide - 1] = istrue; } static void chk_b_deriv (int a_ref) @@ -6436,11 +6436,11 @@ static void chk_b_deriv (int a_ref) /* fixed in v0.3b */ if (c_count != 1 || het_count != 2) return; - fg[fg_boronic_acid_deriv - 1] = true; + fg[fg_boronic_acid_deriv - 1] = istrue; if (oh_count == 2) - fg[fg_boronic_acid - 1] = true; + fg[fg_boronic_acid - 1] = istrue; if (or_count > 0) - fg[fg_boronic_acid_ester - 1] = true; + fg[fg_boronic_acid_ester - 1] = istrue; } static void chk_ammon (int a_ref) @@ -6499,14 +6499,14 @@ static void chk_ammon (int a_ref) bo_sum += 1.5; } /* v0.3k: corrected end of "for ..." loop */ if (het_count == 0 && r_count == 4) - fg[fg_quart_ammonium - 1] = true; + fg[fg_quart_ammonium - 1] = istrue; if (het_count != 1 || atom[a_ref - 1].neighbor_count < 3) return; if (o_count == 1 && or_count == 0 && bo_sum > 3) - fg[fg_n_oxide - 1] = true; /* finds only aliphatic N-oxides! */ + fg[fg_n_oxide - 1] = istrue; /* finds only aliphatic N-oxides! */ if (((o_count == 1 && or_count == 1) || o_count == 0) && - atom[a_ref - 1].arom == true) - fg[fg_quart_ammonium - 1] = true; + atom[a_ref - 1].arom == istrue) + fg[fg_quart_ammonium - 1] = istrue; } static void swap_atoms (int *a1, int *a2) @@ -6559,8 +6559,8 @@ static void chk_imine (int a_ref, int a_ /* v0.3k */ if (atom[a_view - 1].neighbor_count == 1) { - if (atom[a_ref - 1].arom == false) - fg[fg_imine - 1] = true; + if (atom[a_ref - 1].arom == isfalse) + fg[fg_imine - 1] = istrue; return; } memset (nb, 0, sizeof (neighbor_rec)); @@ -6581,7 +6581,7 @@ static void chk_imine (int a_ref, int a_ } if ((!strcmp (nb_el, "O ") && atom[nb[i] - 1].neighbor_count == - 1) && (bond[get_bond (a_view, nb[i]) - 1].arom == false)) + 1) && (bond[get_bond (a_view, nb[i]) - 1].arom == isfalse)) /* v0.3k */ o_count++; } @@ -6594,7 +6594,7 @@ static void chk_imine (int a_ref, int a_ } if ((!strcmp (nb_el, "O ") && atom[nb[i] - 1].neighbor_count == 1) && - (bond[get_bond (a_view, nb[i]) - 1].arom == false)) + (bond[get_bond (a_view, nb[i]) - 1].arom == isfalse)) /* v0.3k */ o_count++; } @@ -6602,24 +6602,24 @@ static void chk_imine (int a_ref, int a_ if (c_count == 1) { if ((is_alkyl (a_view, a_c) || is_aryl (a_view, a_c) | is_alkenyl (a_view, a_c) || is_alkynyl (a_view, a_c)) - && atom[a_ref - 1].arom == false && het_count == 0) + && atom[a_ref - 1].arom == isfalse && het_count == 0) /* v0.3k */ - fg[fg_imine - 1] = true; + fg[fg_imine - 1] = istrue; } if (het_count == 1) { strcpy (nb_el, atom[a_het - 1].element); if (!strcmp (nb_el, "O ")) { if (is_hydroxy (a_view, a_het)) - fg[fg_oxime - 1] = true; + fg[fg_oxime - 1] = istrue; if (is_alkoxy (a_view, a_het) || is_aryloxy (a_view, a_het) | is_alkenyloxy (a_view, a_het) || is_alkynyloxy (a_view, a_het)) - fg[fg_oxime_ether - 1] = true; + fg[fg_oxime_ether - 1] = istrue; } if (!strcmp (nb_el, "N ")) { if (is_amino (a_view, a_het) || is_alkylamino (a_view, a_het) | is_dialkylamino (a_view, a_het) || is_alkylarylamino (a_view,a_het) | is_arylamino (a_view, a_het) || is_diarylamino (a_view, a_het)) - fg[fg_hydrazone - 1] = true; + fg[fg_hydrazone - 1] = istrue; else { memset (nb, 0, sizeof (neighbor_rec)); get_neighbors (nb, a_het); @@ -6628,9 +6628,9 @@ static void chk_imine (int a_ref, int a_ for (i = 0; i < FORLIM; i++) { if (nb[i] != a_view) { if (is_carbamoyl (a_het, nb[i])) - fg[fg_semicarbazone - 1] = true; + fg[fg_semicarbazone - 1] = istrue; if (is_thiocarbamoyl (a_het, nb[i])) - fg[fg_thiosemicarbazone - 1] = true; + fg[fg_thiosemicarbazone - 1] = istrue; } } } @@ -6639,7 +6639,7 @@ static void chk_imine (int a_ref, int a_ } /* v0.3k: nitro groups in "azi" form */ /* check for semicarbazone or thiosemicarbazone */ if (het_count == 2 && o_count == 2) - fg[fg_nitro_compound - 1] = true; + fg[fg_nitro_compound - 1] = istrue; } static void chk_carbonyl_deriv (int a_view, int a_ref) @@ -6675,31 +6675,31 @@ static void chk_carbonyl_deriv (int a_vi } /* new in v0.3b */ if (is_oxo_C (a_view)) { - fg[fg_carbonyl - 1] = true; + fg[fg_carbonyl - 1] = istrue; if (c_count + cn_count < 2) { /* new in v0.3b (detection of ketenes) */ if (n_db <= 1) - fg[fg_aldehyde - 1] = true; + fg[fg_aldehyde - 1] = istrue; else - fg[fg_ketene - 1] = true; + fg[fg_ketene - 1] = istrue; } if (c_count == 2) { if (atom[a_view - 1].arom) - fg[fg_oxohetarene - 1] = true; + fg[fg_oxohetarene - 1] = istrue; else - fg[fg_ketone - 1] = true; + fg[fg_ketone - 1] = istrue; } if (cn_count > 0) - fg[fg_acyl_cyanide - 1] = true; + fg[fg_acyl_cyanide - 1] = istrue; } if (is_thioxo_C (a_view)) { - fg[fg_thiocarbonyl - 1] = true; + fg[fg_thiocarbonyl - 1] = istrue; if (c_count < 2) - fg[fg_thioaldehyde - 1] = true; + fg[fg_thioaldehyde - 1] = istrue; if (c_count == 2) { if (atom[a_view - 1].arom) - fg[fg_thioxohetarene - 1] = true; + fg[fg_thioxohetarene - 1] = istrue; else - fg[fg_thioketone - 1] = true; + fg[fg_thioketone - 1] = istrue; } } if (is_imino_C (a_view)) @@ -6738,231 +6738,231 @@ static void chk_carboxyl_deriv (int a_vi } if (is_oxo_C (a_view)) { if (o_count == 1) { /* anhydride is checked somewhere else */ - if (bond[get_bond (a_view, a_o) - 1].arom == false) - fg[fg_carboxylic_acid_deriv - 1] = true; + if (bond[get_bond (a_view, a_o) - 1].arom == isfalse) + fg[fg_carboxylic_acid_deriv - 1] = istrue; if (is_hydroxy (a_view, a_o)) { if (atom[a_o - 1].formal_charge == 0) - fg[fg_carboxylic_acid - 1] = true; + fg[fg_carboxylic_acid - 1] = istrue; if (atom[a_o - 1].formal_charge == -1) - fg[fg_carboxylic_acid_salt - 1] = true; + fg[fg_carboxylic_acid_salt - 1] = istrue; } if (is_alkoxy (a_view, a_o) || is_aryloxy (a_view, a_o) | is_alkenyloxy (a_view, a_o) || is_alkynyloxy (a_view, a_o)) { - if (bond[get_bond (a_view, a_o) - 1].arom == false) - fg[fg_carboxylic_acid_ester - 1] = true; + if (bond[get_bond (a_view, a_o) - 1].arom == isfalse) + fg[fg_carboxylic_acid_ester - 1] = istrue; if (bond[get_bond (a_view, a_o) - 1].ring_count > 0) { - if (bond[get_bond (a_view, a_o) - 1].arom == true) { - /*fg[fg_lactone_heteroarom] := true else fg[fg_lactone] := true; */ - fg[fg_oxohetarene - 1] = true; + if (bond[get_bond (a_view, a_o) - 1].arom == istrue) { + /*fg[fg_lactone_heteroarom] := istrue else fg[fg_lactone] := istrue; */ + fg[fg_oxohetarene - 1] = istrue; } else - fg[fg_lactone - 1] = true; + fg[fg_lactone - 1] = istrue; } } } if (n_count == 1) { - if (bond[get_bond (a_view, a_n) - 1].arom == false) - fg[fg_carboxylic_acid_deriv - 1] = true; + if (bond[get_bond (a_view, a_n) - 1].arom == isfalse) + fg[fg_carboxylic_acid_deriv - 1] = istrue; else { - /*fg[fg_lactam_heteroarom] := true; (* catches also pyridazines, 1,2,3-triazines, etc. */ - fg[fg_oxohetarene - 1] = true; + /*fg[fg_lactam_heteroarom] := istrue; (* catches also pyridazines, 1,2,3-triazines, etc. */ + fg[fg_oxohetarene - 1] = istrue; } if (is_amino (a_view, a_n) || (!strcmp (atom[a_n - 1].atype, "NAM") && atom[a_n - 1].neighbor_count == 1)) { - fg[fg_carboxylic_acid_amide - 1] = true; - fg[fg_carboxylic_acid_prim_amide - 1] = true; + fg[fg_carboxylic_acid_amide - 1] = istrue; + fg[fg_carboxylic_acid_prim_amide - 1] = istrue; } /*if (is_alkylamino(a_view,a_n)) or (is_arylamino(a_view,a_n)) then */ if (is_C_monosubst_amino (a_view, a_n) && (!is_subst_acylamino (a_view, a_n))) { /* v0.3j */ - if (bond[get_bond (a_view, a_n) - 1].arom == false) - fg[fg_carboxylic_acid_amide - 1] = true; - if (bond[get_bond (a_view, a_n) - 1].arom == false) - fg[fg_carboxylic_acid_sec_amide - 1] = true; + if (bond[get_bond (a_view, a_n) - 1].arom == isfalse) + fg[fg_carboxylic_acid_amide - 1] = istrue; + if (bond[get_bond (a_view, a_n) - 1].arom == isfalse) + fg[fg_carboxylic_acid_sec_amide - 1] = istrue; if (bond[get_bond (a_view, a_n) - 1].ring_count > 0) { - if (bond[get_bond (a_view, a_n) - 1].arom == true) { - /*fg[fg_lactam_heteroarom] := true else */ - fg[fg_oxohetarene - 1] = true; + if (bond[get_bond (a_view, a_n) - 1].arom == istrue) { + /*fg[fg_lactam_heteroarom] := istrue else */ + fg[fg_oxohetarene - 1] = istrue; } else - fg[fg_lactam - 1] = true; + fg[fg_lactam - 1] = istrue; } } /*if (is_dialkylamino(a_view,a_n)) or (is_alkylarylamino(a_view,a_n)) or */ /* (is_diarylamino(a_view,a_n)) then */ if (is_C_disubst_amino (a_view, a_n) & (!is_subst_acylamino (a_view, a_n))) { /* v0.3j */ - if (bond[get_bond (a_view, a_n) - 1].arom == false) - fg[fg_carboxylic_acid_amide - 1] = true; - if (bond[get_bond (a_view, a_n) - 1].arom == false) - fg[fg_carboxylic_acid_tert_amide - 1] = true; + if (bond[get_bond (a_view, a_n) - 1].arom == isfalse) + fg[fg_carboxylic_acid_amide - 1] = istrue; + if (bond[get_bond (a_view, a_n) - 1].arom == isfalse) + fg[fg_carboxylic_acid_tert_amide - 1] = istrue; if (bond[get_bond (a_view, a_n) - 1].ring_count > 0) { - if (bond[get_bond (a_view, a_n) - 1].arom == true) { - /*fg[fg_lactam_heteroarom] := true else */ - fg[fg_oxohetarene - 1] = true; + if (bond[get_bond (a_view, a_n) - 1].arom == istrue) { + /*fg[fg_lactam_heteroarom] := istrue else */ + fg[fg_oxohetarene - 1] = istrue; } else - fg[fg_lactam - 1] = true; + fg[fg_lactam - 1] = istrue; } } if (is_hydroxylamino (a_view, a_n)) - fg[fg_hydroxamic_acid - 1] = true; + fg[fg_hydroxamic_acid - 1] = istrue; if (is_hydrazino (a_view, a_n)) - fg[fg_carboxylic_acid_hydrazide - 1] = true; + fg[fg_carboxylic_acid_hydrazide - 1] = istrue; if (is_azido (a_view, a_n)) - fg[fg_carboxylic_acid_azide - 1] = true; + fg[fg_carboxylic_acid_azide - 1] = istrue; } if (s_count == 1) { /* anhydride is checked somewhere else */ - if (bond[get_bond (a_view, a_s) - 1].arom == false) - fg[fg_thiocarboxylic_acid_deriv - 1] = true; + if (bond[get_bond (a_view, a_s) - 1].arom == isfalse) + fg[fg_thiocarboxylic_acid_deriv - 1] = istrue; if (is_sulfanyl (a_view, a_s)) - fg[fg_thiocarboxylic_acid - 1] = true; + fg[fg_thiocarboxylic_acid - 1] = istrue; if (is_alkylsulfanyl (a_view, a_s) || is_arylsulfanyl (a_view, a_s)) { - if (bond[get_bond (a_view, a_s) - 1].arom == false) - fg[fg_thiocarboxylic_acid_ester - 1] = true; + if (bond[get_bond (a_view, a_s) - 1].arom == isfalse) + fg[fg_thiocarboxylic_acid_ester - 1] = istrue; if (bond[get_bond (a_view, a_s) - 1].ring_count > 0) { - if (bond[get_bond (a_view, a_s) - 1].arom == true) { - /*fg[fg_thiolactone_heteroarom] := true else fg[fg_thiolactone] := true; */ - fg[fg_oxohetarene - 1] = true; + if (bond[get_bond (a_view, a_s) - 1].arom == istrue) { + /*fg[fg_thiolactone_heteroarom] := istrue else fg[fg_thiolactone] := istrue; */ + fg[fg_oxohetarene - 1] = istrue; } else - fg[fg_thiolactone - 1] = true; + fg[fg_thiolactone - 1] = istrue; } } } } /* end Oxo-C */ if (is_thioxo_C (a_view)) { - /* fg[fg_thiocarboxylic_acid_deriv] := true; */ + /* fg[fg_thiocarboxylic_acid_deriv] := istrue; */ if (o_count == 1) { /* anhydride is checked somewhere else */ - if (bond[get_bond (a_view, a_o) - 1].arom == false) - fg[fg_thiocarboxylic_acid_deriv - 1] = true; + if (bond[get_bond (a_view, a_o) - 1].arom == isfalse) + fg[fg_thiocarboxylic_acid_deriv - 1] = istrue; if (is_hydroxy (a_view, a_o)) - fg[fg_thiocarboxylic_acid - 1] = true; /* fixed in v0.3c */ + fg[fg_thiocarboxylic_acid - 1] = istrue; /* fixed in v0.3c */ if (is_alkoxy (a_view, a_o) || is_aryloxy (a_view, a_o)) { - if (bond[get_bond (a_view, a_s) - 1].arom == false) - fg[fg_thiocarboxylic_acid_ester - 1] = true; + if (bond[get_bond (a_view, a_s) - 1].arom == isfalse) + fg[fg_thiocarboxylic_acid_ester - 1] = istrue; if (bond[get_bond (a_view, a_o) - 1].ring_count > 0) { - if (bond[get_bond (a_view, a_o) - 1].arom == true) { - /*fg[fg_thiolactone_heteroarom] := true else fg[fg_thiolactone] := true; */ - fg[fg_thioxohetarene - 1] = true; + if (bond[get_bond (a_view, a_o) - 1].arom == istrue) { + /*fg[fg_thiolactone_heteroarom] := istrue else fg[fg_thiolactone] := istrue; */ + fg[fg_thioxohetarene - 1] = istrue; } else - fg[fg_thiolactone - 1] = true; + fg[fg_thiolactone - 1] = istrue; } } } if (n_count == 1) { - if (bond[get_bond (a_view, a_n) - 1].arom == false) - fg[fg_thiocarboxylic_acid_deriv - 1] = true; + if (bond[get_bond (a_view, a_n) - 1].arom == isfalse) + fg[fg_thiocarboxylic_acid_deriv - 1] = istrue; else { - /*fg[fg_thiolactam_heteroarom] := true; (* catches also pyridazines, 1,2,3-triazines, etc. */ - fg[fg_thioxohetarene - 1] = true; + /*fg[fg_thiolactam_heteroarom] := istrue; (* catches also pyridazines, 1,2,3-triazines, etc. */ + fg[fg_thioxohetarene - 1] = istrue; } /* catches also pyridazines, 1,2,3-triazines, etc. */ if (is_amino (a_view, a_n)){ - fg[fg_thiocarboxylic_acid_amide - 1] = true; - /* fg[fg_thiocarboxylic_acid_prim_amide] := true; */ + fg[fg_thiocarboxylic_acid_amide - 1] = istrue; + /* fg[fg_thiocarboxylic_acid_prim_amide] := istrue; */ } /*if (is_alkylamino(a_view,a_n)) or (is_arylamino(a_view,a_n)) then */ if (is_C_monosubst_amino (a_view, a_n) & (!is_subst_acylamino (a_view, a_n))) { /* v0.3j */ - if (bond[get_bond (a_view, a_n) - 1].arom == false) - fg[fg_thiocarboxylic_acid_amide - 1] = true; - /*fg[fg_thiocarboxylic_acid_sec_amide] := true; */ + if (bond[get_bond (a_view, a_n) - 1].arom == isfalse) + fg[fg_thiocarboxylic_acid_amide - 1] = istrue; + /*fg[fg_thiocarboxylic_acid_sec_amide] := istrue; */ if (bond[get_bond (a_view, a_n) - 1].ring_count > 0) { - if (bond[get_bond (a_view, a_n) - 1].arom == true) { - /*fg[fg_thiolactam_heteroarom] := true else fg[fg_thiolactam] := true; */ - fg[fg_thioxohetarene - 1] = true; + if (bond[get_bond (a_view, a_n) - 1].arom == istrue) { + /*fg[fg_thiolactam_heteroarom] := istrue else fg[fg_thiolactam] := istrue; */ + fg[fg_thioxohetarene - 1] = istrue; } else - fg[fg_thiolactam - 1] = true; + fg[fg_thiolactam - 1] = istrue; } } /*if (is_dialkylamino(a_view,a_n)) or (is_alkylarylamino(a_view,a_n)) or */ /* (is_diarylamino(a_view,a_n)) then */ if (is_C_disubst_amino (a_view, a_n) & (!is_subst_acylamino (a_view, a_n))) { /* v0.3j */ - if (bond[get_bond (a_view, a_n) - 1].arom == false) - fg[fg_thiocarboxylic_acid_amide - 1] = true; - /*fg[fg_thiocarboxylic_acid_tert_amide] := true; */ + if (bond[get_bond (a_view, a_n) - 1].arom == isfalse) + fg[fg_thiocarboxylic_acid_amide - 1] = istrue; + /*fg[fg_thiocarboxylic_acid_tert_amide] := istrue; */ if (bond[get_bond (a_view, a_n) - 1].ring_count > 0) { - if (bond[get_bond (a_view, a_n) - 1].arom == true) { - /*fg[fg_thiolactam_heteroarom] := true else fg[fg_thiolactam] := true; */ - fg[fg_thioxohetarene - 1] = true; + if (bond[get_bond (a_view, a_n) - 1].arom == istrue) { + /*fg[fg_thiolactam_heteroarom] := istrue else fg[fg_thiolactam] := istrue; */ + fg[fg_thioxohetarene - 1] = istrue; } else - fg[fg_thiolactam - 1] = true; + fg[fg_thiolactam - 1] = istrue; } } } if (s_count == 1) { /* anhydride is checked somewhere else */ - if (bond[get_bond (a_view, a_s) - 1].arom == false) - fg[fg_thiocarboxylic_acid_deriv - 1] = true; + if (bond[get_bond (a_view, a_s) - 1].arom == isfalse) + fg[fg_thiocarboxylic_acid_deriv - 1] = istrue; if (is_sulfanyl (a_view, a_s)) - fg[fg_thiocarboxylic_acid - 1] = true; + fg[fg_thiocarboxylic_acid - 1] = istrue; if (is_alkylsulfanyl (a_view, a_s) || is_arylsulfanyl (a_view, a_s)) { - if (bond[get_bond (a_view, a_s) - 1].arom == false) - fg[fg_thiocarboxylic_acid_ester - 1] = true; + if (bond[get_bond (a_view, a_s) - 1].arom == isfalse) + fg[fg_thiocarboxylic_acid_ester - 1] = istrue; if (bond[get_bond (a_view, a_s) - 1].ring_count > 0) { - if (bond[get_bond (a_view, a_s) - 1].arom == true) { - /*fg[fg_thiolactone_heteroarom] := true else fg[fg_thiolactone] := true; */ - fg[fg_thioxohetarene - 1] = true; + if (bond[get_bond (a_view, a_s) - 1].arom == istrue) { + /*fg[fg_thiolactone_heteroarom] := istrue else fg[fg_thiolactone] := istrue; */ + fg[fg_thioxohetarene - 1] = istrue; } else - fg[fg_thiolactone - 1] = true; + fg[fg_thiolactone - 1] = istrue; } } } } /* end Thioxo-C */ - if (is_true_imino_C (a_view)) { + if (is_istrue_imino_C (a_view)) { if (o_count == 1) { - if (bond[get_bond (a_view, a_o) - 1].arom == false) - fg[fg_carboxylic_acid_deriv - 1] = true; + if (bond[get_bond (a_view, a_o) - 1].arom == isfalse) + fg[fg_carboxylic_acid_deriv - 1] = istrue; if (is_alkoxy (a_view, a_o) || is_aryloxy (a_view, a_o)) { - if (bond[get_bond (a_view, a_o) - 1].arom == false) - fg[fg_imido_ester - 1] = true; + if (bond[get_bond (a_view, a_o) - 1].arom == isfalse) + fg[fg_imido_ester - 1] = istrue; } } - if ((n_count == 1) && (bond[get_bond (a_view, a_n) - 1].arom == false)) { - if (bond[get_bond (a_view, a_n) - 1].arom == false) - fg[fg_carboxylic_acid_deriv - 1] = true; + if ((n_count == 1) && (bond[get_bond (a_view, a_n) - 1].arom == isfalse)) { + if (bond[get_bond (a_view, a_n) - 1].arom == isfalse) + fg[fg_carboxylic_acid_deriv - 1] = istrue; if (is_amino (a_view, a_n) || is_subst_amino (a_view, a_n)) { - if (bond[get_bond (a_view, a_n) - 1].arom == false) - fg[fg_carboxylic_acid_deriv - 1] = true; - fg[fg_carboxylic_acid_amidine - 1] = true; + if (bond[get_bond (a_view, a_n) - 1].arom == isfalse) + fg[fg_carboxylic_acid_deriv - 1] = istrue; + fg[fg_carboxylic_acid_amidine - 1] = istrue; } if (is_hydrazino (a_view, a_n)) { - if (bond[get_bond (a_view, a_n) - 1].arom == false) - fg[fg_carboxylic_acid_amidrazone - 1] = true; + if (bond[get_bond (a_view, a_n) - 1].arom == isfalse) + fg[fg_carboxylic_acid_amidrazone - 1] = istrue; } } - if ((n_count == 1) && (bond[get_bond (a_view, a_n) - 1].arom == true)) + if ((n_count == 1) && (bond[get_bond (a_view, a_n) - 1].arom == istrue)) /* catches also pyridazines, 1,2,3-triazines, etc. */ - fg[fg_iminohetarene - 1] = true; + fg[fg_iminohetarene - 1] = istrue; if (s_count == 1) { - if (bond[get_bond (a_view, a_s) - 1].arom == false) - fg[fg_carboxylic_acid_deriv - 1] = true; + if (bond[get_bond (a_view, a_s) - 1].arom == isfalse) + fg[fg_carboxylic_acid_deriv - 1] = istrue; if (is_alkylsulfanyl (a_view, a_s) || is_arylsulfanyl (a_view, a_s)) { - if (bond[get_bond (a_view, a_s) - 1].arom == false) - fg[fg_imido_thioester - 1] = true; + if (bond[get_bond (a_view, a_s) - 1].arom == isfalse) + fg[fg_imido_thioester - 1] = istrue; } } } if (is_hydroximino_C (a_view)) { - if (bond[get_bond (a_view, a_n) - 1].arom == false) - fg[fg_carboxylic_acid_deriv - 1] = true; + if (bond[get_bond (a_view, a_n) - 1].arom == isfalse) + fg[fg_carboxylic_acid_deriv - 1] = istrue; if (o_count == 1) { if (is_hydroxy (a_view, a_o)) - fg[fg_hydroxamic_acid - 1] = true; + fg[fg_hydroxamic_acid - 1] = istrue; } } if (!is_hydrazono_C (a_view)) return; - if (bond[get_bond (a_view, a_n) - 1].arom == false) - fg[fg_carboxylic_acid_deriv - 1] = true; + if (bond[get_bond (a_view, a_n) - 1].arom == isfalse) + fg[fg_carboxylic_acid_deriv - 1] = istrue; if (n_count == 1) { if (is_amino (a_view, a_n) || is_subst_amino (a_view, a_n)) - fg[fg_carboxylic_acid_amidrazone - 1] = true; + fg[fg_carboxylic_acid_amidrazone - 1] = istrue; } } @@ -7006,104 +7006,104 @@ static void chk_co2_sp2 (int a_view, int } if (is_oxo_C (a_view)) { if (o_count == 2) { - fg[fg_carbonic_acid_deriv - 1] = true; + fg[fg_carbonic_acid_deriv - 1] = istrue; if (or_count == 1) - fg[fg_carbonic_acid_monoester - 1] = true; + fg[fg_carbonic_acid_monoester - 1] = istrue; if (or_count == 2) - fg[fg_carbonic_acid_diester - 1] = true; + fg[fg_carbonic_acid_diester - 1] = istrue; } if (o_count == 1 && s_count == 1) { - fg[fg_thiocarbonic_acid_deriv - 1] = true; + fg[fg_thiocarbonic_acid_deriv - 1] = istrue; if (or_count + sr_count == 1) - fg[fg_thiocarbonic_acid_monoester - 1] = true; + fg[fg_thiocarbonic_acid_monoester - 1] = istrue; if (or_count + sr_count == 2) - fg[fg_thiocarbonic_acid_diester - 1] = true; + fg[fg_thiocarbonic_acid_diester - 1] = istrue; } if (s_count == 2) { - fg[fg_thiocarbonic_acid_deriv - 1] = true; + fg[fg_thiocarbonic_acid_deriv - 1] = istrue; if (sr_count == 1) - fg[fg_thiocarbonic_acid_monoester - 1] = true; + fg[fg_thiocarbonic_acid_monoester - 1] = istrue; if (sr_count == 2) - fg[fg_thiocarbonic_acid_diester - 1] = true; + fg[fg_thiocarbonic_acid_diester - 1] = istrue; } if (o_count == 1 && n_count == 1) { - fg[fg_carbamic_acid_deriv - 1] = true; + fg[fg_carbamic_acid_deriv - 1] = istrue; if (or_count == 0) - fg[fg_carbamic_acid - 1] = true; + fg[fg_carbamic_acid - 1] = istrue; if (or_count == 1) - fg[fg_carbamic_acid_ester - 1] = true; + fg[fg_carbamic_acid_ester - 1] = istrue; } if (s_count == 1 && n_count == 1) { - fg[fg_thiocarbamic_acid_deriv - 1] = true; + fg[fg_thiocarbamic_acid_deriv - 1] = istrue; if (sr_count == 0) - fg[fg_thiocarbamic_acid - 1] = true; + fg[fg_thiocarbamic_acid - 1] = istrue; if (sr_count == 1) - fg[fg_thiocarbamic_acid_ester - 1] = true; + fg[fg_thiocarbamic_acid_ester - 1] = istrue; } if (n_count == 2) { if (nn_count == 1) - fg[fg_semicarbazide - 1] = true; + fg[fg_semicarbazide - 1] = istrue; else { if (nnx_count == 0) /* excludes semicarbazones */ - fg[fg_urea - 1] = true; + fg[fg_urea - 1] = istrue; } } } /* end Oxo-C */ if (is_thioxo_C (a_view)) { if (o_count == 2) { - fg[fg_thiocarbonic_acid_deriv - 1] = true; + fg[fg_thiocarbonic_acid_deriv - 1] = istrue; if (or_count == 1) - fg[fg_thiocarbonic_acid_monoester - 1] = true; + fg[fg_thiocarbonic_acid_monoester - 1] = istrue; if (or_count == 2) - fg[fg_thiocarbonic_acid_diester - 1] = true; + fg[fg_thiocarbonic_acid_diester - 1] = istrue; } if (o_count == 1 && s_count == 1) { - fg[fg_thiocarbonic_acid_deriv - 1] = true; + fg[fg_thiocarbonic_acid_deriv - 1] = istrue; if (or_count + sr_count == 1) - fg[fg_thiocarbonic_acid_monoester - 1] = true; + fg[fg_thiocarbonic_acid_monoester - 1] = istrue; if (or_count + sr_count == 2) - fg[fg_thiocarbonic_acid_diester - 1] = true; + fg[fg_thiocarbonic_acid_diester - 1] = istrue; } if (s_count == 2) { - fg[fg_thiocarbonic_acid_deriv - 1] = true; + fg[fg_thiocarbonic_acid_deriv - 1] = istrue; if (sr_count == 1) - fg[fg_thiocarbonic_acid_monoester - 1] = true; + fg[fg_thiocarbonic_acid_monoester - 1] = istrue; if (sr_count == 2) - fg[fg_thiocarbonic_acid_diester - 1] = true; + fg[fg_thiocarbonic_acid_diester - 1] = istrue; } if (o_count == 1 && n_count == 1) { - fg[fg_thiocarbamic_acid_deriv - 1] = true; + fg[fg_thiocarbamic_acid_deriv - 1] = istrue; if (or_count == 0) - fg[fg_thiocarbamic_acid - 1] = true; + fg[fg_thiocarbamic_acid - 1] = istrue; if (or_count == 1) - fg[fg_thiocarbamic_acid_ester - 1] = true; + fg[fg_thiocarbamic_acid_ester - 1] = istrue; } if (s_count == 1 && n_count == 1) { - fg[fg_thiocarbamic_acid_deriv - 1] = true; + fg[fg_thiocarbamic_acid_deriv - 1] = istrue; if (sr_count == 0) - fg[fg_thiocarbamic_acid - 1] = true; + fg[fg_thiocarbamic_acid - 1] = istrue; if (sr_count == 1) - fg[fg_thiocarbamic_acid_ester - 1] = true; + fg[fg_thiocarbamic_acid_ester - 1] = istrue; } if (n_count == 2) { if (nn_count == 1) - fg[fg_thiosemicarbazide - 1] = true; + fg[fg_thiosemicarbazide - 1] = istrue; else { if (nnx_count == 0) /* excludes thiosemicarbazones */ - fg[fg_thiourea - 1] = true; + fg[fg_thiourea - 1] = istrue; } } } /* end Thioxo-C */ - if (!(is_true_imino_C (a_view) && - (bond[get_bond (a_view, a_ref) - 1].arom == false))) { + if (!(is_istrue_imino_C (a_view) && + (bond[get_bond (a_view, a_ref) - 1].arom == isfalse))) { return; } /* end Imino-C */ if (o_count == 1 && n_count == 1) - fg[fg_isourea - 1] = true; + fg[fg_isourea - 1] = istrue; if (s_count == 1 && n_count == 1) - fg[fg_isothiourea - 1] = true; + fg[fg_isothiourea - 1] = istrue; if (n_count == 2) - fg[fg_guanidine - 1] = true; + fg[fg_guanidine - 1] = istrue; } static void chk_co2_sp (int a_view, int a_ref) @@ -7131,13 +7131,13 @@ static void chk_co2_sp (int a_view, int } } if (o_count + s_count == 2) /* new in v0.3b */ - fg[fg_co2_deriv - 1] = true; + fg[fg_co2_deriv - 1] = istrue; if (o_count == 1 && n_count == 1) - fg[fg_isocyanate - 1] = true; + fg[fg_isocyanate - 1] = istrue; if (s_count == 1 && n_count == 1) - fg[fg_isothiocyanate - 1] = true; + fg[fg_isothiocyanate - 1] = istrue; if (n_count == 2) - fg[fg_carbodiimide - 1] = true; + fg[fg_carbodiimide - 1] = istrue; } static void chk_triple(int a1,int a2) @@ -7147,16 +7147,16 @@ static void chk_triple(int a1,int a2) strcpy (a1_el, atom[a1 - 1].element); strcpy (a2_el, atom[a2 - 1].element); if ((!strcmp (a1_el, "C ") && !strcmp (a2_el, "C ")) && - (bond[get_bond (a1, a2) - 1].arom == false)) - fg[fg_alkyne - 1] = true; + (bond[get_bond (a1, a2) - 1].arom == isfalse)) + fg[fg_alkyne - 1] = istrue; if (is_nitrile (a1, a2)) - fg[fg_nitrile - 1] = true; + fg[fg_nitrile - 1] = istrue; if (is_isonitrile (a1, a2)) - fg[fg_isonitrile - 1] = true; + fg[fg_isonitrile - 1] = istrue; if (is_cyanate (a1, a2)) - fg[fg_cyanate - 1] = true; + fg[fg_cyanate - 1] = istrue; if (is_thiocyanate (a1, a2)) - fg[fg_thiocyanate - 1] = true; + fg[fg_thiocyanate - 1] = istrue; } static void chk_ccx (int a_view, int a_ref) @@ -7182,14 +7182,14 @@ static void chk_ccx (int a_view, int a_r } } if (oh_count == 1) - fg[fg_enol - 1] = true; + fg[fg_enol - 1] = istrue; if (or_count == 1) - fg[fg_enolether - 1] = true; + fg[fg_enolether - 1] = istrue; if (n_count == 1) - fg[fg_enamine - 1] = true; + fg[fg_enamine - 1] = istrue; /* new in v0.2f (regard anything else as an alkene) */ if (oh_count + or_count + n_count == 0) - fg[fg_alkene - 1] = true; + fg[fg_alkene - 1] = istrue; } static void chk_xccx (int a_view, int a_ref) @@ -7230,10 +7230,10 @@ static void chk_xccx (int a_view, int a_ } } if (oh_count == 2) - fg[fg_enediol - 1] = true; + fg[fg_enediol - 1] = istrue; /* new in v0.2f (regard anything else as an alkene) */ if (oh_count + or_count + n_count == 0) - fg[fg_alkene - 1] = true; + fg[fg_alkene - 1] = istrue; } static void chk_n_o_dbl(int a1,int a2) @@ -7260,7 +7260,7 @@ static void chk_n_o_dbl(int a1,int a2) bt = bond[b - 1].btype; /* v0.3k */ if (strcmp (nb_el, "C ") && strcmp (nb_el, "H ") /*&& strcmp (nb_el, "D ") */ && strcmp (nb_el, "DU") - && strcmp (nb_el, "LP") && bond[b - 1].arom == false) + && strcmp (nb_el, "LP") && bond[b - 1].arom == isfalse) /* added 'D ' in v0.3n */ het_count++; /* v0.3k: ignore hetero atoms */ @@ -7283,20 +7283,20 @@ static void chk_n_o_dbl(int a1,int a2) if (or_count + n_count + c_count == 1 && atom[a1 - 1].neighbor_count == 2) { /* excludes nitro etc. */ if (or_count == 1) - fg[fg_nitrite - 1] = true; + fg[fg_nitrite - 1] = istrue; if (c_count == 1) - fg[fg_nitroso_compound - 1] = true; + fg[fg_nitroso_compound - 1] = istrue; if (n_count == 1) /* instead of nitrosamine v0.3j */ - fg[fg_nitroso_compound - 1] = true; - /*if (n_count = 1) then fg[fg_nitrosamine] := true; (* still missing */ + fg[fg_nitroso_compound - 1] = istrue; + /*if (n_count = 1) then fg[fg_nitrosamine] := istrue; (* still missing */ } /*if ((c_count > 1) and (or_count = 0) and (n_count = 0)) then */ /* begin */ - /* fg[fg_n_oxide] := true; */ + /* fg[fg_n_oxide] := istrue; */ /* end; */ /* new approach in v0.3k */ if (het_count == 0 && bo_sum > 2) /* =O does not count! */ - fg[fg_n_oxide - 1] = true; + fg[fg_n_oxide - 1] = istrue; } static void chk_sulfoxide(int a1,int a2) @@ -7318,7 +7318,7 @@ static void chk_sulfoxide(int a1,int a2) c_count++; } if (o_count == 1 && c_count == 2) - fg[fg_sulfoxide - 1] = true; + fg[fg_sulfoxide - 1] = istrue; } static void chk_double(int a1,int a2) @@ -7328,7 +7328,7 @@ static void chk_double(int a1,int a2) strcpy (a1_el, atom[a1 - 1].element); strcpy (a2_el, atom[a2 - 1].element); if ((!strcmp (a1_el, "C ") && strcmp (a2_el, "C ")) && - (bond[get_bond (a1, a2) - 1].arom == false)) { + (bond[get_bond (a1, a2) - 1].arom == isfalse)) { if (hetbond_count (a1) == 2) chk_carbonyl_deriv (a1, a2); if (hetbond_count (a1) == 3) @@ -7342,22 +7342,22 @@ static void chk_double(int a1,int a2) } /* end C=X */ if ((!strcmp (atom[a1 - 1].atype, "C2 ") && !strcmp (atom[a2 - 1].atype, - "C2 ")) && (bond[get_bond (a1, a2) - 1].arom == false)) { + "C2 ")) && (bond[get_bond (a1, a2) - 1].arom == isfalse)) { if ((hetbond_count (a1) == 0) && (hetbond_count (a2) == 2)) - fg[fg_ketene_acetal_deriv - 1] = true; + fg[fg_ketene_acetal_deriv - 1] = istrue; if ((hetbond_count (a1) == 0) && (hetbond_count (a2) == 1)) chk_ccx (a1, a2); if ((hetbond_count (a1) == 1) && (hetbond_count (a2) == 1)) chk_xccx (a1, a2); if (((hetbond_count (a1) == 0) && (hetbond_count (a2) == 0)) && - atom[a1 - 1].arom == false && atom[a2 - 1].arom == false) - fg[fg_alkene - 1] = true; + atom[a1 - 1].arom == isfalse && atom[a2 - 1].arom == isfalse) + fg[fg_alkene - 1] = istrue; } if (((!strcmp (a1_el, "N ") && !strcmp (a2_el, "N ")) && (hetbond_count (a1) == 2) && (hetbond_count (a2) == 2) - && (bond[get_bond (a1, a2) - 1].arom == false)) + && (bond[get_bond (a1, a2) - 1].arom == isfalse)) && atom[a1 - 1].neighbor_count == 2 && atom[a2 - 1].neighbor_count == 2) - fg[fg_azo_compound - 1] = true; + fg[fg_azo_compound - 1] = istrue; if (!strcmp (a1_el, "N ") && !strcmp (a2_el, "O ")) chk_n_o_dbl (a1, a2); if (!strcmp (a1_el, "S ") && !strcmp (a2_el, "O ")) @@ -7369,72 +7369,72 @@ static void chk_c_hal(int a1,int a2) str2 a2_el; strcpy (a2_el, atom[a2 - 1].element); - fg[fg_halogen_deriv - 1] = true; + fg[fg_halogen_deriv - 1] = istrue; if (atom[a1 - 1].arom) { - fg[fg_aryl_halide - 1] = true; + fg[fg_aryl_halide - 1] = istrue; if (!strcmp (a2_el, "F ")) - fg[fg_aryl_fluoride - 1] = true; + fg[fg_aryl_fluoride - 1] = istrue; if (!strcmp (a2_el, "CL")) - fg[fg_aryl_chloride - 1] = true; + fg[fg_aryl_chloride - 1] = istrue; if (!strcmp (a2_el, "BR")) - fg[fg_aryl_bromide - 1] = true; + fg[fg_aryl_bromide - 1] = istrue; if (!strcmp (a2_el, "I ")) - fg[fg_aryl_iodide - 1] = true; + fg[fg_aryl_iodide - 1] = istrue; return; } if ((strcmp (atom[a1 - 1].atype, "C3 ") == 0) && (hetbond_count (a1) <= 2)) { /* alkyl halides */ - fg[fg_alkyl_halide - 1] = true; + fg[fg_alkyl_halide - 1] = istrue; if (!strcmp (a2_el, "F ")) - fg[fg_alkyl_fluoride - 1] = true; + fg[fg_alkyl_fluoride - 1] = istrue; if (!strcmp (a2_el, "CL")) - fg[fg_alkyl_chloride - 1] = true; + fg[fg_alkyl_chloride - 1] = istrue; if (!strcmp (a2_el, "BR")) - fg[fg_alkyl_bromide - 1] = true; + fg[fg_alkyl_bromide - 1] = istrue; if (!strcmp (a2_el, "I ")) - fg[fg_alkyl_iodide - 1] = true; + fg[fg_alkyl_iodide - 1] = istrue; } if ((strcmp (atom[a1 - 1].atype, "C2 ") == 0) && (hetbond_count (a1) == 3)) { /* acyl halides and related compounds */ if (is_oxo_C (a1)) { - fg[fg_acyl_halide - 1] = true; + fg[fg_acyl_halide - 1] = istrue; if (!strcmp (a2_el, "F ")) - fg[fg_acyl_fluoride - 1] = true; + fg[fg_acyl_fluoride - 1] = istrue; if (!strcmp (a2_el, "CL")) - fg[fg_acyl_chloride - 1] = true; + fg[fg_acyl_chloride - 1] = istrue; if (!strcmp (a2_el, "BR")) - fg[fg_acyl_bromide - 1] = true; + fg[fg_acyl_bromide - 1] = istrue; if (!strcmp (a2_el, "I ")) - fg[fg_acyl_iodide - 1] = true; + fg[fg_acyl_iodide - 1] = istrue; } if (is_thioxo_C (a1)) - fg[fg_thiocarboxylic_acid_deriv - 1] = true; + fg[fg_thiocarboxylic_acid_deriv - 1] = istrue; if (is_imino_C (a1)) - fg[fg_imidoyl_halide - 1] = true; + fg[fg_imidoyl_halide - 1] = istrue; } if (!((strcmp (atom[a1 - 1].atype, "C2 ") == 0) && (hetbond_count (a1) == 4))) /* chloroformates etc. */ return; /* still missing: polyhalogen compounds (-CX2H, -CX3) */ - fg[fg_co2_deriv - 1] = true; + fg[fg_co2_deriv - 1] = istrue; if (is_oxo_C (a1)) { - fg[fg_carbonic_acid_deriv - 1] = true; + fg[fg_carbonic_acid_deriv - 1] = istrue; if (is_alkoxycarbonyl (a2, a1) || is_aryloxycarbonyl (a2, a1)) - fg[fg_carbonic_acid_ester_halide - 1] = true; + fg[fg_carbonic_acid_ester_halide - 1] = istrue; if (is_carbamoyl (a2, a1)) { - fg[fg_carbamic_acid_deriv - 1] = true; - fg[fg_carbamic_acid_halide - 1] = true; + fg[fg_carbamic_acid_deriv - 1] = istrue; + fg[fg_carbamic_acid_halide - 1] = istrue; } } if (!is_thioxo_C (a1)) return; - fg[fg_thiocarbonic_acid_deriv - 1] = true; + fg[fg_thiocarbonic_acid_deriv - 1] = istrue; if (is_alkoxythiocarbonyl (a2, a1) || is_aryloxythiocarbonyl (a2, a1)) - fg[fg_thiocarbonic_acid_ester_halide - 1] = true; + fg[fg_thiocarbonic_acid_ester_halide - 1] = istrue; if (is_thiocarbamoyl (a2, a1)) { - fg[fg_thiocarbamic_acid_deriv - 1] = true; - fg[fg_thiocarbamic_acid_halide - 1] = true; + fg[fg_thiocarbamic_acid_deriv - 1] = istrue; + fg[fg_thiocarbamic_acid_halide - 1] = istrue; /* end of non-aromatic halogen compounds */ } } @@ -7442,42 +7442,42 @@ static void chk_c_hal(int a1,int a2) static void chk_c_o(int a1,int a2) { /* ignore heteroaromatic rings (like furan, thiophene, etc.) */ - if (bond[get_bond (a1, a2) - 1].arom == true) + if (bond[get_bond (a1, a2) - 1].arom == istrue) return; - if (is_true_alkyl (a2, a1) && is_hydroxy (a1, a2)) { - fg[fg_hydroxy - 1] = true; - fg[fg_alcohol - 1] = true; + if (is_istrue_alkyl (a2, a1) && is_hydroxy (a1, a2)) { + fg[fg_hydroxy - 1] = istrue; + fg[fg_alcohol - 1] = istrue; if (atom[a1 - 1].neighbor_count <= 2) - fg[fg_prim_alcohol - 1] = true; + fg[fg_prim_alcohol - 1] = istrue; if (atom[a1 - 1].neighbor_count == 3) - fg[fg_sec_alcohol - 1] = true; + fg[fg_sec_alcohol - 1] = istrue; if (atom[a1 - 1].neighbor_count == 4) - fg[fg_tert_alcohol - 1] = true; + fg[fg_tert_alcohol - 1] = istrue; } if (is_aryl (a2, a1) && is_hydroxy (a1, a2)) { - fg[fg_hydroxy - 1] = true; - fg[fg_phenol - 1] = true; + fg[fg_hydroxy - 1] = istrue; + fg[fg_phenol - 1] = istrue; } - if (is_true_alkyl (a2, a1) && is_true_alkoxy (a1, a2)) { - fg[fg_ether - 1] = true; - fg[fg_dialkylether - 1] = true; - } - if ((is_true_alkyl (a2, a1) && is_aryloxy (a1, a2)) || - (is_aryl (a2, a1) && is_true_alkoxy (a1, a2))) { - fg[fg_ether - 1] = true; - fg[fg_alkylarylether - 1] = true; + if (is_istrue_alkyl (a2, a1) && is_istrue_alkoxy (a1, a2)) { + fg[fg_ether - 1] = istrue; + fg[fg_dialkylether - 1] = istrue; + } + if ((is_istrue_alkyl (a2, a1) && is_aryloxy (a1, a2)) || + (is_aryl (a2, a1) && is_istrue_alkoxy (a1, a2))) { + fg[fg_ether - 1] = istrue; + fg[fg_alkylarylether - 1] = istrue; } if (is_aryl (a2, a1) && is_aryloxy (a1, a2)) { - fg[fg_ether - 1] = true; - fg[fg_diarylether - 1] = true; + fg[fg_ether - 1] = istrue; + fg[fg_diarylether - 1] = istrue; } - if ((is_true_alkyl (a2, a1) || is_aryl (a2, a1)) && is_alkynyloxy (a1, a2)) { - fg[fg_ether - 1] = true; - ether_generic = true; + if ((is_istrue_alkyl (a2, a1) || is_aryl (a2, a1)) && is_alkynyloxy (a1, a2)) { + fg[fg_ether - 1] = istrue; + ether_generic = istrue; } if (is_alkynyl (a2, a1) && is_hydroxy (a1, a2)) { - fg[fg_hydroxy - 1] = true; - hydroxy_generic = true; + fg[fg_hydroxy - 1] = istrue; + hydroxy_generic = istrue; } } @@ -7491,23 +7491,23 @@ static void chk_c_s(int a1,int a2) int FORLIM; /* ignore heteroaromatic rings (like furan, thiophene, etc.) */ - if (bond[get_bond (a1, a2) - 1].arom == true) + if (bond[get_bond (a1, a2) - 1].arom == istrue) return; if (is_alkyl (a2, a1) && is_sulfanyl (a1, a2)) { - fg[fg_thiol - 1] = true; - fg[fg_alkylthiol - 1] = true; + fg[fg_thiol - 1] = istrue; + fg[fg_alkylthiol - 1] = istrue; } if (is_aryl (a2, a1) && is_sulfanyl (a1, a2)) { - fg[fg_thiol - 1] = true; - fg[fg_arylthiol - 1] = true; + fg[fg_thiol - 1] = istrue; + fg[fg_arylthiol - 1] = istrue; } - if (is_true_alkyl (a2, a1) && is_true_alkylsulfanyl (a1, a2)) - fg[fg_thioether - 1] = true; - if ((is_true_alkyl (a2, a1) && is_arylsulfanyl (a1, a2)) || - (is_aryl (a2, a1) && is_true_alkylsulfanyl (a1, a2))) - fg[fg_thioether - 1] = true; + if (is_istrue_alkyl (a2, a1) && is_istrue_alkylsulfanyl (a1, a2)) + fg[fg_thioether - 1] = istrue; + if ((is_istrue_alkyl (a2, a1) && is_arylsulfanyl (a1, a2)) || + (is_aryl (a2, a1) && is_istrue_alkylsulfanyl (a1, a2))) + fg[fg_thioether - 1] = istrue; if (is_aryl (a2, a1) && is_arylsulfanyl (a1, a2)) - fg[fg_thioether - 1] = true; + fg[fg_thioether - 1] = istrue; /* check for sulfinic/sulfenic acid derivatives */ memset (nb, 0, sizeof (neighbor_rec)); get_neighbors (nb, a2); @@ -7532,103 +7532,103 @@ static void chk_c_s(int a1,int a2) return; if (atom[a2 - 1].neighbor_count == 3 && o_count - oh_count - or_count == 1) { /* sulfinic acid && derivs */ - fg[fg_sulfinic_acid_deriv - 1] = true; + fg[fg_sulfinic_acid_deriv - 1] = istrue; if (oh_count == 1) - fg[fg_sulfinic_acid - 1] = true; + fg[fg_sulfinic_acid - 1] = istrue; if (or_count == 1) - fg[fg_sulfinic_acid_ester - 1] = true; + fg[fg_sulfinic_acid_ester - 1] = istrue; if (hal_count == 1) - fg[fg_sulfinic_acid_halide - 1] = true; + fg[fg_sulfinic_acid_halide - 1] = istrue; if (n_count == 1) - fg[fg_sulfinic_acid_amide - 1] = true; + fg[fg_sulfinic_acid_amide - 1] = istrue; } if (atom[a2 - 1].neighbor_count != 2 || o_count - oh_count - or_count != 0) /* sulfenic acid && derivs */ return; - fg[fg_sulfenic_acid_deriv - 1] = true; + fg[fg_sulfenic_acid_deriv - 1] = istrue; if (oh_count == 1) - fg[fg_sulfenic_acid - 1] = true; + fg[fg_sulfenic_acid - 1] = istrue; if (or_count == 1) - fg[fg_sulfenic_acid_ester - 1] = true; + fg[fg_sulfenic_acid_ester - 1] = istrue; if (hal_count == 1) - fg[fg_sulfenic_acid_halide - 1] = true; + fg[fg_sulfenic_acid_halide - 1] = istrue; if (n_count == 1) - fg[fg_sulfenic_acid_amide - 1] = true; + fg[fg_sulfenic_acid_amide - 1] = istrue; } static void chk_c_n(int a1,int a2) { /* ignore heteroaromatic rings (like furan, thiophene, pyrrol, etc.) */ - if (atom[a2 - 1].arom == true) + if (atom[a2 - 1].arom == istrue) return; - if (is_true_alkyl (a2, a1) && is_amino (a1, a2)) { - fg[fg_amine - 1] = true; - fg[fg_prim_amine - 1] = true; - fg[fg_prim_aliph_amine - 1] = true; + if (is_istrue_alkyl (a2, a1) && is_amino (a1, a2)) { + fg[fg_amine - 1] = istrue; + fg[fg_prim_amine - 1] = istrue; + fg[fg_prim_aliph_amine - 1] = istrue; } if (is_aryl (a2, a1) && is_amino (a1, a2)) { - fg[fg_amine - 1] = true; - fg[fg_prim_amine - 1] = true; - fg[fg_prim_arom_amine - 1] = true; - } - if (is_true_alkyl (a2, a1) && is_true_alkylamino (a1, a2)) { - fg[fg_amine - 1] = true; - fg[fg_sec_amine - 1] = true; - fg[fg_sec_aliph_amine - 1] = true; - } - if (is_aryl (a2, a1) && is_true_alkylamino (a1, a2)) { - fg[fg_amine - 1] = true; - fg[fg_sec_amine - 1] = true; - fg[fg_sec_mixed_amine - 1] = true; + fg[fg_amine - 1] = istrue; + fg[fg_prim_amine - 1] = istrue; + fg[fg_prim_arom_amine - 1] = istrue; + } + if (is_istrue_alkyl (a2, a1) && is_istrue_alkylamino (a1, a2)) { + fg[fg_amine - 1] = istrue; + fg[fg_sec_amine - 1] = istrue; + fg[fg_sec_aliph_amine - 1] = istrue; + } + if (is_aryl (a2, a1) && is_istrue_alkylamino (a1, a2)) { + fg[fg_amine - 1] = istrue; + fg[fg_sec_amine - 1] = istrue; + fg[fg_sec_mixed_amine - 1] = istrue; } if (is_aryl (a2, a1) && is_arylamino (a1, a2)) { - fg[fg_amine - 1] = true; - fg[fg_sec_amine - 1] = true; - fg[fg_sec_arom_amine - 1] = true; - } - if (is_true_alkyl (a2, a1) && is_true_dialkylamino (a1, a2)) { - fg[fg_amine - 1] = true; - fg[fg_tert_amine - 1] = true; - fg[fg_tert_aliph_amine - 1] = true; - } - if ((is_true_alkyl (a2, a1) && is_diarylamino (a1, a2)) || - (is_aryl (a2, a1) && is_true_dialkylamino (a1, a2))) { - fg[fg_amine - 1] = true; - fg[fg_tert_amine - 1] = true; - fg[fg_tert_mixed_amine - 1] = true; + fg[fg_amine - 1] = istrue; + fg[fg_sec_amine - 1] = istrue; + fg[fg_sec_arom_amine - 1] = istrue; + } + if (is_istrue_alkyl (a2, a1) && is_istrue_dialkylamino (a1, a2)) { + fg[fg_amine - 1] = istrue; + fg[fg_tert_amine - 1] = istrue; + fg[fg_tert_aliph_amine - 1] = istrue; + } + if ((is_istrue_alkyl (a2, a1) && is_diarylamino (a1, a2)) || + (is_aryl (a2, a1) && is_istrue_dialkylamino (a1, a2))) { + fg[fg_amine - 1] = istrue; + fg[fg_tert_amine - 1] = istrue; + fg[fg_tert_mixed_amine - 1] = istrue; } if (is_aryl (a2, a1) && is_diarylamino (a1, a2)) { - fg[fg_amine - 1] = true; - fg[fg_tert_amine - 1] = true; - fg[fg_tert_arom_amine - 1] = true; + fg[fg_amine - 1] = istrue; + fg[fg_tert_amine - 1] = istrue; + fg[fg_tert_arom_amine - 1] = istrue; } if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) || - is_alkynyl (a2, a1)) && is_hydroxylamino (a1, a2) && (is_acyl_gen (a2, a1) == false)) + is_alkynyl (a2, a1)) && is_hydroxylamino (a1, a2) && (is_acyl_gen (a2, a1) == isfalse)) /* v0.3k */ - fg[fg_hydroxylamine - 1] = true; + fg[fg_hydroxylamine - 1] = istrue; /* v0.3k */ /* v0.3k */ if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_acyl (a2, a1) || is_alkenyl (a2, a1) || is_alkynyl (a2, a1)) && is_hydrazino (a1, a2)) - fg[fg_hydrazine - 1] = true; + fg[fg_hydrazine - 1] = istrue; if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) || is_alkynyl (a2, a1)) && is_azido (a1, a2)) /* v0.3k */ - fg[fg_azide - 1] = true; + fg[fg_azide - 1] = istrue; if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) || is_alkynyl (a2, a1)) && is_diazonium (a1, a2)) /* v0.3k */ - fg[fg_diazonium_salt - 1] = true; + fg[fg_diazonium_salt - 1] = istrue; if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) | is_alkynyl (a2, a1)) && is_nitro (a1, a2)) /* v0.3k */ - fg[fg_nitro_compound - 1] = true; + fg[fg_nitro_compound - 1] = istrue; if (is_alkynyl (a2, a1) && (is_amino (a1, a2) || is_C_monosubst_amino (a1, a2) | (is_C_disubst_amino (a1, a2) && (!is_acylamino (a1, a2))))) { - fg[fg_amine - 1] = true; - amine_generic = true; + fg[fg_amine - 1] = istrue; + amine_generic = istrue; } } @@ -7639,7 +7639,7 @@ static void chk_c_c(int a1,int a2) int oh_count, nhr_count, FORLIM; /* ignore aromatic rings */ - if (atom[a2 - 1].arom == true) + if (atom[a2 - 1].arom == istrue) return; /*check for 1,2-diols and 1,2-aminoalcoholes */ if (!strcmp (atom[a1 - 1].atype, "C3 ") @@ -7672,9 +7672,9 @@ static void chk_c_c(int a1,int a2) } } if (oh_count == 2) - fg[fg_1_2_diol - 1] = true; + fg[fg_1_2_diol - 1] = istrue; if (oh_count == 1 && nhr_count == 1) - fg[fg_1_2_aminoalcohol - 1] = true; + fg[fg_1_2_aminoalcohol - 1] = istrue; } } /* check for alpha-aminoacids and alpha-hydroxyacids */ @@ -7707,9 +7707,9 @@ static void chk_c_c(int a1,int a2) } } if ((oh_count == 2) && is_oxo_C (a2)) - fg[fg_alpha_hydroxyacid - 1] = true; + fg[fg_alpha_hydroxyacid - 1] = istrue; if ((oh_count == 1 && nhr_count == 1) && is_oxo_C (a2)) - fg[fg_alpha_aminoacid - 1] = true; + fg[fg_alpha_aminoacid - 1] = istrue; } static void chk_x_y_single (int a_view, int a_ref) @@ -7717,18 +7717,18 @@ static void chk_x_y_single (int a_view, if (!strcmp (atom[a_view - 1].atype, "O3 ") && !strcmp (atom[a_ref - 1].atype, "O3 ")) { if (is_hydroxy (a_ref, a_view) || is_hydroxy (a_view, a_ref)) - fg[fg_hydroperoxide - 1] = true; + fg[fg_hydroperoxide - 1] = istrue; if ((is_alkoxy (a_ref, a_view) || is_aryloxy (a_ref, a_view) | is_siloxy (a_ref, a_view)) && (is_alkoxy (a_view,a_ref) | is_aryloxy (a_view, a_ref) | is_siloxy (a_view, a_ref))) - fg[fg_peroxide - 1] = true; + fg[fg_peroxide - 1] = istrue; } /* still missing: peracid */ if (!strcmp (atom[a_view - 1].atype, "S3 ") && !strcmp (atom[a_ref - 1].atype, "S3 ")) { if (atom[a_view - 1].neighbor_count == 2 && atom[a_ref - 1].neighbor_count == 2) - fg[fg_disulfide - 1] = true; + fg[fg_disulfide - 1] = istrue; } if ((!strcmp (atom[a_view - 1].element, "N ") && !strcmp (atom[a_ref - 1].element, "N ")) && (hetbond_count (a_view) == 1) @@ -7739,20 +7739,20 @@ static void chk_x_y_single (int a_view, /* ((is_amino(a_view,a_ref)) or */ /* (is_subst_amino(a_view,a_ref)) or */ /* (is_acylamino(a_ref,a_view))) then */ - if (bond[get_bond (a_view, a_ref) - 1].arom == false) - fg[fg_hydrazine - 1] = true; + if (bond[get_bond (a_view, a_ref) - 1].arom == isfalse) + fg[fg_hydrazine - 1] = istrue; } if (!strcmp (atom[a_view - 1].element, "N ") && !strcmp (atom[a_ref - 1].atype, "O3 ")) { /* bond is in "opposite" direction */ if ((is_alkoxy (a_view, a_ref) || is_aryloxy (a_view, a_ref)) && is_nitro (a_ref, a_view)) - fg[fg_nitrate - 1] = true; - if ((is_nitro (a_ref, a_view) == false - && atom[a_view - 1].arom == false) && (is_amino (a_ref, a_view) | + fg[fg_nitrate - 1] = istrue; + if ((is_nitro (a_ref, a_view) == isfalse + && atom[a_view - 1].arom == isfalse) && (is_amino (a_ref, a_view) | is_subst_amino (a_ref, a_view)) && - (is_acylamino (a_ref, a_view) == false)) - fg[fg_hydroxylamine - 1] = true; /* new in v0.3c */ + (is_acylamino (a_ref, a_view) == isfalse)) + fg[fg_hydroxylamine - 1] = istrue; /* new in v0.3c */ } if (!strcmp (atom[a_view - 1].element, "S ") && !strcmp (atom[a_ref - 1].element, "O ")) @@ -7775,12 +7775,12 @@ static void chk_single(int a1,int a2) chk_c_s (a1, a2); if (!strcmp (a1_el, "C ") && !strcmp (a2_el, "N ")) chk_c_n (a1, a2); - if ((strcmp (a1_el, "C ") == 0) && atom[a2 - 1].metal && (is_cyano_c (a1) == false)) { - fg[fg_organometallic - 1] = true; + if ((strcmp (a1_el, "C ") == 0) && atom[a2 - 1].metal && (is_cyano_c (a1) == isfalse)) { + fg[fg_organometallic - 1] = istrue; if (!strcmp (a2_el, "LI")) - fg[fg_organolithium - 1] = true; + fg[fg_organolithium - 1] = istrue; if (!strcmp (a2_el, "MG")) - fg[fg_organomagnesium - 1] = true; + fg[fg_organomagnesium - 1] = istrue; } if (!strcmp (a1_el, "C ") && !strcmp (a2_el, "C ")) chk_c_c (a1, a2); @@ -7813,19 +7813,19 @@ static void chk_carbonyl_deriv_sp3 (int n_count++; } if (oh_count == 2) - fg[fg_carbonyl_hydrate - 1] = true; + fg[fg_carbonyl_hydrate - 1] = istrue; if (oh_count == 1 && or_count == 1) - fg[fg_hemiacetal - 1] = true; + fg[fg_hemiacetal - 1] = istrue; if (or_count == 2) - fg[fg_acetal - 1] = true; + fg[fg_acetal - 1] = istrue; if ((oh_count == 1 || or_count == 1) && n_count == 1) - fg[fg_hemiaminal - 1] = true; + fg[fg_hemiaminal - 1] = istrue; if (n_count == 2) - fg[fg_aminal - 1] = true; + fg[fg_aminal - 1] = istrue; if ((sh_count == 1 || sr_count == 1) && n_count == 1) - fg[fg_thiohemiaminal - 1] = true; + fg[fg_thiohemiaminal - 1] = istrue; if (sr_count == 2 || (or_count == 1 && sr_count == 1)) - fg[fg_thioacetal - 1] = true; + fg[fg_thioacetal - 1] = istrue; } static void chk_carboxyl_deriv_sp3 (int a_ref) @@ -7858,15 +7858,15 @@ static void chk_carboxyl_deriv_sp3 (int !strcmp (atom[nb[i] - 1].atype, "NAM")) n_count++; } - /*if (or_count + n_count > 1) then fg[fg_orthocarboxylic_acid_deriv] := true; (* until v0.3i */ + /*if (or_count + n_count > 1) then fg[fg_orthocarboxylic_acid_deriv] := istrue; (* until v0.3i */ if (electroneg_count == 3 && hal_count < 3) /* v0.3j */ - fg[fg_orthocarboxylic_acid_deriv - 1] = true; + fg[fg_orthocarboxylic_acid_deriv - 1] = istrue; if (or_count == 3) - fg[fg_carboxylic_acid_orthoester - 1] = true; + fg[fg_carboxylic_acid_orthoester - 1] = istrue; if (or_count == 2 && n_count == 1) - fg[fg_carboxylic_acid_amide_acetal - 1] = true; + fg[fg_carboxylic_acid_amide_acetal - 1] = istrue; if (oh_count > 0 && oh_count + or_count + n_count == 3) /* new in v0.3c */ - fg[fg_orthocarboxylic_acid_deriv - 1] = true; + fg[fg_orthocarboxylic_acid_deriv - 1] = istrue; } static void chk_anhydride (int a_ref) @@ -7884,8 +7884,8 @@ static void chk_anhydride (int a_ref) acyl_count++; } if (acyl_count == 2 && !strcmp (atom[a_ref - 1].atype, "O3 ")) { - fg[fg_carboxylic_acid_deriv - 1] = true; - fg[fg_carboxylic_acid_anhydride - 1] = true; + fg[fg_carboxylic_acid_deriv - 1] = istrue; + fg[fg_carboxylic_acid_anhydride - 1] = istrue; } } @@ -7906,12 +7906,12 @@ static void chk_imide (int a_ref) if (acyl_count < 2 || strcmp (atom[a_ref - 1].element, "N ")) /* v0.3j: accept also N-acyl-imides */ return; - fg[fg_carboxylic_acid_deriv - 1] = true; - fg[fg_carboxylic_acid_imide - 1] = true; + fg[fg_carboxylic_acid_deriv - 1] = istrue; + fg[fg_carboxylic_acid_imide - 1] = istrue; if (atom[a_ref - 1].neighbor_count == 2) - fg[fg_carboxylic_acid_unsubst_imide - 1] = true; + fg[fg_carboxylic_acid_unsubst_imide - 1] = istrue; if (atom[a_ref - 1].neighbor_count == 3) - fg[fg_carboxylic_acid_subst_imide - 1] = true; + fg[fg_carboxylic_acid_subst_imide - 1] = istrue; } static void chk_12diphenol (int a_view, int a_ref) @@ -7940,7 +7940,7 @@ static void chk_12diphenol (int a_view, } } if (oh_count == 2) - fg[fg_1_2_diphenol - 1] = true; + fg[fg_1_2_diphenol - 1] = istrue; } static void chk_arom_fg (int a1, int a2) @@ -7952,13 +7952,13 @@ static void chk_arom_fg (int a1, int a2) static boolean is_arene (int r_id) { int i, j; - boolean r = true; + boolean r = istrue; ringpath_type testring; int ring_size, a_prev, a_ref; /* p2c: checkmol.pas: Note: Eliminated unused assignment statement [338] */ if (r_id < 1 || r_id > n_rings) - return false; + return isfalse; memset (testring, 0, sizeof (ringpath_type)); ring_size = ringprop[r_id - 1].size; /* v0.3j */ /*for j := 1 to max_ringsize do if ring^[r_id,j] > 0 then testring[j] := ring^[r_id,j]; */ @@ -7966,12 +7966,12 @@ static boolean is_arene (int r_id) testring[j] = ring[r_id - 1][j]; /*ring_size := path_length(testring); */ if (ring_size <= 2) - return false; + return isfalse; a_prev = testring[ring_size - 1]; for (i = 0; i < ring_size; i++) { a_ref = testring[i]; - if (bond[get_bond (a_prev, a_ref) - 1].arom == false) - r = false; + if (bond[get_bond (a_prev, a_ref) - 1].arom == isfalse) + r = isfalse; a_prev = a_ref; } return r; @@ -7980,12 +7980,12 @@ static boolean is_arene (int r_id) static boolean is_heterocycle (int r_id) { int i, j; - boolean r = false; + boolean r = isfalse; ringpath_type testring; int ring_size, a_ref; if (r_id < 1 || r_id > n_rings) - return false; + return isfalse; memset (testring, 0, sizeof (ringpath_type)); ring_size = ringprop[r_id - 1].size; /* v0.3j */ /*for j := 1 to max_ringsize do if ring^[r_id,j] > 0 then testring[j] := ring^[r_id,j]; */ @@ -7993,11 +7993,11 @@ static boolean is_heterocycle (int r_id) testring[j] = ring[r_id - 1][j]; /*ring_size := path_length(testring); */ if (ring_size <= 2) - return false; + return isfalse; for (i = 0; i < ring_size; i++) { a_ref = testring[i]; if (strcmp (atom[a_ref - 1].element, "C ")) - r = true; + r = istrue; } return r; } @@ -8016,17 +8016,17 @@ static void chk_oxo_thioxo_imino_hetaren for (j = 0; j < ring_size; j++) /* v0.3j */ testring[j] = ring[r_id - 1][j]; /*ring_size := path_length(testring); */ - /*if (is_arene(r_id)) and (odd(ring_size) = false) then */ + /*if (is_arene(r_id)) and (odd(ring_size) = isfalse) then */ if (!is_arene (r_id)) /* v0.3j */ return; for (i = 0; i < ring_size; i++) { a_ref = testring[i]; if (is_oxo_C (a_ref)) - fg[fg_oxohetarene - 1] = true; + fg[fg_oxohetarene - 1] = istrue; if (is_thioxo_C (a_ref)) - fg[fg_thioxohetarene - 1] = true; - if (is_true_exocyclic_imino_C (a_ref, r_id)) /* v0.3j */ - fg[fg_iminohetarene - 1] = true; + fg[fg_thioxohetarene - 1] = istrue; + if (is_istrue_exocyclic_imino_C (a_ref, r_id)) /* v0.3j */ + fg[fg_iminohetarene - 1] = istrue; } } @@ -8046,9 +8046,9 @@ static void chk_ion (int a_ref) for (i = 0; i < FORLIM; i++) charge += atom[nb[i] - 1].formal_charge; if (charge > 0) - fg[fg_cation - 1] = true; + fg[fg_cation - 1] = istrue; if (charge < 0) - fg[fg_anion - 1] = true; + fg[fg_anion - 1] = istrue; } static void chk_functionalgroups () @@ -8064,7 +8064,7 @@ static void chk_functionalgroups () for (i = 1; i <= FORLIM; i++) { /* a few groups are best discovered in the atom list */ if (!strcmp (atom[i - 1].atype, "SO2")) chk_so2_deriv (i); - /*if (atom^[i].atype = 'SO ') then fg[fg_sulfoxide] := true; (* do another check in the bond list!! */ + /*if (atom^[i].atype = 'SO ') then fg[fg_sulfoxide] := istrue; (* do another check in the bond list!! */ if (!strcmp (atom[i - 1].element, "P ")) chk_p_deriv (i); if (!strcmp (atom[i - 1].element, "B ")) @@ -8108,15 +8108,15 @@ static void chk_functionalgroups () for (i = 1; i <= FORLIM; i++) { chk_oxo_thioxo_imino_hetarene (i); if (is_arene (i)) - fg[fg_aromatic - 1] = true; + fg[fg_aromatic - 1] = istrue; if (is_heterocycle (i)) - fg[fg_heterocycle - 1] = true; + fg[fg_heterocycle - 1] = istrue; } } if (pos_chg + neg_chg > 0) - fg[fg_cation - 1] = true; + fg[fg_cation - 1] = istrue; if (pos_chg + neg_chg < 0) - fg[fg_anion - 1] = true; + fg[fg_anion - 1] = istrue; } static void write_fg_text () @@ -9482,19 +9482,19 @@ static void readinputfile (molfilename) { assign (rfile, molfilename); rewind (rfile); - rfile_is_open = true; + rfile_is_open = istrue; } /* p2c: checkmol.pas, line 7733: Warning: * Don't know how to ASSIGN to a non-explicit file variable [207] */ *rline = '\0'; - mol_in_queue = false; + mol_in_queue = isfalse; while ((!P_eof (rfile)) && (strpos2 (rline, "$$$$", 1) == 0)) { fgets (rline, 256, rfile); TEMP = strchr (rline, '\n'); if (TEMP != NULL) *TEMP = 0; - /*mol_in_queue := false; */ + /*mol_in_queue := isfalse; */ if (molbufindex >= max_atoms + max_bonds + 64) { printf ("Not enough memory for molfile! %12ld\n", @@ -9507,19 +9507,19 @@ static void readinputfile (molfilename) molbufindex++; strcpy (molbuf[molbufindex - 1], rline); if (strpos2 (rline, "$$$$", 1) > 0) - mol_in_queue = true; + mol_in_queue = istrue; } if (!P_eof (rfile)) return; if (rfile != NULL) fclose (rfile); rfile = NULL; - rfile_is_open = false; - mol_in_queue = false; + rfile_is_open = isfalse; + mol_in_queue = isfalse; return; } *rline = '\0'; - mol_in_queue = false; + mol_in_queue = isfalse; while ((!P_eof (stdin)) && (strpos2 (rline, "$$$$", 1) == 0)) { gets (rline); @@ -9532,7 +9532,7 @@ static void readinputfile (molfilename) strcpy (molbuf[molbufindex - 1], rline); if (strpos2 (rline, "$$$$", 1) > 0) { - mol_in_queue = true; + mol_in_queue = istrue; /* read from standard input } } @@ -9550,17 +9550,17 @@ static void readinputfile (char *molfile if (!rfile_is_open) { rfile = fopen (molfilename, "r"); rewind (rfile); - rfile_is_open = true; + rfile_is_open = istrue; } /* p2c: checkmol.pas, line 7226: Warning: * Don't know how to ASSIGN to a non-explicit file variable [207] */ *rline = '\0'; - mol_in_queue = false; + mol_in_queue = isfalse; while ((fgets (rline, 256, rfile) != NULL) && (strstr (rline, "$$$$") == NULL)) { TEMP = strchr (rline, '\n'); if (TEMP != NULL) *TEMP = 0; - /*mol_in_queue := false; */ + /*mol_in_queue := isfalse; */ if (molbufindex >= max_atoms + max_bonds + 64) { printf ("Not enough memory for molfile! %d\n", molbufindex); if (rfile != NULL) @@ -9571,19 +9571,19 @@ static void readinputfile (char *molfile //molbufindex++; strcpy (molbuf[molbufindex++], rline); if (strstr (rline, "$$$$") != NULL) - mol_in_queue = true; + mol_in_queue = istrue; } if (!feof (rfile)) return; if (rfile != NULL) fclose (rfile); rfile = NULL; - rfile_is_open = false; - mol_in_queue = false; + rfile_is_open = isfalse; + mol_in_queue = isfalse; return; } *rline = '\0'; - mol_in_queue = false; + mol_in_queue = isfalse; do { if(fgets (rline, 256, stdin)==NULL || feof (stdin)) return; @@ -9597,7 +9597,7 @@ static void readinputfile (char *molfile //molbufindex++; strcpy (molbuf[molbufindex++], rline); if (strstr (rline, "$$$$") != NULL) { - mol_in_queue = true; + mol_in_queue = istrue; /* read from standard input */ } } @@ -9749,9 +9749,9 @@ static void copy_mol_to_needle() /* make sure some modes can be switched on only by the query file *M*/ /* and not by subsequent haystack file(s) */ if (ez_flag) /* new in v0.3f */ - ez_search = true; + ez_search = istrue; if (chir_flag) /* new in v0.3f */ - rs_search = true; + rs_search = istrue; } #endif @@ -9791,10 +9791,10 @@ static void copy_mol_to_needle () // make sure some modes can be switched on only by the query file // and not by subsequent haystack file(s) if (ez_flag) // new in v0.3f - ez_search = true; + ez_search = istrue; if (chir_flag) // new in v0.3f - rs_search = true; + rs_search = istrue; ndl_querymol = found_querymol; /* 0.3p */ @@ -9836,10 +9836,10 @@ static void copy_mol_to_tmp () // make sure some modes can be switched on only by the query file // and not by subsequent haystack file(s) if (ez_flag) // new in v0.3f - ez_search = true; + ez_search = istrue; if (chir_flag) // new in v0.3f - rs_search = true; + rs_search = istrue; ndl_querymol = found_querymol; /* 0.3p */ @@ -9990,9 +9990,9 @@ static void copy_mol_to_tmp() /* make sure some modes can be switched on only by the query file */ /* and not by subsequent haystack file(s) */ if (ez_flag) /* new in v0.3f */ - ez_search = true; + ez_search = istrue; if (chir_flag) /* new in v0.3f */ - rs_search = true; + rs_search = istrue; } #endif @@ -10032,10 +10032,10 @@ static void copy_tmp_to_mol () // make sure some modes can be switched on only by the query file // and not by subsequent haystack file(s) if (ez_flag) // new in v0.3f - ez_search = true; + ez_search = istrue; if (chir_flag) // new in v0.3f - rs_search = true; + rs_search = istrue; } @@ -10183,9 +10183,9 @@ static void copy_tmp_to_mol() /* make sure some modes can be switched on only by the query file */ /* and not by subsequent haystack file(s) */ if (ez_flag) - ez_search = true; + ez_search = istrue; if (chir_flag) - rs_search = true; + rs_search = istrue; } #endif @@ -10206,7 +10206,7 @@ static void get_ringstat (int r_id) /* p2c: checkmol.pas, line 8238: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ #ifdef reduced_SAR - if (ring_size <= 2 || ringprop[r_id - 1].envelope != false) + if (ring_size <= 2 || ringprop[r_id - 1].envelope != isfalse) /* v0.3n: ignore envelope rings */ return; #else @@ -10326,12 +10326,12 @@ static void get_molstat () if (!strcmp (atype, "N1 ")) molstat.n_N1++; if (!strcmp (atype, "N2 ") || !strcmp (atype, "NAR") || - (!strcmp (atype, "NAM") && atom[i].arom == true)) + (!strcmp (atype, "NAM") && atom[i].arom == istrue)) /* v0.3n */ molstat.n_N2++; if (!strcmp (atype, "N3 ") || !strcmp (atype, "NPL") || !strcmp (atype, "N3+") || - (!strcmp (atype, "NAM") && atom[i].arom == false)) + (!strcmp (atype, "NAM") && atom[i].arom == isfalse)) /* v0.3n */ molstat.n_N3++; if (!strcmp (elem, "A ")) /* query atom */ @@ -10516,17 +10516,17 @@ static void get_molstat () n_countablerings = 0; /* v0.3n */ FORLIM = n_rings; for (i = 1; i <= FORLIM; i++) { - if (ringprop[i - 1].envelope == false) /* v0.3n */ + if (ringprop[i - 1].envelope == isfalse) /* v0.3n */ n_countablerings++; - if (is_arene (i) && ringprop[i - 1].envelope == false) { + if (is_arene (i) && ringprop[i - 1].envelope == isfalse) { /* v0.3n: ignore envelope rings */ molstat.n_rAr++; - if ((ringprop[i - 1].size == 6) && (is_heterocycle (i) == false)) + if ((ringprop[i - 1].size == 6) && (is_heterocycle (i) == isfalse)) /* v0.3l */ molstat.n_rBz++; } get_ringstat (i); - if (ringprop[i - 1].arom == true && ringprop[i - 1].envelope == false) + if (ringprop[i - 1].arom == istrue && ringprop[i - 1].envelope == isfalse) /* new in v0.3n; replaces assignment below */ n_b2formal++; } @@ -10842,12 +10842,12 @@ static int find_ndl_ref_atom () /* added in v0.3o: needle atom must be "tagged" in order to be */ /* selected (prevents unconnected fragments from being overlooked) */ if (ndl_n_atoms == 0) - return false; + return isfalse; if (ez_search && ndl_n_heavyatoms > 2) { FORLIM = ndl_n_atoms; for (i = 1; i <= FORLIM; i++) { /* ignore sp2-carbons if not aromatic */ - /*if ((ndl_atom^[i].atype <> 'C2 ') or (ndl_atom^[i].arom = true)) then */ - if (ndl_alkene_C (i) == false && ndl_atom[i - 1].tag) { /* v0.3o */ + /*if ((ndl_atom^[i].atype <> 'C2 ') or (ndl_atom^[i].arom = istrue)) then */ + if (ndl_alkene_C (i) == isfalse && ndl_atom[i - 1].tag) { /* v0.3o */ n_nb = ndl_atom[i - 1].neighbor_count; n_hc = ndl_hetatom_count (i); if (n_nb * 11 + n_hc * 7 > score && ndl_atom[i - 1].heavy) { @@ -10861,8 +10861,8 @@ static int find_ndl_ref_atom () /* it is possible that no suitable reference atom has been found here */ /* (e.g., with "pure" polyenes), so we need a fallback option anyway */ if (index == 0) { - ez_search = false; /* just in case it was true */ - opt_geom = false; /* just in case it was true */ + ez_search = isfalse; /* just in case it was istrue */ + opt_geom = isfalse; /* just in case it was istrue */ FORLIM = ndl_n_atoms; for (i = 1; i <= FORLIM; i++) { n_nb = ndl_atom[i - 1].neighbor_count; @@ -10909,13 +10909,13 @@ static int cv_count () memset (cvlist, 0, sizeof (int) * max_atoms); FORLIM = ndl_n_atoms; for (i = 0; i < FORLIM; i++) { - if (ndl_atom[i].heavy == true) { + if (ndl_atom[i].heavy == istrue) { cvdef = cv[i].def; - isnew = true; + isnew = istrue; if (entries > 0) { for (j = 0; j < entries; j++) { if (cvlist[j] == cvdef) - isnew = false; + isnew = isfalse; } } if (isnew) { @@ -10936,20 +10936,20 @@ static int cv_iterate (int n_cv_prev) int nnb, nsum, n_cv, FORLIM; if (cv == NULL || ndl_n_atoms == 0) - return false; + return isfalse; FORLIM = ndl_n_atoms; /* update the connection values (Morgan algorithm) */ memset (nb, 0, sizeof (neighbor_rec)); for (i = 1; i <= FORLIM; i++) { - if (ndl_atom[i - 1].heavy == true) { + if (ndl_atom[i - 1].heavy == istrue) { get_ndl_neighbors (nb, i); nnb = ndl_atom[i - 1].neighbor_count; nsum = 0; if (nnb > 0) { for (j = 0; j < nnb; j++) { - if (ndl_atom[nb[j] - 1].heavy == true) + if (ndl_atom[nb[j] - 1].heavy == istrue) nsum += cv[nb[j] - 1].def; } } @@ -10972,7 +10972,7 @@ static int find_ndl_ref_atom_cv () int res = 1, it = 0; int n_cv; int n_cv_prev = 0; - boolean finished = false; + boolean finished = isfalse; int cvmax = 0; int FORLIM; @@ -10994,7 +10994,7 @@ static int find_ndl_ref_atom_cv () it++; /* iteration counter (a safeguard against infinite loops) */ n_cv = cv_iterate (n_cv_prev); if (n_cv <= n_cv_prev) - finished = true; + finished = istrue; n_cv_prev = n_cv; } while (!(finished || it > 10000)); @@ -11004,7 +11004,7 @@ static int find_ndl_ref_atom_cv () /* added in v0.3o: atom must be "tagged" */ for (i = 1; i <= FORLIM; i++) { /*writeln('cv for atom ',i,': ',cv^[i].def); */ - if (((cv[i - 1].def > cvmax) && (ndl_alkene_C (i) == false || ez_search == false)) + if (((cv[i - 1].def > cvmax) && (ndl_alkene_C (i) == isfalse || ez_search == isfalse)) && ndl_atom[i - 1].tag) { /* v0.3o */ cvmax = cv[i - 1].def; res = i; @@ -11030,7 +11030,7 @@ static boolean atomtypes_OK_strict (int str2 hst_el; str3 hst_atype; int ndl_nbc, hst_nbc, ndl_Hexp, hst_Htot; - boolean res = false; + boolean res = isfalse; strcpy (ndl_el, ndl_atom[ndl_a - 1].element); strcpy (ndl_atype, ndl_atom[ndl_a - 1].atype); @@ -11043,44 +11043,44 @@ static boolean atomtypes_OK_strict (int /* v0.3o: formal charges must be the same */ if (ndl_atom[ndl_a - 1].formal_charge != atom[hst_a - 1].formal_charge) - return false; + return isfalse; /* v0.3x: isotope nucleon numbers must be the same */ if (ndl_atom[ndl_a - 1].nucleon_number != atom[hst_a - 1].nucleon_number) - return false; + return isfalse; /* v0.3x: radicals must be the same */ if (ndl_atom[ndl_a - 1].radical_type != atom[hst_a - 1].radical_type) - return false; + return isfalse; if (!strcmp (ndl_atype, hst_atype)) - res = true; + res = istrue; else { if (!strcmp (ndl_el, hst_el) && ndl_atom[ndl_a - 1].arom && atom[hst_a - 1].arom) - res = true; + res = istrue; if (ndl_querymol && (ndl_atom[ndl_a - 1].q_arom && atom[hst_a - 1].arom)) - res = true; /* 0.3 p */ + res = istrue; /* 0.3 p */ } if (!strcmp (ndl_el, "A ") && atom[hst_a - 1].heavy) - res = true; + res = istrue; if (!strcmp (ndl_el, "Q ")) { if (atom[hst_a - 1].heavy && strcmp (hst_el, "C ")) - res = true; + res = istrue; } if (!strcmp (ndl_el, "X ")) { if (!strcmp (hst_el, "F ") || !strcmp (hst_el, "CL") || !strcmp (hst_el, "BR") || !strcmp (hst_el, "I ") || !strcmp (hst_el, "AT")) - res = true; + res = istrue; } /* if needle atom has more substituents than haystack atom ==> no match */ if (ndl_nbc > hst_nbc) - res = false; + res = isfalse; /* check for explicit hydrogens */ if (ndl_Hexp > hst_Htot) - res = false; + res = isfalse; /* p2c: checkmol.pas, line 8859: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -11090,7 +11090,7 @@ static boolean atomtypes_OK_strict (int /* new in v0.3m: in "fingerprint mode", also query atom symbols must match */ if (opt_fp) { if (strcmp (ndl_el, hst_el)) - res = false; + res = isfalse; } return res; } @@ -11099,29 +11099,29 @@ static boolean atomtypes_OK (int ndl_a, { str2 ndl_el, hst_el; int ndl_nbc, hst_nbc, ndl_Hexp, hst_Htot; - boolean res = false; + boolean res = isfalse; if (ndl_a < 1 || ndl_a > ndl_n_atoms || hst_a < 1 || hst_a > n_atoms) - return false; + return isfalse; /* check for opposite charges; v0.3l, refined in v0.3o, 0.3x */ /* except in strict mode, matching pairs of charged+uncharged atoms */ /* are tolerated (this is a feature, not a bug) */ if (opt_chg) { if (ndl_atom[ndl_a - 1].formal_charge != atom[hst_a - 1].formal_charge) - return false; + return isfalse; } // else // { // if (ndl_atom[ndl_a - 1].formal_charge != 0 && // atom[hst_a - 1].formal_charge != 0 && // ndl_atom[ndl_a - 1].formal_charge != atom[hst_a - 1].formal_charge) - // return false; + // return isfalse; // } // // /* v0.3x: isotopes must be the same */ if (opt_iso) { if (ndl_atom[ndl_a - 1].nucleon_number != atom[hst_a - 1].nucleon_number) - return false; + return isfalse; } // else // { @@ -11129,30 +11129,30 @@ static boolean atomtypes_OK (int ndl_a, // atom[hst_a - 1].nucleon_number != 0 && // ndl_atom[ndl_a - 1].nucleon_number != // atom[hst_a - 1].nucleon_number) - // return false; + // return isfalse; // } // // /* v0.3x: radicals must be the same */ if (opt_rad) { if (ndl_atom[ndl_a - 1].radical_type != atom[hst_a - 1].radical_type) - return false; + return isfalse; } // else // { // if (ndl_atom[ndl_a - 1].radical_type != 0 && // atom[hst_a - 1].radical_type != 0 && // ndl_atom[ndl_a - 1].radical_type != atom[hst_a - 1].radical_type) - // return false; + // return isfalse; // } /* in exact mode, check if (disconnected) fragment is already tagged; v0.3o */ - if (opt_exact && atom[hst_a - 1].tag == true) { + if (opt_exact && atom[hst_a - 1].tag == istrue) { /* p2c: checkmol.pas, line 8899: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ /* debugoutput('fragmnet already tagged at '+inttostr(hst_a)); */ /*$ENDIF */ - return false; + return isfalse; } if (opt_strict) /* new in v0.2f */ return (atomtypes_OK_strict (ndl_a, hst_a)); @@ -11163,23 +11163,23 @@ static boolean atomtypes_OK (int ndl_a, hst_nbc = atom[hst_a - 1].neighbor_count; hst_Htot = atom[hst_a - 1].Htot; if (!strcmp (ndl_el, hst_el)) /* very simplified... */ - res = true; + res = istrue; if (!strcmp (ndl_el, "A ") && atom[hst_a - 1].heavy) - res = true; + res = istrue; if (!strcmp (ndl_el, "Q ")) { if (atom[hst_a - 1].heavy && strcmp (hst_el, "C ")) - res = true; + res = istrue; } if (!strcmp (ndl_el, "X ")) { if (!strcmp (hst_el, "F ") || !strcmp (hst_el, "CL") || !strcmp (hst_el, "BR") || !strcmp (hst_el, "I ") || !strcmp (hst_el, "AT")) - res = true; + res = istrue; } /* v0.3o: in exact mode, check for identical neighbor_count */ if (opt_exact) { if (ndl_nbc != hst_nbc) { - res = false; + res = isfalse; /* p2c: checkmol.pas, line 8934: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -11190,10 +11190,10 @@ static boolean atomtypes_OK (int ndl_a, } /* if needle atom has more substituents than haystack atom ==> no match */ if (ndl_nbc > hst_nbc) - res = false; + res = isfalse; /* check for explicit hydrogens */ if (ndl_Hexp > hst_Htot) - res = false; + res = isfalse; /* p2c: checkmol.pas, line 8943: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -11210,7 +11210,7 @@ static boolean bondtypes_OK_strict (int int ndl_rc; /* new in v0.3d */ int hst_rc; /* new in v0.3d */ int ndl_btopo; /* new in v0.3d */ - boolean res = false; + boolean res = isfalse; /* p2c: checkmol.pas, line 8960: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -11242,33 +11242,33 @@ static boolean bondtypes_OK_strict (int else *ha = '\0';*/ /*$ENDIF */ - if (ndl_arom == true && hst_arom == true) - res = true; - if (ndl_arom == false && hst_arom == false) { + if (ndl_arom == istrue && hst_arom == istrue) + res = istrue; + if (ndl_arom == isfalse && hst_arom == isfalse) { if (ndl_btype == hst_btype) - res = true; + res = istrue; if (ndl_btype == 'l' && (hst_btype == 'S' || hst_btype == 'D')) - res = true; + res = istrue; if (ndl_btype == 's' && hst_btype == 'S') - res = true; + res = istrue; if (ndl_btype == 'd' && hst_btype == 'D') - res = true; + res = istrue; } /* a little exception: */ - if (ndl_arom == false && hst_arom == true) { + if (ndl_arom == isfalse && hst_arom == istrue) { if (ndl_btype == 'A') - res = true; + res = istrue; if (ndl_btype == 's' || ndl_btype == 'd') - res = true; + res = istrue; if (ndl_bond[ndl_b - 1].q_arom) - res = true; /* 0.3p */ + res = istrue; /* 0.3p */ } if (ndl_btype == 'a') - res = true; + res = istrue; /* new in v0.3d: strict comparison of topology (and even ring_count!) */ if (ndl_btopo < btopo_always_any || ndl_btopo == btopo_exact_rc) { if (ndl_rc != hst_rc) { - res = false; /* this excludes further ring annulations as well as */ + res = isfalse; /* this excludes further ring annulations as well as */ /* p2c: checkmol.pas, line 9001: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -11280,7 +11280,7 @@ static boolean bondtypes_OK_strict (int } else { if (ndl_btopo == btopo_excess_rc && hst_rc <= ndl_rc) { - res = false; + res = isfalse; /* p2c: checkmol.pas, line 9010: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -11304,7 +11304,7 @@ static boolean bondtypes_OK (int ndl_b, int ndl_rc; /* new in v0.3d */ int hst_rc; /* new in v0.3d */ int ndl_btopo; /* new in v0.3d */ - boolean res = false; + boolean res = isfalse; /* p2c: checkmol.pas, line 9032: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -11315,7 +11315,7 @@ static boolean bondtypes_OK (int ndl_b, str2 a1_el, a2_el; if (ndl_b < 1 || ndl_b > ndl_n_bonds || hst_b < 1 || hst_b > n_bonds) - return false; + return isfalse; if (opt_strict) /* new in v0.2f */ return (bondtypes_OK_strict (ndl_b, hst_b)); /* p2c: checkmol.pas, line 9051: @@ -11342,24 +11342,24 @@ static boolean bondtypes_OK (int ndl_b, // else // *ha = '\0'; /*$ENDIF */ - if (ndl_arom == true && hst_arom == true) - res = true; - if (ndl_arom == false && hst_arom == false) { + if (ndl_arom == istrue && hst_arom == istrue) + res = istrue; + if (ndl_arom == isfalse && hst_arom == isfalse) { if (ndl_btype == hst_btype) - res = true; + res = istrue; if (ndl_btype == 'l' && (hst_btype == 'S' || hst_btype == 'D')) - res = true; + res = istrue; if (ndl_btype == 's' && hst_btype == 'S') - res = true; + res = istrue; if (ndl_btype == 'd' && hst_btype == 'D') - res = true; + res = istrue; } /* a little exception: */ - if (ndl_arom == false && hst_arom == true) { + if (ndl_arom == isfalse && hst_arom == istrue) { if (ndl_btype == 'A') - res = true; + res = istrue; if (ndl_btype == 's' || ndl_btype == 'd') - res = true; + res = istrue; if (ndl_btype == 'D') { /* added in 0.2d: do not accept C=O etc. as C-O/arom */ a1 = ndl_bond[ndl_b - 1].a1; a2 = ndl_bond[ndl_b - 1].a2; @@ -11369,28 +11369,28 @@ static boolean bondtypes_OK (int ndl_b, && strcmp (a1_el, "S ") && strcmp (a2_el, "S ") && strcmp (a1_el, "SE") && strcmp (a2_el, "SE") && strcmp (a1_el, "TE") && strcmp (a2_el, "TE")) - res = true; + res = istrue; } if (ndl_bond[ndl_b - 1].q_arom) - res = true; /* 0.3p */ + res = istrue; /* 0.3p */ } if (ndl_btype == 'a') - res = true; + res = istrue; /* new in v0.3d: obey topology requirements in query structure */ if (ndl_btopo != btopo_any && ndl_btopo != btopo_always_any) { if (ndl_btopo == btopo_ring && hst_rc == 0) - res = false; + res = isfalse; if (ndl_btopo == btopo_chain && hst_rc > 0) - res = false; + res = isfalse; if (ndl_btopo == btopo_excess_rc && hst_rc <= ndl_rc) - res = false; + res = isfalse; if (ndl_btopo == btopo_exact_rc && hst_rc != ndl_rc) - res = false; + res = isfalse; } /* p2c: checkmol.pas, line 9098: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ - /* if res = false then tstr := ' bond topology mismatch '+inttostr(ndl_rc)+'/'+inttostr(hst_rc); */ + /* if res = isfalse then tstr := ' bond topology mismatch '+inttostr(ndl_rc)+'/'+inttostr(hst_rc); */ /*$ENDIF */ /* p2c: checkmol.pas, line 9102: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ @@ -11405,24 +11405,24 @@ static boolean bondtypes_OK (int ndl_b, static boolean matrix_OK (boolean (*m)[max_neighbors], int ndl_dim, int hst_dim) { /* new, recursive version in v0.2i: can handle up to max_neighbors substituents */ - boolean mr = false; + boolean mr = isfalse; matchmatrix lm; int i, ii, j, lndl_dim, lhst_dim; if (ndl_dim < 1 || ndl_dim > max_neighbors || hst_dim < 1 || hst_dim > max_neighbors || ndl_dim > hst_dim) - return false; + return isfalse; if (ndl_dim == 1) { for (i = 0; i < hst_dim; i++) { if (m[0][i]) - mr = true; + mr = istrue; } return mr; } for (i = 1; i <= hst_dim; i++) { if (m[0][i - 1]) { /* write remaining fields into a new matchmatrix which is smaller by 1x1 */ - memset (lm, false, sizeof (matchmatrix)); + memset (lm, isfalse, sizeof (matchmatrix)); for (j = 2; j <= ndl_dim; j++) { lhst_dim = 0; for (ii = 1; ii <= hst_dim; ii++) { @@ -11434,31 +11434,31 @@ static boolean matrix_OK (boolean (*m)[m } lndl_dim = ndl_dim - 1; if (matrix_OK (lm, lndl_dim, lhst_dim)) { /* recursive call to matrix_OK */ - return true; + return istrue; /* stop any further work immediately */ } } } - return false; + return isfalse; } static boolean is_flat (double angle_deg) { /* new in v0.3j */ if (fabs (angle_deg) > 5 && fabs (angle_deg) < 175) - return false; + return isfalse; else - return true; + return istrue; } static boolean chirality_OK (int *ndl_cp, int *hst_cp) { - boolean res = true; + boolean res = istrue; double ndl_ct, hst_ct, ndl_ct_deg, hst_ct_deg; p_3d np1, np2, np3, np4, hp1, hp2, hp3, hp4; int level = 0; int i; - boolean up = false, down = false, updown = false; + boolean up = isfalse, down = isfalse, updown = isfalse; int ta1, ta2, ta3, ta4, ba1, ba2, FORLIM; /* fill temporary atom variables */ @@ -11489,9 +11489,9 @@ static boolean chirality_OK (int *ndl_cp ba1 = ndl_bond[i].a1; ba2 = ndl_bond[i].a2; if (ba1 == ta1 && ndl_bond[i].stereo == bstereo_up) { - up = true; + up = istrue; if (ba2 == ta2 || ba2 == ta3 || ba2 == ta4) { - updown = true; + updown = istrue; if (ba2 == ta2) np1.z += 0.8; if (ba2 == ta3) @@ -11503,9 +11503,9 @@ static boolean chirality_OK (int *ndl_cp level++; } if (ba1 == ta1 && ndl_bond[i].stereo == bstereo_down) { - down = true; + down = istrue; if (ba2 == ta2 || ba2 == ta3 || ba2 == ta4) { - updown = true; + updown = istrue; if (ba2 == ta2) np1.z -= 0.8; if (ba2 == ta3) @@ -11517,9 +11517,9 @@ static boolean chirality_OK (int *ndl_cp level--; } if (ba2 == ta1 && ndl_bond[i].stereo == bstereo_up) { - down = true; + down = istrue; if (ba1 == ta2 || ba1 == ta3 || ba1 == ta4) { - updown = true; + updown = istrue; if (ba1 == ta2) np1.z -= 0.8; if (ba1 == ta3) @@ -11531,9 +11531,9 @@ static boolean chirality_OK (int *ndl_cp level--; } if (ba2 == ta1 && ndl_bond[i].stereo == bstereo_down) { - up = true; + up = istrue; if (ba1 == ta2 || ba1 == ta3 || ba1 == ta4) { - updown = true; + updown = istrue; if (ba1 == ta2) np1.z += 0.8; if (ba1 == ta3) @@ -11546,7 +11546,7 @@ static boolean chirality_OK (int *ndl_cp } } } /* for i ... */ - if (updown == false && level != 0) { + if (updown == isfalse && level != 0) { if (level > 0) np2.z += 0.3; if (level < 0) @@ -11580,9 +11580,9 @@ static boolean chirality_OK (int *ndl_cp hp4.z = atom[ta4 - 1].z; /* now check all haystack bonds if we should care about up/down bonds */ level = 0; - updown = false; - up = false; - down = false; + updown = isfalse; + up = isfalse; + down = isfalse; if (n_bonds > 0) { FORLIM = n_bonds; for (i = 0; i < FORLIM; i++) { @@ -11590,9 +11590,9 @@ static boolean chirality_OK (int *ndl_cp ba1 = bond[i].a1; ba2 = bond[i].a2; if (ba1 == ta1 && bond[i].stereo == bstereo_up) { - up = true; + up = istrue; if (ba2 == ta2 || ba2 == ta3 || ba2 == ta4) { - updown = true; + updown = istrue; if (ba2 == ta2) hp1.z += 0.8; if (ba2 == ta3) @@ -11604,9 +11604,9 @@ static boolean chirality_OK (int *ndl_cp level++; } if (ba1 == ta1 && bond[i].stereo == bstereo_down) { - down = true; + down = istrue; if (ba2 == ta2 || ba2 == ta3 || ba2 == ta4) { - updown = true; + updown = istrue; if (ba2 == ta2) hp1.z -= 0.8; if (ba2 == ta3) @@ -11618,9 +11618,9 @@ static boolean chirality_OK (int *ndl_cp level--; } if (ba2 == ta1 && bond[i].stereo == bstereo_up) { - down = true; + down = istrue; if (ba1 == ta2 || ba1 == ta3 || ba1 == ta4) { - updown = true; + updown = istrue; if (ba1 == ta2) hp1.z -= 0.8; if (ba1 == ta3) @@ -11632,9 +11632,9 @@ static boolean chirality_OK (int *ndl_cp level--; } if (ba2 == ta1 && bond[i].stereo == bstereo_down) { - up = true; + up = istrue; if (ba1 == ta2 || ba1 == ta3 || ba1 == ta4) { - updown = true; + updown = istrue; if (ba1 == ta2) hp1.z += 0.8; if (ba1 == ta3) @@ -11647,7 +11647,7 @@ static boolean chirality_OK (int *ndl_cp } } } /* for i ... */ - if (updown == false && level != 0) { + if (updown == isfalse && level != 0) { if (level > 0) hp2.z += 0.3; if (level < 0) @@ -11670,16 +11670,16 @@ static boolean chirality_OK (int *ndl_cp /* if (abs(ndl_ct_deg) > 5) and (abs(ndl_ct_deg) < 175) and (abs(hst_ct_deg) > 5) and (abs(hst_ct_deg) < 175) and - (ndl_ct_deg * hst_ct_deg < 0) then res := false; + (ndl_ct_deg * hst_ct_deg < 0) then res := isfalse; */ if (((!is_flat (ndl_ct_deg)) && (!is_flat (hst_ct_deg))) && ndl_ct_deg * hst_ct_deg < 0) - res = false; + res = isfalse; if (rs_strict) { if (((is_flat (ndl_ct_deg) && (!is_flat (hst_ct_deg))) || (is_flat (hst_ct_deg) && (!is_flat (ndl_ct_deg)))) || ndl_ct_deg * hst_ct_deg < 0) - res = false; + res = isfalse; } return res; } @@ -11687,7 +11687,7 @@ static boolean chirality_OK (int *ndl_cp static boolean ndl_maybe_chiral (int na) { /* new in v0.3h */ - boolean res = false; + boolean res = isfalse; str2 el; str3 at; int n_nb; @@ -11696,21 +11696,21 @@ static boolean ndl_maybe_chiral (int na) strcpy (at, ndl_atom[na - 1].atype); n_nb = ndl_atom[na - 1].neighbor_count; if (!strcmp (at, "C3 ") && n_nb > 2) - res = true; + res = istrue; if (!strcmp (el, "N ")) { if (!strcmp (at, "N3+") && n_nb == 4) - res = true; + res = istrue; } if (!strcmp (el, "S ")) { /* sulfoxide */ if ((n_nb == 3) && (ndl_hetatom_count (na) == 1)) - res = true; + res = istrue; } if (strcmp (el, "P ") && strcmp (el, "AS")) /* "As" added in v0.3j */ return res; if (n_nb > 3) /* are we missing something here? */ - res = true; + res = istrue; if (ndl_hetatom_count (na) >= 2) /* v0.3m; ignore phosphates etc. */ - res = false; + res = isfalse; return res; } @@ -11760,18 +11760,18 @@ static boolean is_matching (int *ndl_xmp /*$IFDEF debug */ //debugoutput ("needle and haystack matchpaths are of different length"); /*$ENDIF */ - return false; + return isfalse; } ndl_a = ndl_mp[ndl_mp_len - 1]; hst_a = hst_mp[hst_mp_len - 1]; - ndl_atom[ndl_a - 1].tag = false; + ndl_atom[ndl_a - 1].tag = isfalse; /* new in v0.3o: mark the last needle atom as "visited" */ if (ndl_mp_len > 1) { prev_ndl_a = ndl_mp[ndl_mp_len - 2]; prev_hst_a = hst_mp[hst_mp_len - 2]; } /* if geometry checking is on, check it here */ - if (ez_search == true && ndl_mp_len > 3) { + if (ez_search == istrue && ndl_mp_len > 3) { na1 = ndl_mp[ndl_mp_len - 1]; na2 = ndl_mp[ndl_mp_len - 2]; na3 = ndl_mp[ndl_mp_len - 3]; @@ -11782,7 +11782,7 @@ static boolean is_matching (int *ndl_xmp ha4 = hst_mp[hst_mp_len - 4]; prev_ndl_b = get_ndl_bond (na2, na3); prev_hst_b = get_bond (ha2, ha3); - if (ndl_bond[prev_ndl_b - 1].btype == 'D' && bond[prev_hst_b - 1].arom == false + if (ndl_bond[prev_ndl_b - 1].btype == 'D' && bond[prev_hst_b - 1].arom == isfalse && (ndl_bond[prev_ndl_b - 1].stereo != bstereo_double_either && bond[prev_hst_b - 1].stereo != bstereo_double_either) /* 0.3x always match if needle and/or haystack bond is double_either */ @@ -11825,21 +11825,21 @@ static boolean is_matching (int *ndl_xmp /*$IFDEF debug */ //debugoutput ("E/Z geometry mismatch"); /*$ENDIF */ - return false; + return isfalse; } } } /* end of E/Z geometry check */ /* check whatever can be checked as early as now: */ /* e.g. different elements or more substituents on needle atom than on haystack */ if (!atomtypes_OK (ndl_a, hst_a)) - return false; + return isfalse; /* positive scenarios, e.g. one-atom fragments (v0.3o) */ if (atom[hst_a - 1].neighbor_count == 0 && ndl_atom[ndl_a - 1].neighbor_count == 0) { if (!atomtypes_OK (ndl_a, hst_a)) - return false; + return isfalse; /* p2c: checkmol.pas: Note: Eliminated unused assignment statement [338] */ - atom[hst_a - 1].tag = true; - return true; + atom[hst_a - 1].tag = istrue; + return istrue; } /* and other possibilities: */ ndl_b = get_ndl_bond (prev_ndl_a, ndl_a); @@ -11858,13 +11858,13 @@ static boolean is_matching (int *ndl_xmp /* debugoutput(' failed match of bonds '+inttostr(ndl_b)+'/'+inttostr(hst_b)); */ /*$ENDIF */ - return false; + return isfalse; } } /* a) we reached the end of our needle fragment (and atom/bond types match) */ if ((ndl_atom[ndl_a - 1].neighbor_count == 1) && atomtypes_OK (ndl_a, hst_a) && bondtypes_OK (ndl_b, hst_b)) { - return true; + return istrue; /* p2c: checkmol.pas, line 9549: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -11874,7 +11874,7 @@ static boolean is_matching (int *ndl_xmp /* a.1) haystack fragment forms a ring, but needle does not; v0.3m */ if ((matchpath_pos (ndl_a, ndl_mp) == matchpath_length (ndl_mp)) && (matchpath_pos (hst_a, hst_mp) < matchpath_length (hst_mp))) { - return false; + return isfalse; /* p2c: checkmol.pas, line 9559: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -11891,7 +11891,7 @@ static boolean is_matching (int *ndl_xmp if (!((matchpath_pos (ndl_a, ndl_mp) > 1 && (rs_search || ndl_atom[ndl_a -1].stereo_care)) && ndl_maybe_chiral (ndl_a))) { /* new in v0.3h */ - return true; + return istrue; } /* end of 1st chirality check */ na1 = ndl_a; /* the (potential) chiral center (v0.3f) */ na2 = ndl_mp[matchpath_pos (ndl_a, ndl_mp) - 2]; @@ -11917,14 +11917,14 @@ static boolean is_matching (int *ndl_xmp /*$IFDEF debug */ //debugoutput ("chirality check failed at ring junction"); /*$ENDIF */ - return false; + return isfalse; } /* p2c: checkmol.pas, line 9596: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ //debugoutput ("chirality check succeeded at ring junction"); /*$ENDIF */ - return true; + return istrue; /* p2c: checkmol.pas, line 9602: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -11932,7 +11932,7 @@ static boolean is_matching (int *ndl_xmp /*$ENDIF */ } else { - return false; + return isfalse; /* p2c: checkmol.pas, line 9609: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -11962,11 +11962,11 @@ static boolean is_matching (int *ndl_xmp } /* v0.3o: mark all neighbor atoms as "visited" */ for (i = 0; i < ndl_n_nb; i++) - ndl_atom[ndl_nb[i] - 1].tag = false; + ndl_atom[ndl_nb[i] - 1].tag = isfalse; /* now that the neighbor-arrays are filled, get all */ /* combinations of matches recursively; */ /* first, initialize the match matrix */ - memset (mm, false, sizeof (matchmatrix)); /* new in v0.2i */ + memset (mm, isfalse, sizeof (matchmatrix)); /* new in v0.2i */ /* make sure there are not too many neighbors (max. max_neighbors) */ if (ndl_n_nb > max_neighbors || n_nb > max_neighbors) { /* updated in v0.2i */ /* p2c: checkmol.pas, line 9644: @@ -11974,7 +11974,7 @@ static boolean is_matching (int *ndl_xmp /*$IFDEF debug */ //debugoutput ("too many neighbors - exiting"); /*$ENDIF */ - return false; + return isfalse; } /* check if matchpath is not already filled up */ if (matchpath_length (ndl_mp) == max_matchpath_length) { @@ -11983,11 +11983,11 @@ static boolean is_matching (int *ndl_xmp /*$IFDEF debug */ //debugoutput ("matchpath too int - exiting"); /*$ENDIF */ - return false; + return isfalse; } /* next, check which chain of the needle matches which chain of the haystack */ for (i = 0; i < ndl_n_nb; i++) { - emptyline = true; + emptyline = istrue; next_ndl_a = ndl_nb[i]; for (j = 0; j < n_nb; j++) { next_hst_a = hst_nb[j]; @@ -12003,16 +12003,16 @@ static boolean is_matching (int *ndl_xmp ("Warning: max. number of match recursions (%i) reached, reverting to non-exhaustive match\n", max_match_recursion_depth); //n_rings = max_rings; - return true; + return istrue; } - mm[i][j] = true; - emptyline = false; + mm[i][j] = istrue; + emptyline = isfalse; } } /* if a needle substituent does not match any of the haystack substituents, */ /* stop any further work immediately */ if (emptyline) - return false; + return isfalse; } /* finally, check the content of the matrix */ res = matrix_OK (mm, ndl_n_nb, n_nb); @@ -12034,7 +12034,7 @@ static boolean is_matching (int *ndl_xmp if (n_hits == 1) { /* a unique match ==> kick out any other match at this pos. */ for (m = 1; m <= max_neighbors; m++) { if (m != j) - mm[l - 1][m - 1] = false; + mm[l - 1][m - 1] = isfalse; } } } @@ -12074,7 +12074,7 @@ static boolean is_matching (int *ndl_xmp /*$IFDEF debug */ //debugoutput ("chirality check failed"); /*$ENDIF */ - res = false; + res = isfalse; } else { /* p2c: checkmol.pas, line 9755: @@ -12096,7 +12096,7 @@ static boolean quick_match () { /* added in v0.2c */ int i; - boolean res = true; + boolean res = istrue; /* str3 ndl_atype;*/ str2 ndl_el; /* v0.3l */ int ndl_chg = 0; /* v0.3l */ @@ -12105,7 +12105,7 @@ static boolean quick_match () if ((ez_search || rs_search) && ndl_n_heavyatoms > 3) /* v0.3f, v0.3m, v0.3o */ - return false; + return isfalse; if (ndl_n_atoms < 1 || n_atoms < 1 || ndl_n_atoms > n_atoms || ndl_n_bonds > n_bonds) { /* just to be sure... */ /* p2c: checkmol.pas, line 9786: @@ -12114,51 +12114,51 @@ static boolean quick_match () /* p2c: checkmol.pas: Note: Eliminated unused assignment statement [338] */ //debugoutput (" ==> quick_match failed"); /*$ENDIF */ - return false; + return isfalse; } if (ndl_n_heavyatoms > 1) { for (i = 0; i < ndl_n_atoms; i++) { - /*if atom^[i].atype <> ndl_atom^[i].atype then res := false; (* changed in */ + /*if atom^[i].atype <> ndl_atom^[i].atype then res := isfalse; (* changed in */ if (strcmp (atom[i].element, ndl_atom[i].element)) /* v0.2k */ - return false; + return isfalse; // if (atom[i].formal_charge != ndl_atom[i].formal_charge) /* v0.3o */ - //res = false; + //res = isfalse; if (opt_chg) { if (ndl_atom[i].formal_charge != atom[i].formal_charge) - return false; + return isfalse; } /* else { if (ndl_atom[i].formal_charge != 0 && atom[i].formal_charge != 0 && ndl_atom[i].formal_charge != atom[i].formal_charge) - return false; + return isfalse; } */ /* v0.3x: isotopes must be the same */ if (opt_iso) { if (ndl_atom[i].nucleon_number != atom[i].nucleon_number) - return false; + return isfalse; } /* else { if (ndl_atom[i].nucleon_number != 0 && atom[i].nucleon_number != 0 && ndl_atom[i].nucleon_number != atom[i].nucleon_number) - return false; + return isfalse; }*/ /* v0.3x: radicals must be the same */ if (opt_rad) { if (ndl_atom[i].radical_type != atom[i].radical_type) - return false; + return isfalse; } /* else { if (ndl_atom[i].radical_type != 0 && atom[i].radical_type != 0 && ndl_atom[i].radical_type != atom[i].radical_type) - return false; + return isfalse; }*/ } @@ -12174,7 +12174,7 @@ static boolean quick_match () for (i = 0; i < ndl_n_bonds; i++) { if (ndl_bond[i].a1 != bond[i].a1 || ndl_bond[i].a2 != bond[i].a2 || ndl_bond[i].btype != bond[i].btype) - return false; + return isfalse; } } /* p2c: checkmol.pas, line 9810: @@ -12203,21 +12203,21 @@ static boolean quick_match () !strcmp (atom[i].element, ndl_el)) { if (opt_chg || opt_strict) { if (ndl_chg != atom[i].formal_charge) - return false; + return isfalse; } if (opt_iso || opt_strict) { if (ndl_iso != atom[i].nucleon_number) - return false; + return isfalse; } if (opt_rad || opt_strict) { if (ndl_rad != atom[i].radical_type) - return false; + return isfalse; } - return true; + return istrue; } else { - res=false; + res=isfalse; } } } @@ -12241,7 +12241,7 @@ static void perform_match () boolean qm; /* v0.3l */ /* check for NoStruct (0 atoms); v0.3l */ if (n_atoms == 0 || ndl_n_atoms == 0) { - matchresult = false; + matchresult = isfalse; /* p2c: checkmol.pas, line 9849: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -12253,7 +12253,7 @@ static void perform_match () /* the same number of atoms, bonds, and rings */ if (opt_exact && opt_iso) /* 0.3x */ { if (n_heavyatoms != ndl_n_heavyatoms || n_heavybonds != ndl_n_heavybonds) { - matchresult = false; + matchresult = isfalse; /* p2c: checkmol.pas, line 9861: * Note: Turbo Pascal conditional compilation directive was ignored [218] */ /*$IFDEF debug */ @@ -12266,13 +12266,13 @@ static void perform_match () /* have a quick look if needle and haystack are identical molfiles */ qm = quick_match (); /* v0.3l */ if (qm) { - matchresult = true; + matchresult = istrue; clear_ndl_atom_tags (); /* v0.3o */ return; } - /* if we have only one heavy atom and quick_match fails, return "false"; v0.3l */ + /* if we have only one heavy atom and quick_match fails, return "isfalse"; v0.3l */ if (ndl_n_heavyatoms == 1) { - matchresult = false; + matchresult = isfalse; return; } /* p2c: checkmol.pas, line 9881: @@ -12287,13 +12287,13 @@ static void perform_match () /*$IFDEF debug */ /* debugoutput('neighbor atoms: '+inttostr(ndl_n_nb)+' heteroatom neighbors: '+inttostr(ndl_n_hc)); */ /*$ENDIF */ - matchresult = false; + matchresult = isfalse; for (j = 0; j < max_matchpath_length; j++) { ndl_matchpath[j] = 0; hst_matchpath[j] = 0; } ndl_matchpath[0] = ndl_ref_atom; - while (i < n_atoms && matchresult == false) { + while (i < n_atoms && matchresult == isfalse) { i++; n_nb = atom[i - 1].neighbor_count; n_hc = hetatom_count (i); @@ -12313,7 +12313,7 @@ static void perform_match () /* if matchresult then debugoutput('matching atom in haystack: '+inttostr(i)+' ('+atom^[i].atype+')'); */ /*$ENDIF */ if (matchresult) /* v0.3o; mark this fragment as matched */ - atom[i - 1].tag = true; + atom[i - 1].tag = istrue; } } } @@ -12325,8 +12325,8 @@ static void clear_rings () memset (ring, 0, sizeof (ringlist)); for (i = 0; i < max_rings; i++) { /* new in v0.3 */ ringprop[i].size = 0; - ringprop[i].arom = false; - ringprop[i].envelope = false; + ringprop[i].arom = isfalse; + ringprop[i].envelope = isfalse; } if (n_atoms > 0) { FORLIM = n_atoms; @@ -12414,28 +12414,28 @@ static void chk_envelopes () return; FORLIM = n_rings; for (i = 1; i < FORLIM; i++) { - found_ring = false; + found_ring = isfalse; j = 0; pli = ringprop[i].size; /* path_length(ring^[i]); */ - while (j < i && found_ring == false) { + while (j < i && found_ring == isfalse) { j++; - found_all_atoms = true; + found_all_atoms = istrue; pl = ringprop[j - 1].size; /* path_length(ring^[j]); */ for (k = 0; k < pl; k++) { - found_atom = false; + found_atom = isfalse; a = ring[j - 1][k]; for (l = 0; l < pli; l++) { if (ring[i][l] == a) - found_atom = true; + found_atom = istrue; } - if (found_atom == false) - found_all_atoms = false; + if (found_atom == isfalse) + found_all_atoms = isfalse; } if (found_all_atoms) - found_ring = true; + found_ring = istrue; } if (found_ring) - ringprop[i].envelope = true; + ringprop[i].envelope = istrue; } } @@ -12447,7 +12447,7 @@ static void update_ringcount () chk_envelopes (); FORLIM = n_rings; for (i = 0; i < FORLIM; i++) { - if (ringprop[i].envelope == false) { + if (ringprop[i].envelope == isfalse) { pl = ringprop[i].size; /* path_length(ring^[i]); (* v0.3d */ a2 = ring[i][pl - 1]; for (j = 0; j < pl; j++) { @@ -12467,11 +12467,11 @@ static boolean normalize_ionic_bonds () /* changed from a procedure into a function in v0.3m */ int i, a1, a2, fc1, fc2; char bt; - boolean res = false; /* v0.3m */ + boolean res = isfalse; /* v0.3m */ int FORLIM; /* v0.3m */ if (n_bonds == 0) - return false; + return isfalse; FORLIM = n_bonds; for (i = 0; i < FORLIM; i++) { a1 = bond[i].a1; @@ -12490,10 +12490,10 @@ static boolean normalize_ionic_bonds () bond[i].btype = 'T'; if (bt == 'S') bond[i].btype = 'D'; - res = true; /* v0.3m */ + res = istrue; /* v0.3m */ } } - return res; /* v0.3m (return true if any change was made */ + return res; /* v0.3m (return istrue if any change was made */ } #if 0 @@ -12510,14 +12510,14 @@ static void chk_wildcard_rings () // ne str3 at; char bt; - if (ndl_querymol == false) + if (ndl_querymol == isfalse) return; if (ndl_n_rings == 0) return; // now look for any not-yet-aromatic rings which contain a wildcard for (i = 0; i < ndl_n_rings; i++) { - wcr = false; - if (ndl_ringprop[i].arom == false) { + wcr = isfalse; + if (ndl_ringprop[i].arom == isfalse) { rs = ndl_ringprop[i].size; a2 = ndl_ring[i][rs]; for (j = 0; j < rs; j++) { @@ -12526,9 +12526,9 @@ static void chk_wildcard_rings () // ne strcpy (at, ndl_atom[a1].atype); bt = ndl_bond[b].btype; if (!strcmp (at, "A ") || !strcmp (at, "Q ")) - wcr = true; + wcr = istrue; if (bt == 'l' || bt == 's' || bt == 'd' || bt == 'a') - wcr = true; + wcr = istrue; a2 = a1; } if (wcr) { // if yes, flag all atoms and bonds in this ring as "potentially" aromatic @@ -12541,8 +12541,8 @@ static void chk_wildcard_rings () // ne b = get_ndl_bond (a1, a2); strcpy (at, ndl_atom[a1].atype); bt = ndl_bond[b].btype; - ndl_atom[a1].q_arom = true; - ndl_bond[b].q_arom = true; + ndl_atom[a1].q_arom = istrue; + ndl_bond[b].q_arom = istrue; a2 = a1; } } @@ -12550,7 +12550,7 @@ static void chk_wildcard_rings () // ne } // and now undo this flagging for all rings which contain no wildcard for (i = 0; i < ndl_n_rings; i++) { - wcr = false; + wcr = isfalse; rs = ndl_ringprop[i].size; a2 = ndl_ring[i][rs]; for (j = 0; j < rs; j++) { @@ -12559,9 +12559,9 @@ static void chk_wildcard_rings () // ne strcpy (at, ndl_atom[a1].atype); bt = ndl_bond[b].btype; if (!strcmp (at, "A ") || !strcmp (at, "Q ")) - wcr = true; + wcr = istrue; if (bt == 'l' || bt == 's' || bt == 'd' || bt == 'a') - wcr = true; + wcr = istrue; a2 = a1; } if (!wcr) { // if yes, unflag all atoms and bonds in this ring @@ -12571,8 +12571,8 @@ static void chk_wildcard_rings () // ne b = get_ndl_bond (a1, a2); strcpy (at, ndl_atom[a1].atype); bt = ndl_bond[b].btype; - ndl_atom[a1].q_arom = false; - ndl_bond[b].q_arom = false; + ndl_atom[a1].q_arom = isfalse; + ndl_bond[b].q_arom = isfalse; a2 = a1; } } @@ -12666,7 +12666,7 @@ int main (int argc, char *argv[]) puts (molbuf[i - 1]); exit (3); } - mol_OK = true; /* added in v0.2i */ + mol_OK = istrue; /* added in v0.2i */ if (!strcmp (filetype, "alchemy")) read_molfile (ndl_molfilename); if (!strcmp (filetype, "sybyl")) @@ -12697,7 +12697,7 @@ int main (int argc, char *argv[]) printf ("Warning: max. number of rings (%i) reached, reverting to SSR search\n", max_rings); ringsearch_mode = rs_ssr; - auto_ssr = true; /* v0.3n */ + auto_ssr = istrue; /* v0.3n */ clear_rings (); max_vringsize = ssr_vringsize; /* v0.3n (was: 10) */ chk_ringbonds (); @@ -12749,7 +12749,7 @@ int main (int argc, char *argv[]) } chk_functionalgroups (); if (opt_none) - opt_text = true; + opt_text = istrue; if (opt_text) write_fg_text (); if (opt_text_de) @@ -12802,8 +12802,8 @@ int main (int argc, char *argv[]) li = 1; get_filetype (filetype, molfilename); if (strcmp (filetype, "unknown")) { - found_arominfo = false; /* added in v0.2b */ - mol_OK = true; /* added in v0.2i */ + found_arominfo = isfalse; /* added in v0.2b */ + mol_OK = istrue; /* added in v0.2i */ if (!strcmp (filetype, "alchemy")) read_molfile (molfilename); if (!strcmp (filetype, "sybyl")) @@ -12893,23 +12893,23 @@ int main (int argc, char *argv[]) /* v0.3o: takes care of disconnected fragment... */ clear_atom_tags (); set_ndl_atom_tags (); - matchsummary = true; + matchsummary = istrue; perform_match (); matchsummary = matchresult; - if (count_tagged_ndl_heavyatoms () > 0 && matchsummary == true) { + if (count_tagged_ndl_heavyatoms () > 0 && matchsummary == istrue) { do { if (rs_strict) ndl_ref_atom = find_ndl_ref_atom_cv (); else ndl_ref_atom = find_ndl_ref_atom (); perform_match (); - if (matchresult == false) - matchsummary = false; + if (matchresult == isfalse) + matchsummary = isfalse; } - while (count_tagged_ndl_heavyatoms () != 0 && matchsummary != false); + while (count_tagged_ndl_heavyatoms () != 0 && matchsummary != isfalse); } /* end of disconnected-fragment matching (v0.3o) */ - if (matchsummary == true) { /* v0.3o */ + if (matchsummary == istrue) { /* v0.3o */ if (opt_molout) { FORLIM = molbufindex; for (i = 1; i <= FORLIM; i++) @@ -12921,11 +12921,11 @@ int main (int argc, char *argv[]) else { if (ndl_n_heavyatoms == n_heavyatoms && ndl_n_heavybonds == n_heavybonds) - fp_exacthit = true; + fp_exacthit = istrue; else - fp_exacthit = false; + fp_exacthit = isfalse; if (fp_exacthit) - fp_exactblock = true; + fp_exactblock = istrue; if (fpformat == fpf_boolean) { if (fp_exacthit) /* inttostr(mol_count), REPACE!!! */ printf ("%i:TX\n", mol_count); @@ -12954,7 +12954,7 @@ int main (int argc, char *argv[]) printf ("%lld\n", fpdecimal); fpindex = 0; fpdecimal = 0; - fp_exactblock = false; + fp_exactblock = isfalse; } zap_molecule (); molbufindex = 0; @@ -12967,7 +12967,7 @@ int main (int argc, char *argv[]) printf ("%i:unknown file format\n", mol_count); } } - while (mol_in_queue != false); + while (mol_in_queue != isfalse); /* if filetype <> 'unknown' */ if (opt_fp && fpformat == fpf_decimal && fpindex > 0) { if (fp_exactblock) @@ -12994,63 +12994,63 @@ static void init_globals_dll ( ) //printf("init_globals_dll\n"); int i; - opt_verbose = false; - opt_debug = false; - opt_stdin = false; - opt_text = false; - opt_code = false; - opt_bin = false; - opt_bitstring = false; - opt_molout = false; - opt_molstat = false; - opt_molstat_X = false; - opt_xmdlout = false; - opt_fp = false; /* new in v0.3m */ - /*cm_mdlmolfile := false; */ - found_arominfo = false; - found_querymol = false; - ndl_querymol = false; + opt_verbose = isfalse; + opt_debug = isfalse; + opt_stdin = isfalse; + opt_text = isfalse; + opt_code = isfalse; + opt_bin = isfalse; + opt_bitstring = isfalse; + opt_molout = isfalse; + opt_molstat = isfalse; + opt_molstat_X = isfalse; + opt_xmdlout = isfalse; + opt_fp = isfalse; /* new in v0.3m */ + /*cm_mdlmolfile := isfalse; */ + found_arominfo = isfalse; + found_querymol = isfalse; + ndl_querymol = isfalse; opt_rs = rs_sar; /* v0.3i */ ringsearch_mode = opt_rs; - rfile_is_open = false; /* new in v0.2g */ - ez_flag = false; /* new in v0.3f */ - chir_flag = false; /* new in v0.3f */ + rfile_is_open = isfalse; /* new in v0.2g */ + ez_flag = isfalse; /* new in v0.3f */ + chir_flag = isfalse; /* new in v0.3f */ n_Ctot = 0; n_Otot = 0; n_Ntot = 0; /* new in v0.3g */ //for (i = 0; i < max_fg; i++) - // fg[i] = false; + // fg[i] = isfalse; memset (fg, 0, sizeof (fglist)); if (!yet_initialized) { molbuf = (void *) safe_malloc (sizeof (molbuftype)); - opt_exact = false; - opt_strict = false; /* new in v0.2f */ - opt_metalrings = false; /* new in v0.3 */ - opt_geom = false; /* new in v0.3d */ - opt_chiral = false; /* new in v0.3f */ - opt_iso = false; /* new in v0.3x */ - opt_chg = false; /* new in v0.3x */ - opt_rad = false; /* new in v0.3x */ - ez_search = false; /* new in v0.3d */ - rs_search = false; /* new in v0.3f */ - rs_strict = false; /* new in v0.3j */ + opt_exact = isfalse; + opt_strict = isfalse; /* new in v0.2f */ + opt_metalrings = isfalse; /* new in v0.3 */ + opt_geom = isfalse; /* new in v0.3d */ + opt_chiral = isfalse; /* new in v0.3f */ + opt_iso = isfalse; /* new in v0.3x */ + opt_chg = isfalse; /* new in v0.3x */ + opt_rad = isfalse; /* new in v0.3x */ + ez_search = isfalse; /* new in v0.3d */ + rs_search = isfalse; /* new in v0.3f */ + rs_strict = isfalse; /* new in v0.3j */ ndl_n_Ctot = 0; ndl_n_Otot = 0; ndl_n_Ntot = 0; /* new in v0.3g */ - yet_initialized = true; + yet_initialized = istrue; } - ether_generic = false; /* v0.3j */ - amine_generic = false; /* v0.3j */ - hydroxy_generic = false; /* v0.3j */ + ether_generic = isfalse; /* v0.3j */ + amine_generic = isfalse; /* v0.3j */ + hydroxy_generic = isfalse; /* v0.3j */ fpformat = fpf_decimal; /* v0.3m */ fpindex = 0; /* v0.3m */ - fp_exacthit = false; /* v0.3m */ - fp_exactblock = false; /* v0.3m */ + fp_exacthit = isfalse; /* v0.3m */ + fp_exactblock = isfalse; /* v0.3m */ tmfcode = 0; /* v0.3m */ - tmfmismatch = false; /* v0.3m */ - auto_ssr = false; + tmfmismatch = isfalse; /* v0.3m */ + auto_ssr = isfalse; recursion_depth = 0; } @@ -13091,7 +13091,7 @@ static void mm_elab_mol (boolean checkmo exit (3); } - if (checkmol_mode == true) + if (checkmol_mode == istrue) progmode = pmCheckMol; else progmode = pmMatchMol; @@ -13117,7 +13117,7 @@ static void mm_elab_mol (boolean checkmo printf ("Warning: max. number of rings (%i) reached, reverting to SSR search\n", max_rings); ringsearch_mode = rs_ssr; - auto_ssr = true; + auto_ssr = istrue; clear_rings (); max_vringsize = ssr_vringsize; chk_ringbonds (); @@ -13158,22 +13158,22 @@ DLLEXPORT void mm_set_current_mol_as_que //chk_wildcard_rings (); /* 0.3p */ set_ndl_atom_tags (); /* v0.3o */ if (opt_geom) /* v0.3d */ - ez_search = true; + ez_search = istrue; else if (!ez_flag && ez_search) - ez_search = false; //chir_flag initialized in read_MDLmolfile, otherwise we lose that info + ez_search = isfalse; //chir_flag initialized in read_MDLmolfile, otherwise we lose that info if (opt_chiral) { /* v0.3f */ - rs_search = true; + rs_search = istrue; //printf("%i\n",rs_search); } else if (!chir_flag && rs_search) { - rs_search = false; //chir_flag initialized in read_MDLmolfile, otherwise we lose that info + rs_search = isfalse; //chir_flag initialized in read_MDLmolfile, otherwise we lose that info //printf("%i\n",rs_search); } if (opt_chiral && opt_strict && opt_exact) /* new in v0.3j */ - rs_strict = true; + rs_strict = istrue; else - rs_strict = false; + rs_strict = isfalse; /* if (rs_strict) // v0.3j ndl_ref_atom = find_ndl_ref_atom_cv (); //ndl_ref_atom = find_ndl_ref_atom (); @@ -13227,7 +13227,7 @@ static void mm_read_input_line (char *st //var //yyy:pchar; - mol_in_queue = false; + mol_in_queue = isfalse; if (molbufindex < (max_atoms + max_bonds + slack)) { //yyy:=Pchar(IntToStr(molbufindex)); @@ -13296,12 +13296,12 @@ static void mm_set_mol_dll (const char * DLLEXPORT void cm_set_mol (const char *st, int normalize_ionic_bnds) { - mm_set_mol_dll (st, true, (normalize_ionic_bnds != FEATURE_OFF)); + mm_set_mol_dll (st, istrue, (normalize_ionic_bnds != FEATURE_OFF)); } DLLEXPORT void mm_set_mol (const char *st) { - mm_set_mol_dll (st, false, true); + mm_set_mol_dll (st, isfalse, istrue); } DLLEXPORT void xm_set_strict_typing (int strict_typing) @@ -13309,7 +13309,7 @@ DLLEXPORT void xm_set_strict_typing (int if (!yet_initialized) init_globals_dll (); opt_strict = (strict_typing != FEATURE_OFF); - //opt_strict=false; //This never worked right and is harmful + //opt_strict=isfalse; //This never worked right and is harmful } DLLEXPORT void mm_set_r_s_check (int r_s_check) @@ -13379,20 +13379,20 @@ DLLEXPORT int mm_match () ndl_ref_atom = find_ndl_ref_atom (); clear_atom_tags (); set_ndl_atom_tags (); - matchsummary = true; + matchsummary = istrue; perform_match (); matchsummary = matchresult; - if (count_tagged_ndl_heavyatoms () > 0 && matchsummary == true) { + if (count_tagged_ndl_heavyatoms () > 0 && matchsummary == istrue) { do { if (rs_strict) ndl_ref_atom = find_ndl_ref_atom_cv (); else ndl_ref_atom = find_ndl_ref_atom (); perform_match (); - if (matchresult == false) - matchsummary = false; + if (matchresult == isfalse) + matchsummary = isfalse; } - while (count_tagged_ndl_heavyatoms () != 0 && matchsummary != false); + while (count_tagged_ndl_heavyatoms () != 0 && matchsummary != isfalse); } //-----------------------------------------------------