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| Rev 17890 | Rev 17891 | ||
|---|---|---|---|
| Line 994... | Line 994... | ||
| 994 | tmfmismatch = false; /* v0.3m */ |
994 | tmfmismatch = false; /* v0.3m */ |
| 995 | auto_ssr = false; /* v0.3n */ |
995 | auto_ssr = false; /* v0.3n */ |
| 996 | recursion_depth = 0; |
996 | recursion_depth = 0; |
| 997 | } |
997 | } |
| 998 | 998 | ||
| 999 | static inline void init_molstat (mstat) |
999 | static inline void init_molstat (molstat_rec *mstat) |
| 1000 | molstat_rec *mstat; |
- | |
| 1001 | { |
1000 | { |
| 1002 | /* |
1001 | /* |
| 1003 | with mstat do |
1002 | with mstat do |
| 1004 | begin |
1003 | begin |
| 1005 | n_QA := 0; n_QB := 0; n_chg := 0; |
1004 | n_QA := 0; n_QB := 0; n_chg := 0; |
| Line 1031... | Line 1030... | ||
| 1031 | if (opt_debug) |
1030 | if (opt_debug) |
| 1032 | printf ("%s\n", dstr); |
1031 | printf ("%s\n", dstr); |
| 1033 | } |
1032 | } |
| 1034 | #endif |
1033 | #endif |
| 1035 | 1034 | ||
| 1036 | static void left_trim (trimstr) |
1035 | static void left_trim (char *trimstr) |
| 1037 | char *trimstr; |
- | |
| 1038 | { |
1036 | { |
| 1039 | while (*trimstr != '\0' && (trimstr[0] == ' ' || trimstr[0] == TAB)) |
1037 | while (*trimstr != '\0' && (trimstr[0] == ' ' || trimstr[0] == TAB)) |
| 1040 | strdelete (trimstr, 1, 1); |
1038 | strdelete (trimstr, 1, 1); |
| 1041 | } |
1039 | } |
| 1042 | /* left_int fixed by D. Bernardi (2020-02-01) */ |
1040 | /* left_int fixed by D. Bernardi (2020-02-01) */ |
| Line 1200... | Line 1198... | ||
| 1200 | return n; |
1198 | return n; |
| 1201 | } |
1199 | } |
| 1202 | 1200 | ||
| 1203 | /*============================= geometry functions ========================== */ |
1201 | /*============================= geometry functions ========================== */ |
| 1204 | 1202 | ||
| 1205 | static double dist3d (p1, p2) |
1203 | static double dist3d (p_3d p1, p_3d p2) |
| 1206 | p_3d p1, p2; |
- | |
| 1207 | { |
1204 | { |
| 1208 | double res, TEMP, TEMP1, TEMP2; |
1205 | double res, TEMP, TEMP1, TEMP2; |
| 1209 | 1206 | ||
| 1210 | TEMP = p1.x - p2.x; |
1207 | TEMP = p1.x - p2.x; |
| 1211 | TEMP1 = p1.y - p2.y; |
1208 | TEMP1 = p1.y - p2.y; |
| Line 1228... | Line 1225... | ||
| 1228 | is_cis := res; (* experimentally determined |
1225 | is_cis := res; (* experimentally determined |
| 1229 | end; |
1226 | end; |
| 1230 | */ |
1227 | */ |
| 1231 | /* function is_cis was replaced by a new one in v0.3h */ |
1228 | /* function is_cis was replaced by a new one in v0.3h */ |
| 1232 | 1229 | ||
| 1233 | static p_3d subtract_3d (p1, p2) |
1230 | static p_3d subtract_3d (p_3d p1, p_3d p2) |
| 1234 | p_3d p1, p2; |
- | |
| 1235 | { |
1231 | { |
| 1236 | p_3d p; |
1232 | p_3d p; |
| 1237 | 1233 | ||
| 1238 | p.x = p1.x - p2.x; |
1234 | p.x = p1.x - p2.x; |
| 1239 | p.y = p1.y - p2.y; |
1235 | p.y = p1.y - p2.y; |
| 1240 | p.z = p1.z - p2.z; |
1236 | p.z = p1.z - p2.z; |
| 1241 | return p; |
1237 | return p; |
| 1242 | } |
1238 | } |
| 1243 | 1239 | ||
| 1244 | static p_3d add_3d (p1, p2) |
1240 | static p_3d add_3d (p_3d p1, p_3d p2) |
| 1245 | p_3d p1, p2; |
- | |
| 1246 | { |
1241 | { |
| 1247 | p_3d p; |
1242 | p_3d p; |
| 1248 | 1243 | ||
| 1249 | p.x = p1.x + p2.x; |
1244 | p.x = p1.x + p2.x; |
| 1250 | p.y = p1.y + p2.y; |
1245 | p.y = p1.y + p2.y; |
| Line 1264... | Line 1259... | ||
| 1264 | p1->y = 0.0; |
1259 | p1->y = 0.0; |
| 1265 | p1->z = 0.0; |
1260 | p1->z = 0.0; |
| 1266 | } |
1261 | } |
| 1267 | #endif |
1262 | #endif |
| 1268 | 1263 | ||
| 1269 | static double scalar_prod (p1 |
1264 | static double scalar_prod (p_3d p1, p_3d p2, p_3d p3) |
| 1270 | p_3d p1, p2, p3; |
- | |
| 1271 | { |
1265 | { |
| 1272 | p_3d p; |
1266 | p_3d p; |
| 1273 | double res; |
1267 | double res; |
| 1274 | 1268 | ||
| 1275 | p = subtract_3d (p2, p1); |
1269 | p = subtract_3d (p2, p1); |
| Line 1281... | Line 1275... | ||
| 1281 | p1.z = 0.0; |
1275 | p1.z = 0.0; |
| 1282 | res = p2.x * p3.x + p2.y * p3.y + p2.z * p3.z; |
1276 | res = p2.x * p3.x + p2.y * p3.y + p2.z * p3.z; |
| 1283 | return res; |
1277 | return res; |
| 1284 | } |
1278 | } |
| 1285 | 1279 | ||
| 1286 | static p_3d cross_prod (p1 |
1280 | static p_3d cross_prod (p_3d p1, p_3d p2, p_3d p3) |
| 1287 | p_3d p1, p2, p3; |
- | |
| 1288 | { |
1281 | { |
| 1289 | p_3d p, orig_p1; |
1282 | p_3d p, orig_p1; |
| 1290 | 1283 | ||
| 1291 | orig_p1 = p1; |
1284 | orig_p1 = p1; |
| 1292 | p = subtract_3d (p2, p1); |
1285 | p = subtract_3d (p2, p1); |
| Line 1297... | Line 1290... | ||
| 1297 | p.y = p2.z * p3.x - p2.x * p3.z; |
1290 | p.y = p2.z * p3.x - p2.x * p3.z; |
| 1298 | p.z = p2.x * p3.y - p2.y * p3.x; |
1291 | p.z = p2.x * p3.y - p2.y * p3.x; |
| 1299 | return (add_3d (orig_p1, p)); |
1292 | return (add_3d (orig_p1, p)); |
| 1300 | } |
1293 | } |
| 1301 | 1294 | ||
| 1302 | static double angle_3d (p1 |
1295 | static double angle_3d (p_3d p1, p_3d p2, p_3d p3) |
| 1303 | p_3d p1, p2, p3; |
- | |
| 1304 | { |
1296 | { |
| 1305 | p_3d lp1, lp2, lp3, p; |
1297 | p_3d lp1, lp2, lp3, p; |
| 1306 | double res = 0.0; |
1298 | double res = 0.0; |
| 1307 | double magn_1, magn_2, cos_phi; |
1299 | double magn_1, magn_2, cos_phi; |
| 1308 | 1300 | ||
| Line 1327... | Line 1319... | ||
| 1327 | cos_phi = 1.0; |
1319 | cos_phi = 1.0; |
| 1328 | res = acos (cos_phi); |
1320 | res = acos (cos_phi); |
| 1329 | return res; |
1321 | return res; |
| 1330 | } |
1322 | } |
| 1331 | 1323 | ||
| 1332 | static double torsion (p1 |
1324 | static double torsion (p_3d p1, p_3d p2, p_3d p3, p_3d p4) |
| 1333 | p_3d p1, p2, p3, p4; |
- | |
| 1334 | { |
1325 | { |
| 1335 | p_3d lp1, lp2, lp3, lp4, d1, c1, c2; |
1326 | p_3d lp1, lp2, lp3, lp4, d1, c1, c2; |
| 1336 | double res; |
1327 | double res; |
| 1337 | p_3d c1xc2, c2xc1; |
1328 | p_3d c1xc2, c2xc1; |
| 1338 | double dist1, dist2, sign; |
1329 | double dist1, dist2, sign; |
| Line 1362... | Line 1353... | ||
| 1362 | else |
1353 | else |
| 1363 | sign = -1.0; |
1354 | sign = -1.0; |
| 1364 | return (sign * res); |
1355 | return (sign * res); |
| 1365 | } |
1356 | } |
| 1366 | 1357 | ||
| 1367 | static double ctorsion (p1 |
1358 | static double ctorsion (p_3d p1, p_3d p2, p_3d p3, p_3d p4) |
| 1368 | p_3d p1, p2, p3, p4; |
- | |
| 1369 | { |
1359 | { |
| 1370 | /* calculates "pseudo-torsion" defined by atoms 3 and 4, being both */ |
1360 | /* calculates "pseudo-torsion" defined by atoms 3 and 4, being both */ |
| 1371 | /* attached to atom 2, with respect to axis of atoms 1 and 2 */ |
1361 | /* attached to atom 2, with respect to axis of atoms 1 and 2 */ |
| 1372 | p_3d lp1, lp2, lp3, lp4; |
1362 | p_3d lp1, lp2, lp3, lp4; |
| 1373 | /*d1 : p_3d; */ |
1363 | /*d1 : p_3d; */ |
| Line 1397... | Line 1387... | ||
| 1397 | else |
1387 | else |
| 1398 | sign = -1.0; |
1388 | sign = -1.0; |
| 1399 | return (sign * res); |
1389 | return (sign * res); |
| 1400 | } |
1390 | } |
| 1401 | 1391 | ||
| 1402 | static boolean is_cis (p1 |
1392 | static boolean is_cis (p_3d p1, p_3d p2, p_3d p3, p_3d p4) |
| 1403 | p_3d p1, p2, p3, p4; |
- | |
| 1404 | { |
1393 | { |
| 1405 | /* new in v0.3h, uses the dihedral angle */ |
1394 | /* new in v0.3h, uses the dihedral angle */ |
| 1406 | double phi; |
1395 | double phi; |
| 1407 | boolean res = false; |
1396 | boolean res = false; |
| 1408 | 1397 | ||
| Line 1893... | Line 1882... | ||
| 1893 | ringsearch_mode = opt_rs; /* v0.3i */ |
1882 | ringsearch_mode = opt_rs; /* v0.3i */ |
| 1894 | } |
1883 | } |
| 1895 | 1884 | ||
| 1896 | /*============== input-related functions & procedures ===================== */ |
1885 | /*============== input-related functions & procedures ===================== */ |
| 1897 | 1886 | ||
| 1898 | static char *get_filetype (Result |
1887 | static char *get_filetype (char *Result, char *f) |
| 1899 | char *Result; |
- | |
| 1900 | char *f; |
- | |
| 1901 | { |
1888 | { |
| 1902 | char rline[256]; |
1889 | char rline[256]; |
| 1903 | char auxstr[256]; |
1890 | char auxstr[256]; |
| 1904 | int i; |
1891 | int i; |
| 1905 | boolean mdl1 = false; |
1892 | boolean mdl1 = false; |
| Line 2025... | Line 2012... | ||
| 2025 | tmp_n_bonds = 0; |
2012 | tmp_n_bonds = 0; |
| 2026 | tmp_n_rings = 0; |
2013 | tmp_n_rings = 0; |
| 2027 | } |
2014 | } |
| 2028 | #endif |
2015 | #endif |
| 2029 | 2016 | ||
| 2030 | static boolean is_heavyatom (id) |
2017 | static boolean is_heavyatom (int id) |
| 2031 | int id; |
- | |
| 2032 | { |
2018 | { |
| 2033 | str2 el; |
2019 | str2 el; |
| 2034 | 2020 | ||
| 2035 | strcpy (el, atom[id - 1].element); |
2021 | strcpy (el, atom[id - 1].element); |
| 2036 | 2022 | ||
| Line 2049... | Line 2035... | ||
| 2049 | } |
2035 | } |
| 2050 | } |
2036 | } |
| 2051 | return true; |
2037 | return true; |
| 2052 | } |
2038 | } |
| 2053 | 2039 | ||
| 2054 | static boolean ndl_alkene_C (ba) |
2040 | static boolean ndl_alkene_C (int ba) |
| 2055 | int ba; |
- | |
| 2056 | { |
2041 | { |
| 2057 | /* new in v0.3f */ |
2042 | /* new in v0.3f */ |
| 2058 | boolean res = false; |
2043 | boolean res = false; |
| 2059 | int i, ba2, FORLIM; |
2044 | int i, ba2, FORLIM; |
| 2060 | 2045 | ||
| Line 2074... | Line 2059... | ||
| 2074 | } |
2059 | } |
| 2075 | } |
2060 | } |
| 2076 | return res; |
2061 | return res; |
| 2077 | } |
2062 | } |
| 2078 | 2063 | ||
| 2079 | static boolean is_metal (id) |
2064 | static boolean is_metal (int id) |
| 2080 | int id; |
- | |
| 2081 | { |
2065 | { |
| 2082 | boolean r = false; |
2066 | boolean r = false; |
| 2083 | str2 el; |
2067 | str2 el; |
| 2084 | 2068 | ||
| 2085 | strcpy (el, atom[id - 1].element); |
2069 | strcpy (el, atom[id - 1].element); |
| Line 2099... | Line 2083... | ||
| 2099 | /* etc. etc. */ |
2083 | /* etc. etc. */ |
| 2100 | r = true; |
2084 | r = true; |
| 2101 | return r; |
2085 | return r; |
| 2102 | } |
2086 | } |
| 2103 | 2087 | ||
| 2104 | static int get_nvalences (a_el) |
2088 | static int get_nvalences (char *a_el) |
| 2105 | char *a_el; |
- | |
| 2106 | { |
2089 | { |
| 2107 | /* changed name and position in v0.3m */ |
2090 | /* changed name and position in v0.3m */ |
| 2108 | /* preliminary version; should be extended to element/atomtype */ |
2091 | /* preliminary version; should be extended to element/atomtype */ |
| 2109 | int res = 1; |
2092 | int res = 1; |
| 2110 | 2093 | ||
| Line 2169... | Line 2152... | ||
| 2169 | if (!strcmp (a_el, "Q ")) |
2152 | if (!strcmp (a_el, "Q ")) |
| 2170 | res = 4; |
2153 | res = 4; |
| 2171 | return res; |
2154 | return res; |
| 2172 | } |
2155 | } |
| 2173 | 2156 | ||
| 2174 | static char * convert_type (Result |
2157 | static char * convert_type (char *Result, char *oldtype) |
| 2175 | char *Result; |
- | |
| 2176 | char *oldtype; |
- | |
| 2177 | { |
2158 | { |
| 2178 | int i; |
2159 | int i; |
| 2179 | str3 newtype; |
2160 | str3 newtype; |
| 2180 | 2161 | ||
| 2181 | sprintf (newtype, "%.3s", oldtype); |
2162 | sprintf (newtype, "%.3s", oldtype); |
| Line 2186... | Line 2167... | ||
| 2186 | if (newtype[0] == '*') |
2167 | if (newtype[0] == '*') |
| 2187 | strcpy (newtype, "STR"); |
2168 | strcpy (newtype, "STR"); |
| 2188 | return strcpy (Result, newtype); |
2169 | return strcpy (Result, newtype); |
| 2189 | } |
2170 | } |
| 2190 | 2171 | ||
| 2191 | static char * convert_sybtype (Result |
2172 | static char * convert_sybtype (char *Result, char *oldtype) |
| 2192 | char *Result; |
- | |
| 2193 | char *oldtype; |
- | |
| 2194 | { |
2173 | { |
| 2195 | str3 newtype; |
2174 | str3 newtype; |
| 2196 | 2175 | ||
| 2197 | /* NewType := Copy(OldType,1,3); */ |
2176 | /* NewType := Copy(OldType,1,3); */ |
| 2198 | /* For i := 1 To 3 Do NewType[i] := UpCase(NewType[i]); */ |
2177 | /* For i := 1 To 3 Do NewType[i] := UpCase(NewType[i]); */ |
| Line 2284... | Line 2263... | ||
| 2284 | if (!strcmp (oldtype, "P.4 ")) |
2263 | if (!strcmp (oldtype, "P.4 ")) |
| 2285 | strcpy (newtype, "P4 "); |
2264 | strcpy (newtype, "P4 "); |
| 2286 | return strcpy (Result, newtype); |
2265 | return strcpy (Result, newtype); |
| 2287 | } |
2266 | } |
| 2288 | 2267 | ||
| 2289 | static char * convert_MDLtype (Result |
2268 | static char * convert_MDLtype (char *Result, char *oldtype) |
| 2290 | char *Result, *oldtype; |
- | |
| 2291 | { |
2269 | { |
| 2292 | str3 newtype; |
2270 | str3 newtype; |
| 2293 | 2271 | ||
| 2294 | /* NewType := Copy(OldType,1,3); */ |
2272 | /* NewType := Copy(OldType,1,3); */ |
| 2295 | /* For i := 1 To 3 Do NewType[i] := UpCase(NewType[i]); */ |
2273 | /* For i := 1 To 3 Do NewType[i] := UpCase(NewType[i]); */ |
| Line 2341... | Line 2319... | ||
| 2341 | if (!strcmp (oldtype, "Q ")) |
2319 | if (!strcmp (oldtype, "Q ")) |
| 2342 | strcpy (newtype, "Q "); |
2320 | strcpy (newtype, "Q "); |
| 2343 | return strcpy (Result, newtype); |
2321 | return strcpy (Result, newtype); |
| 2344 | } |
2322 | } |
| 2345 | 2323 | ||
| 2346 | static char * get_element (Result |
2324 | static char * get_element (char *Result, char *oldtype) |
| 2347 | char *Result; |
- | |
| 2348 | char *oldtype; |
- | |
| 2349 | { |
2325 | { |
| 2350 | char elemstr[256]; |
2326 | char elemstr[256]; |
| 2351 | 2327 | ||
| 2352 | if (!strcmp (oldtype, "H ")) |
2328 | if (!strcmp (oldtype, "H ")) |
| 2353 | strcpy (elemstr, "H "); |
2329 | strcpy (elemstr, "H "); |
| Line 2432... | Line 2408... | ||
| 2432 | if (!strcmp (oldtype, "Q ")) |
2408 | if (!strcmp (oldtype, "Q ")) |
| 2433 | strcpy (elemstr, "Q "); |
2409 | strcpy (elemstr, "Q "); |
| 2434 | return strcpy (Result, elemstr); |
2410 | return strcpy (Result, elemstr); |
| 2435 | } |
2411 | } |
| 2436 | 2412 | ||
| 2437 | static char * get_sybelement (Result |
2413 | static char * get_sybelement (char *Result,char *oldtype) |
| 2438 | char *Result; |
- | |
| 2439 | char *oldtype; |
- | |
| 2440 | { |
2414 | { |
| 2441 | int i; |
2415 | int i; |
| 2442 | str2 elemstr; |
2416 | str2 elemstr; |
| 2443 | 2417 | ||
| 2444 | if (strpos2 (oldtype, ".", 1) < 2) |
2418 | if (strpos2 (oldtype, ".", 1) < 2) |
| Line 2451... | Line 2425... | ||
| 2451 | for (i = 0; i <= 1; i++) |
2425 | for (i = 0; i <= 1; i++) |
| 2452 | elemstr[i] = toupper (elemstr[i]); |
2426 | elemstr[i] = toupper (elemstr[i]); |
| 2453 | return strcpy (Result, elemstr); |
2427 | return strcpy (Result, elemstr); |
| 2454 | } |
2428 | } |
| 2455 | 2429 | ||
| 2456 | static char * get_MDLelement (Result |
2430 | static char * get_MDLelement (char *Result,char *oldtype) |
| 2457 | char *Result; |
- | |
| 2458 | char *oldtype; |
- | |
| 2459 | { |
2431 | { |
| 2460 | int i; |
2432 | int i; |
| 2461 | str2 elemstr; |
2433 | str2 elemstr; |
| 2462 | 2434 | ||
| 2463 | sprintf (elemstr, "%.2s", oldtype); |
2435 | sprintf (elemstr, "%.2s", oldtype); |
| Line 2468... | Line 2440... | ||
| 2468 | if (elemstr[0] == '*') |
2440 | if (elemstr[0] == '*') |
| 2469 | strcpy (elemstr, "??"); |
2441 | strcpy (elemstr, "??"); |
| 2470 | return strcpy (Result, elemstr); |
2442 | return strcpy (Result, elemstr); |
| 2471 | } |
2443 | } |
| 2472 | 2444 | ||
| 2473 | static void read_molfile (mfilename) |
2445 | static void read_molfile (char *mfilename) |
| 2474 | char *mfilename; |
- | |
| 2475 | { |
2446 | { |
| 2476 | /* reads ALCHEMY mol files */ |
2447 | /* reads ALCHEMY mol files */ |
| 2477 | int n; |
2448 | int n; |
| 2478 | char rline[256], tmpstr[256]; |
2449 | char rline[256], tmpstr[256]; |
| 2479 | char xstr[256], ystr[256], zstr[256], chgstr[256]; |
2450 | char xstr[256], ystr[256], zstr[256], chgstr[256]; |
| Line 2593... | Line 2564... | ||
| 2593 | ringprop[n].envelope = false; |
2564 | ringprop[n].envelope = false; |
| 2594 | } |
2565 | } |
| 2595 | li = ri + 1; |
2566 | li = ri + 1; |
| 2596 | } |
2567 | } |
| 2597 | 2568 | ||
| 2598 | static void read_mol2file ( |
2569 | static void read_mol2file (char *mfilename) |
| 2599 | { |
2570 | { |
| 2600 | /* reads SYBYL mol2 files */ |
2571 | /* reads SYBYL mol2 files */ |
| 2601 | int n, code; |
2572 | int n, code; |
| 2602 | char sybatomtype[6]; |
2573 | char sybatomtype[6]; |
| 2603 | char tmpstr[256], rline[256]; |
2574 | char tmpstr[256], rline[256]; |
| Line 2750... | Line 2721... | ||
| 2750 | ringprop[n].envelope = false; |
2721 | ringprop[n].envelope = false; |
| 2751 | } |
2722 | } |
| 2752 | li = ri + 1; |
2723 | li = ri + 1; |
| 2753 | } |
2724 | } |
| 2754 | 2725 | ||
| 2755 | static void read_charges (chgstring_) |
2726 | static void read_charges (char *chgstring_) |
| 2756 | char *chgstring_; |
- | |
| 2757 | { |
2727 | { |
| 2758 | char chgstring[256]; |
2728 | char chgstring[256]; |
| 2759 | int a_id, a_chg; |
2729 | int a_id, a_chg; |
| 2760 | /* int n_chrg;*/ |
2730 | /* int n_chrg;*/ |
| 2761 | 2731 | ||
| Line 2811... | Line 2781... | ||
| 2811 | } |
2781 | } |
| 2812 | //printf ("ISO %i, %i\n", a_id, a_nucleon_number); |
2782 | //printf ("ISO %i, %i\n", a_id, a_nucleon_number); |
| 2813 | } |
2783 | } |
| 2814 | } |
2784 | } |
| 2815 | 2785 | ||
| 2816 | static void read_radicals (radstring_) |
2786 | static void read_radicals (char *radstring_) |
| 2817 | char *radstring_; |
- | |
| 2818 | { |
2787 | { |
| 2819 | char radstring[256]; |
2788 | char radstring[256]; |
| 2820 | int a_id, a_rad; |
2789 | int a_id, a_rad; |
| 2821 | 2790 | ||
| 2822 | /* typical example: a molecule with 2 cations + 1 anion */ |
2791 | /* typical example: a molecule with 2 cations + 1 anion */ |
| Line 3382... | Line 3351... | ||
| 3382 | printf ("M END\n"); |
3351 | printf ("M END\n"); |
| 3383 | } |
3352 | } |
| 3384 | 3353 | ||
| 3385 | /*============= chemical processing functions && procedures ============ */ |
3354 | /*============= chemical processing functions && procedures ============ */ |
| 3386 | 3355 | ||
| 3387 | static boolean is_electroneg (a_el) |
3356 | static boolean is_electroneg (char *a_el) |
| 3388 | char *a_el; |
- | |
| 3389 | { |
3357 | { |
| 3390 | /* new in v0.3j */ |
3358 | /* new in v0.3j */ |
| 3391 | boolean res = false; |
3359 | boolean res = false; |
| 3392 | 3360 | ||
| 3393 | if (!strcmp (a_el, "N ")) |
3361 | if (!strcmp (a_el, "N ")) |
| Line 3439... | Line 3407... | ||
| 3439 | /*writeln('invalid molecule!'); */ |
3407 | /*writeln('invalid molecule!'); */ |
| 3440 | } |
3408 | } |
| 3441 | } |
3409 | } |
| 3442 | } |
3410 | } |
| 3443 | 3411 | ||
| 3444 | static void get_neighbors (Result, id) |
3412 | static void get_neighbors (int *Result, int id) |
| 3445 | int *Result; |
- | |
| 3446 | int id; |
- | |
| 3447 | { |
3413 | { |
| 3448 | int i; |
3414 | int i; |
| 3449 | //neighbor_rec nb_tmp; |
3415 | //neighbor_rec nb_tmp; |
| 3450 | int nb_count = 0; |
3416 | int nb_count = 0; |
| 3451 | //int FORLIM = n_bonds; |
3417 | //int FORLIM = n_bonds; |
| Line 4740... | Line 4706... | ||
| 4740 | if (is_aryl (a_ref, nb[0])) |
4706 | if (is_aryl (a_ref, nb[0])) |
| 4741 | r = true; |
4707 | r = true; |
| 4742 | return r; |
4708 | return r; |
| 4743 | } |
4709 | } |
| 4744 | 4710 | ||
| 4745 | static boolean is_alkenylsulfanyl (a_view, a_ref) |
4711 | static boolean is_alkenylsulfanyl (int a_view, int a_ref) |
| 4746 | int a_view, a_ref; |
- | |
| 4747 | { |
4712 | { |
| 4748 | /* v0.3j */ |
4713 | /* v0.3j */ |
| 4749 | boolean r = false; |
4714 | boolean r = false; |
| 4750 | neighbor_rec nb; |
4715 | neighbor_rec nb; |
| 4751 | 4716 | ||
| Line 4760... | Line 4725... | ||
| 4760 | if (is_alkenyl (a_ref, nb[0])) |
4725 | if (is_alkenyl (a_ref, nb[0])) |
| 4761 | r = true; |
4726 | r = true; |
| 4762 | return r; |
4727 | return r; |
| 4763 | } |
4728 | } |
| 4764 | 4729 | ||
| 4765 | static boolean is_alkynylsulfanyl (a_view, a_ref) |
4730 | static boolean is_alkynylsulfanyl (int a_view, int a_ref) |
| 4766 | int a_view, a_ref; |
- | |
| 4767 | { |
4731 | { |
| 4768 | /* v0.3j */ |
4732 | /* v0.3j */ |
| 4769 | boolean r = false; |
4733 | boolean r = false; |
| 4770 | neighbor_rec nb; |
4734 | neighbor_rec nb; |
| 4771 | 4735 | ||
| Line 4780... | Line 4744... | ||
| 4780 | if (is_alkynyl (a_ref, nb[0])) |
4744 | if (is_alkynyl (a_ref, nb[0])) |
| 4781 | r = true; |
4745 | r = true; |
| 4782 | return r; |
4746 | return r; |
| 4783 | } |
4747 | } |
| 4784 | 4748 | ||
| 4785 | static boolean is_alkylamino (a_view, a_ref) |
4749 | static boolean is_alkylamino (int a_view, int a_ref) |
| 4786 | int a_view, a_ref; |
- | |
| 4787 | { |
4750 | { |
| 4788 | boolean r = false; |
4751 | boolean r = false; |
| 4789 | neighbor_rec nb; |
4752 | neighbor_rec nb; |
| 4790 | int alkyl_count = 0; |
4753 | int alkyl_count = 0; |
| 4791 | 4754 | ||
| Line 4802... | Line 4765... | ||
| 4802 | if (alkyl_count == 1) |
4765 | if (alkyl_count == 1) |
| 4803 | r = true; |
4766 | r = true; |
| 4804 | return r; |
4767 | return r; |
| 4805 | } |
4768 | } |
| 4806 | 4769 | ||
| 4807 | static boolean is_dialkylamino (a_view, a_ref) |
4770 | static boolean is_dialkylamino (int a_view, int a_ref) |
| 4808 | int a_view, a_ref; |
- | |
| 4809 | { |
4771 | { |
| 4810 | int i; |
4772 | int i; |
| 4811 | boolean r = false; |
4773 | boolean r = false; |
| 4812 | neighbor_rec nb; |
4774 | neighbor_rec nb; |
| 4813 | int alkyl_count = 0; |
4775 | int alkyl_count = 0; |
| Line 4827... | Line 4789... | ||
| 4827 | if (alkyl_count == 2) |
4789 | if (alkyl_count == 2) |
| 4828 | r = true; |
4790 | r = true; |
| 4829 | return r; |
4791 | return r; |
| 4830 | } |
4792 | } |
| 4831 | 4793 | ||
| 4832 | static boolean is_arylamino (a_view, a_ref) |
4794 | static boolean is_arylamino (int a_view, int a_ref) |
| 4833 | int a_view, a_ref; |
- | |
| 4834 | { |
4795 | { |
| 4835 | boolean r = false; |
4796 | boolean r = false; |
| 4836 | neighbor_rec nb; |
4797 | neighbor_rec nb; |
| 4837 | int aryl_count = 0; |
4798 | int aryl_count = 0; |
| 4838 | 4799 | ||
| Line 4849... | Line 4810... | ||
| 4849 | if (aryl_count == 1) |
4810 | if (aryl_count == 1) |
| 4850 | r = true; |
4811 | r = true; |
| 4851 | return r; |
4812 | return r; |
| 4852 | } |
4813 | } |
| 4853 | 4814 | ||
| 4854 | static boolean is_diarylamino (a_view, a_ref) |
4815 | static boolean is_diarylamino (int a_view, int a_ref) |
| 4855 | int a_view, a_ref; |
- | |
| 4856 | { |
4816 | { |
| 4857 | int i; |
4817 | int i; |
| 4858 | boolean r = false; |
4818 | boolean r = false; |
| 4859 | neighbor_rec nb; |
4819 | neighbor_rec nb; |
| 4860 | int aryl_count = 0; |
4820 | int aryl_count = 0; |
| Line 4874... | Line 4834... | ||
| 4874 | if (aryl_count == 2) |
4834 | if (aryl_count == 2) |
| 4875 | r = true; |
4835 | r = true; |
| 4876 | return r; |
4836 | return r; |
| 4877 | } |
4837 | } |
| 4878 | 4838 | ||
| 4879 | static boolean is_alkylarylamino (a_view, a_ref) |
4839 | static boolean is_alkylarylamino (int a_view, int a_ref) |
| 4880 | int a_view, a_ref; |
- | |
| 4881 | { |
4840 | { |
| 4882 | int i; |
4841 | int i; |
| 4883 | boolean r = false; |
4842 | boolean r = false; |
| 4884 | neighbor_rec nb; |
4843 | neighbor_rec nb; |
| 4885 | int alkyl_count = 0, aryl_count = 0; |
4844 | int alkyl_count = 0, aryl_count = 0; |
| Line 4901... | Line 4860... | ||
| 4901 | if (alkyl_count == 1 && aryl_count == 1) |
4860 | if (alkyl_count == 1 && aryl_count == 1) |
| 4902 | r = true; |
4861 | r = true; |
| 4903 | return r; |
4862 | return r; |
| 4904 | } |
4863 | } |
| 4905 | 4864 | ||
| 4906 | static boolean is_C_monosubst_amino (a_view, a_ref) |
4865 | static boolean is_C_monosubst_amino (int a_view, int a_ref) |
| 4907 | int a_view, a_ref; |
- | |
| 4908 | { |
4866 | { |
| 4909 | /* new in v0.3j */ |
4867 | /* new in v0.3j */ |
| 4910 | boolean r = false; |
4868 | boolean r = false; |
| 4911 | neighbor_rec nb; |
4869 | neighbor_rec nb; |
| 4912 | int c_count = 0; |
4870 | int c_count = 0; |
| Line 4925... | Line 4883... | ||
| 4925 | if (c_count == 1) |
4883 | if (c_count == 1) |
| 4926 | r = true; |
4884 | r = true; |
| 4927 | return r; |
4885 | return r; |
| 4928 | } |
4886 | } |
| 4929 | 4887 | ||
| 4930 | static boolean is_C_disubst_amino (a_view, a_ref) |
4888 | static boolean is_C_disubst_amino (int a_view, int a_ref) |
| 4931 | int a_view, a_ref; |
- | |
| 4932 | { |
4889 | { |
| 4933 | /* new in v0.3j */ |
4890 | /* new in v0.3j */ |
| 4934 | int i; |
4891 | int i; |
| 4935 | boolean r = false; |
4892 | boolean r = false; |
| 4936 | neighbor_rec nb; |
4893 | neighbor_rec nb; |
| Line 4954... | Line 4911... | ||
| 4954 | if (c_count == 2) |
4911 | if (c_count == 2) |
| 4955 | r = true; |
4912 | r = true; |
| 4956 | return r; |
4913 | return r; |
| 4957 | } |
4914 | } |
| 4958 | 4915 | ||
| 4959 | static boolean is_subst_amino (a_view, a_ref) |
4916 | static boolean is_subst_amino (int a_view, int a_ref) |
| 4960 | int a_view, a_ref; |
- | |
| 4961 | { |
4917 | { |
| 4962 | boolean r = false; |
4918 | boolean r = false; |
| 4963 | 4919 | ||
| 4964 | if (is_amino (a_view, a_ref) || is_alkylamino (a_view, a_ref) | |
4920 | if (is_amino (a_view, a_ref) || is_alkylamino (a_view, a_ref) | |
| 4965 | is_arylamino (a_view, a_ref) || is_dialkylamino (a_view, a_ref) | |
4921 | is_arylamino (a_view, a_ref) || is_dialkylamino (a_view, a_ref) | |
| 4966 | is_alkylarylamino (a_view, a_ref) || is_diarylamino (a_view, a_ref)) |
4922 | is_alkylarylamino (a_view, a_ref) || is_diarylamino (a_view, a_ref)) |
| 4967 | r = true; |
4923 | r = true; |
| 4968 | return r; |
4924 | return r; |
| 4969 | } |
4925 | } |
| 4970 | 4926 | ||
| 4971 | static boolean is_true_alkylamino (a_view, a_ref) |
4927 | static boolean is_true_alkylamino (int a_view, int a_ref) |
| 4972 | int a_view, a_ref; |
- | |
| 4973 | { |
4928 | { |
| 4974 | boolean r = false; |
4929 | boolean r = false; |
| 4975 | neighbor_rec nb; |
4930 | neighbor_rec nb; |
| 4976 | int alkyl_count = 0; |
4931 | int alkyl_count = 0; |
| 4977 | 4932 | ||
| Line 4989... | Line 4944... | ||
| 4989 | if (alkyl_count == 1) |
4944 | if (alkyl_count == 1) |
| 4990 | r = true; |
4945 | r = true; |
| 4991 | return r; |
4946 | return r; |
| 4992 | } |
4947 | } |
| 4993 | 4948 | ||
| 4994 | static boolean is_true_dialkylamino (a_view, a_ref) |
4949 | static boolean is_true_dialkylamino (int a_view, int a_ref) |
| 4995 | int a_view, a_ref; |
- | |
| 4996 | { |
4950 | { |
| 4997 | int i; |
4951 | int i; |
| 4998 | boolean r = false; |
4952 | boolean r = false; |
| 4999 | neighbor_rec nb; |
4953 | neighbor_rec nb; |
| 5000 | int alkyl_count = 0; |
4954 | int alkyl_count = 0; |
| Line 5016... | Line 4970... | ||
| 5016 | r = true; |
4970 | r = true; |
| 5017 | return r; |
4971 | return r; |
| 5018 | } |
4972 | } |
| 5019 | 4973 | ||
| 5020 | #if 0 |
4974 | #if 0 |
| 5021 | static boolean is_true_alkylarylamino (a_view, a_ref) |
4975 | static boolean is_true_alkylarylamino (int a_view, int a_ref) |
| 5022 | int a_view, a_ref; |
- | |
| 5023 | { |
4976 | { |
| 5024 | int i; |
4977 | int i; |
| 5025 | boolean r = false; |
4978 | boolean r = false; |
| 5026 | neighbor_rec nb; |
4979 | neighbor_rec nb; |
| 5027 | int alkyl_count = 0, aryl_count = 0; |
4980 | int alkyl_count = 0, aryl_count = 0; |
| Line 5045... | Line 4998... | ||
| 5045 | r = true; |
4998 | r = true; |
| 5046 | return r; |
4999 | return r; |
| 5047 | } |
5000 | } |
| 5048 | #endif |
5001 | #endif |
| 5049 | 5002 | ||
| 5050 | static boolean is_hydroxylamino (a_view, a_ref) |
5003 | static boolean is_hydroxylamino (int a_view, int a_ref) |
| 5051 | int a_view, a_ref; |
- | |
| 5052 | { |
5004 | { |
| 5053 | int i; |
5005 | int i; |
| 5054 | boolean r = false; |
5006 | boolean r = false; |
| 5055 | neighbor_rec nb; |
5007 | neighbor_rec nb; |
| 5056 | int oh_count = 0, het_count = 0; /* v0.3k */ |
5008 | int oh_count = 0, het_count = 0; /* v0.3k */ |
| Line 5081... | Line 5033... | ||
| 5081 | if (oh_count == 1 && het_count == 1) |
5033 | if (oh_count == 1 && het_count == 1) |
| 5082 | r = true; |
5034 | r = true; |
| 5083 | return r; |
5035 | return r; |
| 5084 | } |
5036 | } |
| 5085 | 5037 | ||
| 5086 | static boolean is_nitro (a_view, a_ref) |
5038 | static boolean is_nitro (int a_view, int a_ref) |
| 5087 | int a_view, a_ref; |
- | |
| 5088 | { |
5039 | { |
| 5089 | int i; |
5040 | int i; |
| 5090 | boolean r = false; |
5041 | boolean r = false; |
| 5091 | neighbor_rec nb; |
5042 | neighbor_rec nb; |
| 5092 | int o_count = 0, bond_count = 0; |
5043 | int o_count = 0, bond_count = 0; |
| Line 5110... | Line 5061... | ||
| 5110 | if (o_count == 2 && bond_count >= 3) |
5061 | if (o_count == 2 && bond_count >= 3) |
| 5111 | r = true; |
5062 | r = true; |
| 5112 | return r; |
5063 | return r; |
| 5113 | } |
5064 | } |
| 5114 | 5065 | ||
| 5115 | static boolean is_azido (a_view, a_ref) |
5066 | static boolean is_azido (int a_view, int a_ref) |
| 5116 | int a_view, a_ref; |
- | |
| 5117 | { |
5067 | { |
| 5118 | boolean r = false; |
5068 | boolean r = false; |
| 5119 | neighbor_rec nb; |
5069 | neighbor_rec nb; |
| 5120 | int bond_count = 0, n1 = 0, n2 = 0, n3 = 0; |
5070 | int bond_count = 0, n1 = 0, n2 = 0, n3 = 0; |
| 5121 | 5071 | ||
| Line 5154... | Line 5104... | ||
| 5154 | bond_count > 3) |
5104 | bond_count > 3) |
| 5155 | r = true; |
5105 | r = true; |
| 5156 | return r; |
5106 | return r; |
| 5157 | } |
5107 | } |
| 5158 | 5108 | ||
| 5159 | static boolean is_diazonium (a_view, a_ref) |
5109 | static boolean is_diazonium (int a_view, int a_ref) |
| 5160 | int a_view, a_ref; |
- | |
| 5161 | { |
5110 | { |
| 5162 | boolean r = false; |
5111 | boolean r = false; |
| 5163 | neighbor_rec nb; |
5112 | neighbor_rec nb; |
| 5164 | int bond_count = 0, chg_count = 0, n1 = 0, n2 = 0; |
5113 | int bond_count = 0, chg_count = 0, n1 = 0, n2 = 0; |
| 5165 | 5114 | ||
| Line 5187... | Line 5136... | ||
| 5187 | && bond_count >= 2 && chg_count > 0) |
5136 | && bond_count >= 2 && chg_count > 0) |
| 5188 | r = true; |
5137 | r = true; |
| 5189 | return r; |
5138 | return r; |
| 5190 | } |
5139 | } |
| 5191 | 5140 | ||
| 5192 | static boolean is_hydroximino_C (id) |
5141 | static boolean is_hydroximino_C (int id) |
| 5193 | int id; |
- | |
| 5194 | { |
5142 | { |
| 5195 | int i; |
5143 | int i; |
| 5196 | boolean r = false; |
5144 | boolean r = false; |
| 5197 | neighbor_rec nb; |
5145 | neighbor_rec nb; |
| 5198 | int a_het = 0; |
5146 | int a_het = 0; |
| Line 5223... | Line 5171... | ||
| 5223 | r = true; |
5171 | r = true; |
| 5224 | } |
5172 | } |
| 5225 | return r; |
5173 | return r; |
| 5226 | } |
5174 | } |
| 5227 | 5175 | ||
| 5228 | static boolean is_hydrazono_C (id) |
5176 | static boolean is_hydrazono_C (int id) |
| 5229 | int id; |
- | |
| 5230 | { |
5177 | { |
| 5231 | int i; |
5178 | int i; |
| 5232 | boolean r = false; |
5179 | boolean r = false; |
| 5233 | neighbor_rec nb; |
5180 | neighbor_rec nb; |
| 5234 | int a_het = 0; |
5181 | int a_het = 0; |
| Line 5264... | Line 5211... | ||
| 5264 | r = true; |
5211 | r = true; |
| 5265 | } |
5212 | } |
| 5266 | return r; |
5213 | return r; |
| 5267 | } |
5214 | } |
| 5268 | 5215 | ||
| 5269 | static boolean is_alkoxycarbonyl (a_view, a_ref) |
5216 | static boolean is_alkoxycarbonyl (int a_view, int a_ref) |
| 5270 | int a_view, a_ref; |
- | |
| 5271 | { |
5217 | { |
| 5272 | int i; |
5218 | int i; |
| 5273 | boolean r = false; |
5219 | boolean r = false; |
| 5274 | neighbor_rec nb; |
5220 | neighbor_rec nb; |
| 5275 | 5221 | ||
| Line 5284... | Line 5230... | ||
| 5284 | r = true; |
5230 | r = true; |
| 5285 | } |
5231 | } |
| 5286 | return r; |
5232 | return r; |
| 5287 | } |
5233 | } |
| 5288 | 5234 | ||
| 5289 | static boolean is_aryloxycarbonyl (a_view, a_ref) |
5235 | static boolean is_aryloxycarbonyl (int a_view, int a_ref) |
| 5290 | int a_view, a_ref; |
- | |
| 5291 | { |
5236 | { |
| 5292 | int i; |
5237 | int i; |
| 5293 | boolean r = false; |
5238 | boolean r = false; |
| 5294 | neighbor_rec nb; |
5239 | neighbor_rec nb; |
| 5295 | 5240 | ||
| Line 5305... | Line 5250... | ||
| 5305 | r = true; |
5250 | r = true; |
| 5306 | } |
5251 | } |
| 5307 | return r; |
5252 | return r; |
| 5308 | } |
5253 | } |
| 5309 | 5254 | ||
| 5310 | static boolean is_carbamoyl (a_view, a_ref) |
5255 | static boolean is_carbamoyl (int a_view, int a_ref) |
| 5311 | int a_view, a_ref; |
- | |
| 5312 | { |
5256 | { |
| 5313 | int i; |
5257 | int i; |
| 5314 | boolean r = false; |
5258 | boolean r = false; |
| 5315 | neighbor_rec nb; |
5259 | neighbor_rec nb; |
| 5316 | 5260 | ||
| Line 5326... | Line 5270... | ||
| 5326 | r = true; |
5270 | r = true; |
| 5327 | } |
5271 | } |
| 5328 | return r; |
5272 | return r; |
| 5329 | } |
5273 | } |
| 5330 | 5274 | ||
| 5331 | static boolean is_alkoxythiocarbonyl (a_view, a_ref) |
5275 | static boolean is_alkoxythiocarbonyl (int a_view, int a_ref) |
| 5332 | int a_view, a_ref; |
- | |
| 5333 | { |
5276 | { |
| 5334 | int i; |
5277 | int i; |
| 5335 | boolean r = false; |
5278 | boolean r = false; |
| 5336 | neighbor_rec nb; |
5279 | neighbor_rec nb; |
| 5337 | 5280 | ||
| Line 5346... | Line 5289... | ||
| 5346 | r = true; |
5289 | r = true; |
| 5347 | } |
5290 | } |
| 5348 | return r; |
5291 | return r; |
| 5349 | } |
5292 | } |
| 5350 | 5293 | ||
| 5351 | static boolean is_aryloxythiocarbonyl (a_view, a_ref) |
5294 | static boolean is_aryloxythiocarbonyl (int a_view, int a_ref) |
| 5352 | int a_view, a_ref; |
- | |
| 5353 | { |
5295 | { |
| 5354 | int i; |
5296 | int i; |
| 5355 | boolean r = false; |
5297 | boolean r = false; |
| 5356 | neighbor_rec nb; |
5298 | neighbor_rec nb; |
| 5357 | 5299 | ||
| Line 5366... | Line 5308... | ||
| 5366 | r = true; |
5308 | r = true; |
| 5367 | } |
5309 | } |
| 5368 | return r; |
5310 | return r; |
| 5369 | } |
5311 | } |
| 5370 | 5312 | ||
| 5371 | static boolean is_thiocarbamoyl (a_view, a_ref) |
5313 | static boolean is_thiocarbamoyl (int a_view, int a_ref) |
| 5372 | int a_view, a_ref; |
- | |
| 5373 | { |
5314 | { |
| 5374 | int i; |
5315 | int i; |
| 5375 | boolean r = false; |
5316 | boolean r = false; |
| 5376 | neighbor_rec nb; |
5317 | neighbor_rec nb; |
| 5377 | 5318 | ||
| Line 5388... | Line 5329... | ||
| 5388 | r = true; |
5329 | r = true; |
| 5389 | } |
5330 | } |
| 5390 | return r; |
5331 | return r; |
| 5391 | } |
5332 | } |
| 5392 | 5333 | ||
| 5393 | static boolean is_alkanoyl (a_view, a_ref) |
5334 | static boolean is_alkanoyl (int a_view, int a_ref) |
| 5394 | int a_view, a_ref; |
- | |
| 5395 | { |
5335 | { |
| 5396 | int i; |
5336 | int i; |
| 5397 | boolean r = false; |
5337 | boolean r = false; |
| 5398 | neighbor_rec nb; |
5338 | neighbor_rec nb; |
| 5399 | 5339 | ||
| Line 5409... | Line 5349... | ||
| 5409 | r = true; |
5349 | r = true; |
| 5410 | } |
5350 | } |
| 5411 | return r; |
5351 | return r; |
| 5412 | } |
5352 | } |
| 5413 | 5353 | ||
| 5414 | static boolean is_aroyl (a_view, a_ref) |
5354 | static boolean is_aroyl (int a_view, int a_ref) |
| 5415 | int a_view, a_ref; |
- | |
| 5416 | { |
5355 | { |
| 5417 | int i; |
5356 | int i; |
| 5418 | boolean r = false; |
5357 | boolean r = false; |
| 5419 | neighbor_rec nb; |
5358 | neighbor_rec nb; |
| 5420 | 5359 | ||
| Line 5430... | Line 5369... | ||
| 5430 | r = true; |
5369 | r = true; |
| 5431 | } |
5370 | } |
| 5432 | return r; |
5371 | return r; |
| 5433 | } |
5372 | } |
| 5434 | 5373 | ||
| 5435 | static boolean is_acyl (a_view, a_ref) |
5374 | static boolean is_acyl (int a_view, int a_ref) |
| 5436 | int a_view, a_ref; |
- | |
| 5437 | { |
5375 | { |
| 5438 | boolean r = false; |
5376 | boolean r = false; |
| 5439 | 5377 | ||
| 5440 | if (is_alkanoyl (a_view, a_ref) || is_aroyl (a_view, a_ref)) |
5378 | if (is_alkanoyl (a_view, a_ref) || is_aroyl (a_view, a_ref)) |
| 5441 | r = true; |
5379 | r = true; |
| 5442 | return r; |
5380 | return r; |
| 5443 | } |
5381 | } |
| 5444 | 5382 | ||
| 5445 | static boolean is_acyl_gen (a_view, a_ref) |
5383 | static boolean is_acyl_gen (int a_view, int a_ref) |
| 5446 | int a_view, a_ref; |
- | |
| 5447 | { |
5384 | { |
| 5448 | /* new in v0.3j */ |
5385 | /* new in v0.3j */ |
| 5449 | boolean r = false; |
5386 | boolean r = false; |
| 5450 | 5387 | ||
| 5451 | if (is_oxo_C (a_ref)) |
5388 | if (is_oxo_C (a_ref)) |
| 5452 | r = true; |
5389 | r = true; |
| 5453 | return r; |
5390 | return r; |
| 5454 | } |
5391 | } |
| 5455 | 5392 | ||
| 5456 | static boolean is_acylamino (a_view, a_ref) |
5393 | static boolean is_acylamino (int a_view, int a_ref) |
| 5457 | int a_view, a_ref; |
- | |
| 5458 | { |
5394 | { |
| 5459 | boolean r = false; |
5395 | boolean r = false; |
| 5460 | neighbor_rec nb; |
5396 | neighbor_rec nb; |
| 5461 | int acyl_count = 0; |
5397 | int acyl_count = 0; |
| 5462 | 5398 | ||
| Line 5473... | Line 5409... | ||
| 5473 | if (acyl_count == 1) |
5409 | if (acyl_count == 1) |
| 5474 | r = true; |
5410 | r = true; |
| 5475 | return r; |
5411 | return r; |
| 5476 | } |
5412 | } |
| 5477 | 5413 | ||
| 5478 | static boolean is_subst_acylamino (a_view, a_ref) |
5414 | static boolean is_subst_acylamino (int a_view, int a_ref) |
| 5479 | int a_view, a_ref; |
- | |
| 5480 | { |
5415 | { |
| 5481 | /* may be substituted _or_ unsubstituted acylamino group! */ |
5416 | /* may be substituted _or_ unsubstituted acylamino group! */ |
| 5482 | int i; |
5417 | int i; |
| 5483 | boolean r = false; |
5418 | boolean r = false; |
| 5484 | neighbor_rec nb; |
5419 | neighbor_rec nb; |
| Line 5501... | Line 5436... | ||
| 5501 | if (acyl_count > 0) |
5436 | if (acyl_count > 0) |
| 5502 | r = true; |
5437 | r = true; |
| 5503 | return r; |
5438 | return r; |
| 5504 | } |
5439 | } |
| 5505 | 5440 | ||
| 5506 | static boolean is_hydrazino (a_view, a_ref) |
5441 | static boolean is_hydrazino (int a_view, int a_ref) |
| 5507 | int a_view, a_ref; |
- | |
| 5508 | { |
5442 | { |
| 5509 | int i; |
5443 | int i; |
| 5510 | boolean r = false; |
5444 | boolean r = false; |
| 5511 | neighbor_rec nb; |
5445 | neighbor_rec nb; |
| 5512 | int nr_count = 0; |
5446 | int nr_count = 0; |
| Line 5528... | Line 5462... | ||
| 5528 | if (nr_count == 1) |
5462 | if (nr_count == 1) |
| 5529 | r = true; |
5463 | r = true; |
| 5530 | return r; |
5464 | return r; |
| 5531 | } |
5465 | } |
| 5532 | 5466 | ||
| 5533 | static boolean is_nitroso (a_view, a_ref) |
5467 | static boolean is_nitroso (int a_view, int a_ref) |
| 5534 | int a_view, a_ref; |
- | |
| 5535 | { |
5468 | { |
| 5536 | /* new in v0.3j */ |
5469 | /* new in v0.3j */ |
| 5537 | boolean r = false; |
5470 | boolean r = false; |
| 5538 | neighbor_rec nb; |
5471 | neighbor_rec nb; |
| 5539 | int o_count = 0; |
5472 | int o_count = 0; |
| Line 5546... | Line 5479... | ||
| 5546 | if (strcmp (atom[a_ref - 1].element, "N ") |
5479 | if (strcmp (atom[a_ref - 1].element, "N ") |
| 5547 | || atom[a_ref - 1].neighbor_count != 2) |
5480 | || atom[a_ref - 1].neighbor_count != 2) |
| 5548 | return false; |
5481 | return false; |
| 5549 | get_nextneighbors (nb, a_ref, a_view); |
5482 | get_nextneighbors (nb, a_ref, a_view); |
| 5550 | a2 = nb[0]; |
5483 | a2 = nb[0]; |
| 5551 | if ((strcmp (atom[a2 - 1].element, "O ") == 0) & |
5484 | if ((strcmp (atom[a2 - 1].element, "O ") == 0) && |
| 5552 | (bond[get_bond (a_ref, a2) - 1].btype == 'D')) |
5485 | (bond[get_bond (a_ref, a2) - 1].btype == 'D')) |
| 5553 | o_count++; |
5486 | o_count++; |
| 5554 | if (o_count == 1) |
5487 | if (o_count == 1) |
| 5555 | r = true; |
5488 | r = true; |
| 5556 | return r; |
5489 | return r; |
| 5557 | } |
5490 | } |
| 5558 | 5491 | ||
| 5559 | static boolean is_subst_hydrazino (a_view, a_ref) |
5492 | static boolean is_subst_hydrazino (int a_view, int a_ref) |
| 5560 | int a_view, a_ref; |
- | |
| 5561 | { |
5493 | { |
| 5562 | int i; |
5494 | int i; |
| 5563 | boolean r = false; |
5495 | boolean r = false; |
| 5564 | neighbor_rec nb; |
5496 | neighbor_rec nb; |
| 5565 | int nr_count = 0; |
5497 | int nr_count = 0; |
| Line 5583... | Line 5515... | ||
| 5583 | if (nr_count == 1) |
5515 | if (nr_count == 1) |
| 5584 | r = true; |
5516 | r = true; |
| 5585 | return r; |
5517 | return r; |
| 5586 | } |
5518 | } |
| 5587 | 5519 | ||
| 5588 | static boolean is_cyano (a_view, a_ref) |
5520 | static boolean is_cyano (int a_view, int a_ref) |
| 5589 | int a_view, a_ref; |
- | |
| 5590 | { |
5521 | { |
| 5591 | boolean r = false; |
5522 | boolean r = false; |
| 5592 | 5523 | ||
| 5593 | if (((strcmp (atom[a_view - 1].atype, "C1 ") == 0) & |
5524 | if (((strcmp (atom[a_view - 1].atype, "C1 ") == 0) && |
| 5594 | (bond[get_bond (a_view, a_ref) - 1].btype == 'T')) && |
5525 | (bond[get_bond (a_view, a_ref) - 1].btype == 'T')) && |
| 5595 | !strcmp (atom[a_ref - 1].atype, "N1 ") && |
5526 | !strcmp (atom[a_ref - 1].atype, "N1 ") && |
| 5596 | atom[a_ref - 1].neighbor_count == 1) |
5527 | atom[a_ref - 1].neighbor_count == 1) |
| 5597 | r = true; |
5528 | r = true; |
| 5598 | return r; |
5529 | return r; |
| 5599 | } |
5530 | } |
| 5600 | 5531 | ||
| 5601 | static boolean is_cyano_c (a_ref) |
5532 | static boolean is_cyano_c (int a_ref) |
| 5602 | int a_ref; |
- | |
| 5603 | { |
5533 | { |
| 5604 | int i; |
5534 | int i; |
| 5605 | boolean r = false; |
5535 | boolean r = false; |
| 5606 | neighbor_rec nb; |
5536 | neighbor_rec nb; |
| 5607 | int FORLIM; |
5537 | int FORLIM; |
| Line 5617... | Line 5547... | ||
| 5617 | r = true; |
5547 | r = true; |
| 5618 | } |
5548 | } |
| 5619 | return r; |
5549 | return r; |
| 5620 | } |
5550 | } |
| 5621 | 5551 | ||
| 5622 | static boolean is_nitrile (a_view, a_ref) |
5552 | static boolean is_nitrile (int a_view, int a_ref) |
| 5623 | int a_view, a_ref; |
- | |
| 5624 | { |
5553 | { |
| 5625 | boolean r = false; |
5554 | boolean r = false; |
| 5626 | neighbor_rec nb; |
5555 | neighbor_rec nb; |
| 5627 | str2 nb_el; |
5556 | str2 nb_el; |
| 5628 | 5557 | ||
| Line 5640... | Line 5569... | ||
| 5640 | r = true; |
5569 | r = true; |
| 5641 | /* HCN is also a nitrile! */ |
5570 | /* HCN is also a nitrile! */ |
| 5642 | return r; |
5571 | return r; |
| 5643 | } |
5572 | } |
| 5644 | 5573 | ||
| 5645 | static boolean is_isonitrile (a_view, a_ref) |
5574 | static boolean is_isonitrile (int a_view, int a_ref) |
| 5646 | int a_view, a_ref; |
- | |
| 5647 | { |
5575 | { |
| 5648 | /* only recognized with CN triple bond! */ |
5576 | /* only recognized with CN triple bond! */ |
| 5649 | boolean r = false; |
5577 | boolean r = false; |
| 5650 | 5578 | ||
| 5651 | if (((strcmp (atom[a_view - 1].atype, "C1 ") == 0) && |
5579 | if (((strcmp (atom[a_view - 1].atype, "C1 ") == 0) && |
| Line 5655... | Line 5583... | ||
| 5655 | && atom[a_view - 1].neighbor_count == 1) |
5583 | && atom[a_view - 1].neighbor_count == 1) |
| 5656 | r = true; |
5584 | r = true; |
| 5657 | return r; |
5585 | return r; |
| 5658 | } |
5586 | } |
| 5659 | 5587 | ||
| 5660 | static boolean is_cyanate (a_view, a_ref) |
5588 | static boolean is_cyanate (int a_view, int a_ref) |
| 5661 | int a_view, a_ref; |
- | |
| 5662 | { |
5589 | { |
| 5663 | boolean r = false; |
5590 | boolean r = false; |
| 5664 | neighbor_rec nb; |
5591 | neighbor_rec nb; |
| 5665 | 5592 | ||
| 5666 | if (!is_cyano (a_view, a_ref)) |
5593 | if (!is_cyano (a_view, a_ref)) |
| Line 5671... | Line 5598... | ||
| 5671 | if (is_alkoxy (a_view, nb[0]) || is_aryloxy (a_view, nb[0])) |
5598 | if (is_alkoxy (a_view, nb[0]) || is_aryloxy (a_view, nb[0])) |
| 5672 | r = true; |
5599 | r = true; |
| 5673 | return r; |
5600 | return r; |
| 5674 | } |
5601 | } |
| 5675 | 5602 | ||
| 5676 | static boolean is_thiocyanate (a_view, a_ref) |
5603 | static boolean is_thiocyanate (int a_view, int a_ref) |
| 5677 | int a_view, a_ref; |
- | |
| 5678 | { |
5604 | { |
| 5679 | boolean r = false; |
5605 | boolean r = false; |
| 5680 | neighbor_rec nb; |
5606 | neighbor_rec nb; |
| 5681 | 5607 | ||
| 5682 | if (!is_cyano (a_view, a_ref)) |
5608 | if (!is_cyano (a_view, a_ref)) |
| Line 6310... | Line 6236... | ||
| 6310 | if (aromatic) printf (" (aromatic)"); |
6236 | if (aromatic) printf (" (aromatic)"); |
| 6311 | putchar ('\n'); |
6237 | putchar ('\n'); |
| 6312 | } |
6238 | } |
| 6313 | } |
6239 | } |
| 6314 | 6240 | ||
| 6315 | static void chk_so2_deriv (a_ref) |
6241 | static void chk_so2_deriv (int a_ref) |
| 6316 | int a_ref; |
- | |
| 6317 | { |
6242 | { |
| 6318 | int i; |
6243 | int i; |
| 6319 | neighbor_rec nb; |
6244 | neighbor_rec nb; |
| 6320 | str2 nb_el; |
6245 | str2 nb_el; |
| 6321 | int het_count = 0, o_count = 0, or_count = 0, hal_count = 0, n_count = 0, |
6246 | int het_count = 0, o_count = 0, or_count = 0, hal_count = 0, n_count = 0, |
| Line 6384... | Line 6309... | ||
| 6384 | } |
6309 | } |
| 6385 | if (het_count == 0 && c_count == 2) /* sulfone */ |
6310 | if (het_count == 0 && c_count == 2) /* sulfone */ |
| 6386 | fg[fg_sulfone - 1] = true; |
6311 | fg[fg_sulfone - 1] = true; |
| 6387 | } |
6312 | } |
| 6388 | 6313 | ||
| 6389 | static void chk_p_deriv (a_ref) |
6314 | static void chk_p_deriv (int a_ref) |
| 6390 | int a_ref; |
- | |
| 6391 | { |
6315 | { |
| 6392 | int i; |
6316 | int i; |
| 6393 | neighbor_rec nb; |
6317 | neighbor_rec nb; |
| 6394 | str2 nb_el, dbl_het; |
6318 | str2 nb_el, dbl_het; |
| 6395 | int het_count; |
6319 | int het_count; |
| Line 6470... | Line 6394... | ||
| 6470 | fg[fg_phosphine - 1] = true; |
6394 | fg[fg_phosphine - 1] = true; |
| 6471 | if (c_count == 3 && oh_count == 1) |
6395 | if (c_count == 3 && oh_count == 1) |
| 6472 | fg[fg_phosphinoxide - 1] = true; |
6396 | fg[fg_phosphinoxide - 1] = true; |
| 6473 | } |
6397 | } |
| 6474 | 6398 | ||
| 6475 | static void chk_b_deriv (a_ref) |
6399 | static void chk_b_deriv (int a_ref) |
| 6476 | int a_ref; |
- | |
| 6477 | { |
6400 | { |
| 6478 | int i; |
6401 | int i; |
| 6479 | neighbor_rec nb; |
6402 | neighbor_rec nb; |
| 6480 | str2 nb_el; |
6403 | str2 nb_el; |
| 6481 | int het_count = 0, oh_count = 0, or_count = 0, hal_count = 0, n_count = 0, |
6404 | int het_count = 0, oh_count = 0, or_count = 0, hal_count = 0, n_count = 0, |
| 6482 | c_count = 0; |
6405 | c_count = 0; |
| 6483 | int FORLIM; |
6406 | int FORLIM; |
| 6484 | 6407 | ||
| 6485 | if (strcmp (atom[a_ref - 1].element, "B ")) |
6408 | if (strcmp (atom[a_ref - 1].element, "B ")) |
| 6486 | return; |
6409 | return; |
| 6487 | memset (nb, 0, sizeof (neighbor_rec)); |
6410 | memset (nb, 0, sizeof (neighbor_rec)); |
| 6488 | get_neighbors (nb, a_ref); |
6411 | get_neighbors (nb, a_ref); |
| 6489 | FORLIM = atom[a_ref - 1].neighbor_count; |
6412 | FORLIM = atom[a_ref - 1].neighbor_count; |
| 6490 | for (i = 0; i < FORLIM; i++) { |
6413 | for (i = 0; i < FORLIM; i++) { |
| 6491 | if (bond[get_bond (a_ref, nb[i]) - 1].btype == 'S') { |
6414 | if (bond[get_bond (a_ref, nb[i]) - 1].btype == 'S') { |
| Line 6516... | Line 6439... | ||
| 6516 | fg[fg_boronic_acid_deriv - 1] = true; |
6439 | fg[fg_boronic_acid_deriv - 1] = true; |
| 6517 | if (oh_count == 2) |
6440 | if (oh_count == 2) |
| 6518 | fg[fg_boronic_acid - 1] = true; |
6441 | fg[fg_boronic_acid - 1] = true; |
| 6519 | if (or_count > 0) |
6442 | if (or_count > 0) |
| 6520 | fg[fg_boronic_acid_ester - 1] = true; |
6443 | fg[fg_boronic_acid_ester - 1] = true; |
| 6521 | } |
6444 | } |
| 6522 | 6445 | ||
| 6523 | static void chk_ammon (a_ref) |
6446 | static void chk_ammon (int a_ref) |
| 6524 | int a_ref; |
- | |
| 6525 | { |
6447 | { |
| 6526 | int i; |
6448 | int i; |
| 6527 | neighbor_rec nb; |
6449 | neighbor_rec nb; |
| 6528 | str2 nb_el; |
6450 | str2 nb_el; |
| 6529 | int het_count = 0, o_count = 0, or_count = 0, r_count = 0; |
6451 | int het_count = 0, o_count = 0, or_count = 0, r_count = 0; |
| Line 6585... | Line 6507... | ||
| 6585 | if (((o_count == 1 && or_count == 1) || o_count == 0) && |
6507 | if (((o_count == 1 && or_count == 1) || o_count == 0) && |
| 6586 | atom[a_ref - 1].arom == true) |
6508 | atom[a_ref - 1].arom == true) |
| 6587 | fg[fg_quart_ammonium - 1] = true; |
6509 | fg[fg_quart_ammonium - 1] = true; |
| 6588 | } |
6510 | } |
| 6589 | 6511 | ||
| 6590 | static void swap_atoms (a1 |
6512 | static void swap_atoms (int *a1, int *a2) |
| 6591 | int *a1, *a2; |
- | |
| 6592 | { |
6513 | { |
| 6593 | int a_tmp; |
6514 | int a_tmp; |
| 6594 | 6515 | ||
| 6595 | a_tmp = *a1; |
6516 | a_tmp = *a1; |
| 6596 | *a1 = *a2; |
6517 | *a1 = *a2; |
| 6597 | *a2 = a_tmp; |
6518 | *a2 = a_tmp; |
| 6598 | } |
6519 | } |
| 6599 | 6520 | ||
| 6600 | static void orient_bond (a1 |
6521 | static void orient_bond (int *a1, int *a2) |
| 6601 | int *a1, *a2; |
- | |
| 6602 | { |
6522 | { |
| 6603 | str2 a1_el, a2_el; |
6523 | str2 a1_el, a2_el; |
| 6604 | 6524 | ||
| 6605 | strcpy (a1_el, atom[*a1 - 1].element); |
6525 | strcpy (a1_el, atom[*a1 - 1].element); |
| 6606 | strcpy (a2_el, atom[*a2 - 1].element); |
6526 | strcpy (a2_el, atom[*a2 - 1].element); |
| Line 6625... | Line 6545... | ||
| 6625 | atom[*a1 - 1].neighbor_count - hetbond_count (*a1)) |
6545 | atom[*a1 - 1].neighbor_count - hetbond_count (*a1)) |
| 6626 | swap_atoms (a1, a2); |
6546 | swap_atoms (a1, a2); |
| 6627 | } |
6547 | } |
| 6628 | } |
6548 | } |
| 6629 | 6549 | ||
| 6630 | static void chk_imine (a_ref, a_view) |
6550 | static void chk_imine (int a_ref, int a_view) |
| 6631 | int a_ref, a_view; |
- | |
| 6632 | { |
6551 | { |
| 6633 | /* a_ref = C, a_view = N */ |
6552 | /* a_ref = C, a_view = N */ |
| 6634 | int i; |
6553 | int i; |
| 6635 | neighbor_rec nb; |
6554 | neighbor_rec nb; |
| 6636 | str2 nb_el; |
6555 | str2 nb_el; |
| 6637 | int a_het = 0, a_c; |
6556 | int a_het = 0, a_c; |
| 6638 | int het_count = 0, c_count = 0, o_count = 0; /* v0.3k */ |
6557 | int het_count = 0, c_count = 0, o_count = 0; /* v0.3k */ |
| 6639 | int FORLIM; |
6558 | int FORLIM; |
| 6640 | 6559 | ||
| 6641 | /* v0.3k */ |
6560 | /* v0.3k */ |
| 6642 | if (atom[a_view - 1].neighbor_count == 1) { |
6561 | if (atom[a_view - 1].neighbor_count == 1) { |
| 6643 | if (atom[a_ref - 1].arom == false) |
6562 | if (atom[a_ref - 1].arom == false) |
| 6644 | fg[fg_imine - 1] = true; |
6563 | fg[fg_imine - 1] = true; |
| 6645 | return; |
6564 | return; |
| Line 6721... | Line 6640... | ||
| 6721 | /* check for semicarbazone or thiosemicarbazone */ |
6640 | /* check for semicarbazone or thiosemicarbazone */ |
| 6722 | if (het_count == 2 && o_count == 2) |
6641 | if (het_count == 2 && o_count == 2) |
| 6723 | fg[fg_nitro_compound - 1] = true; |
6642 | fg[fg_nitro_compound - 1] = true; |
| 6724 | } |
6643 | } |
| 6725 | 6644 | ||
| 6726 | static void chk_carbonyl_deriv (a_view, a_ref) |
6645 | static void chk_carbonyl_deriv (int a_view, int a_ref) |
| 6727 | int a_view, a_ref; |
- | |
| 6728 | { |
6646 | { |
| 6729 | /* a_view = C */ |
6647 | /* a_view = C */ |
| 6730 | int i; |
6648 | int i; |
| 6731 | neighbor_rec nb; |
6649 | neighbor_rec nb; |
| 6732 | str2 nb_el; |
6650 | str2 nb_el; |
| Line 6747... | Line 6665... | ||
| 6747 | if (is_cyano_c (nb[i])) |
6665 | if (is_cyano_c (nb[i])) |
| 6748 | cn_count++; |
6666 | cn_count++; |
| 6749 | else |
6667 | else |
| 6750 | c_count++; |
6668 | c_count++; |
| 6751 | } |
6669 | } |
| 6752 | } |
6670 | } |
| 6753 | else { |
6671 | else { |
| 6754 | if (bt == 'D') |
6672 | if (bt == 'D') |
| 6755 | n_db++; |
6673 | n_db++; |
| 6756 | } |
6674 | } |
| 6757 | } |
6675 | } |
| 6758 | /* new in v0.3b */ |
6676 | /* new in v0.3b */ |
| 6759 | if (is_oxo_C (a_view)) { |
6677 | if (is_oxo_C (a_view)) { |
| 6760 | fg[fg_carbonyl - 1] = true; |
6678 | fg[fg_carbonyl - 1] = true; |
| 6761 | if (c_count + cn_count < 2) { /* new in v0.3b (detection of ketenes) */ |
6679 | if (c_count + cn_count < 2) { /* new in v0.3b (detection of ketenes) */ |
| Line 6765... | Line 6683... | ||
| 6765 | fg[fg_ketene - 1] = true; |
6683 | fg[fg_ketene - 1] = true; |
| 6766 | } |
6684 | } |
| 6767 | if (c_count == 2) { |
6685 | if (c_count == 2) { |
| 6768 | if (atom[a_view - 1].arom) |
6686 | if (atom[a_view - 1].arom) |
| 6769 | fg[fg_oxohetarene - 1] = true; |
6687 | fg[fg_oxohetarene - 1] = true; |
| 6770 | else |
6688 | else |
| 6771 | fg[fg_ketone - 1] = true; |
6689 | fg[fg_ketone - 1] = true; |
| 6772 | } |
6690 | } |
| 6773 | if (cn_count > 0) |
6691 | if (cn_count > 0) |
| 6774 | fg[fg_acyl_cyanide - 1] = true; |
6692 | fg[fg_acyl_cyanide - 1] = true; |
| 6775 | } |
6693 | } |
| 6776 | if (is_thioxo_C (a_view)) { |
6694 | if (is_thioxo_C (a_view)) { |
| 6777 | fg[fg_thiocarbonyl - 1] = true; |
6695 | fg[fg_thiocarbonyl - 1] = true; |
| 6778 | if (c_count < 2) |
6696 | if (c_count < 2) |
| 6779 | fg[fg_thioaldehyde - 1] = true; |
6697 | fg[fg_thioaldehyde - 1] = true; |
| 6780 | if (c_count == 2) { |
6698 | if (c_count == 2) { |
| Line 6784... | Line 6702... | ||
| 6784 | fg[fg_thioketone - 1] = true; |
6702 | fg[fg_thioketone - 1] = true; |
| 6785 | } |
6703 | } |
| 6786 | } |
6704 | } |
| 6787 | if (is_imino_C (a_view)) |
6705 | if (is_imino_C (a_view)) |
| 6788 | chk_imine (a_view, a_ref); |
6706 | chk_imine (a_view, a_ref); |
| 6789 | } |
6707 | } |
| 6790 | 6708 | ||
| 6791 | static void chk_carboxyl_deriv (a_view, a_ref) |
6709 | static void chk_carboxyl_deriv (int a_view, int a_ref) |
| 6792 | int a_view, a_ref; |
- | |
| 6793 | { |
6710 | { |
| 6794 | int i; |
6711 | int i; |
| 6795 | neighbor_rec nb; |
6712 | neighbor_rec nb; |
| 6796 | str2 nb_el; |
6713 | str2 nb_el; |
| 6797 | int o_count = 0, n_count = 0, s_count = 0; |
6714 | int o_count = 0, n_count = 0, s_count = 0; |
| 6798 | int a_o = 0, a_n = 0, a_s = 0, FORLIM; |
6715 | int a_o = 0, a_n = 0, a_s = 0, FORLIM; |
| Line 6854... | Line 6771... | ||
| 6854 | && atom[a_n - 1].neighbor_count == 1)) { |
6771 | && atom[a_n - 1].neighbor_count == 1)) { |
| 6855 | fg[fg_carboxylic_acid_amide - 1] = true; |
6772 | fg[fg_carboxylic_acid_amide - 1] = true; |
| 6856 | fg[fg_carboxylic_acid_prim_amide - 1] = true; |
6773 | fg[fg_carboxylic_acid_prim_amide - 1] = true; |
| 6857 | } |
6774 | } |
| 6858 | /*if (is_alkylamino(a_view,a_n)) or (is_arylamino(a_view,a_n)) then */ |
6775 | /*if (is_alkylamino(a_view,a_n)) or (is_arylamino(a_view,a_n)) then */ |
| 6859 | if (is_C_monosubst_amino (a_view, a_n) & |
6776 | if (is_C_monosubst_amino (a_view, a_n) && |
| 6860 | (!is_subst_acylamino (a_view, a_n))) { /* v0.3j */ |
6777 | (!is_subst_acylamino (a_view, a_n))) { /* v0.3j */ |
| 6861 | if (bond[get_bond (a_view, a_n) - 1].arom == false) |
6778 | if (bond[get_bond (a_view, a_n) - 1].arom == false) |
| 6862 | fg[fg_carboxylic_acid_amide - 1] = true; |
6779 | fg[fg_carboxylic_acid_amide - 1] = true; |
| 6863 | if (bond[get_bond (a_view, a_n) - 1].arom == false) |
6780 | if (bond[get_bond (a_view, a_n) - 1].arom == false) |
| 6864 | fg[fg_carboxylic_acid_sec_amide - 1] = true; |
6781 | fg[fg_carboxylic_acid_sec_amide - 1] = true; |
| Line 7047... | Line 6964... | ||
| 7047 | if (is_amino (a_view, a_n) || is_subst_amino (a_view, a_n)) |
6964 | if (is_amino (a_view, a_n) || is_subst_amino (a_view, a_n)) |
| 7048 | fg[fg_carboxylic_acid_amidrazone - 1] = true; |
6965 | fg[fg_carboxylic_acid_amidrazone - 1] = true; |
| 7049 | } |
6966 | } |
| 7050 | } |
6967 | } |
| 7051 | 6968 | ||
| 7052 | static void chk_co2_sp2 (a_view, a_ref) |
6969 | static void chk_co2_sp2 (int a_view, int a_ref) |
| 7053 | int a_view, a_ref; |
- | |
| 7054 | { |
6970 | { |
| 7055 | int i; |
6971 | int i; |
| 7056 | neighbor_rec nb; |
6972 | neighbor_rec nb; |
| 7057 | str2 nb_el; |
6973 | str2 nb_el; |
| 7058 | int o_count = 0, or_count = 0, n_count = 0, nn_count = 0, nnx_count = 0, |
6974 | int o_count = 0, or_count = 0, n_count = 0, nn_count = 0, nnx_count = 0, |
| Line 7082... | Line 6998... | ||
| 7082 | } |
6998 | } |
| 7083 | if (!strcmp (nb_el, "S ")) { |
6999 | if (!strcmp (nb_el, "S ")) { |
| 7084 | s_count++; |
7000 | s_count++; |
| 7085 | if (is_alkylsulfanyl (a_view, nb[i]) | is_arylsulfanyl (a_view, nb[i])) |
7001 | if (is_alkylsulfanyl (a_view, nb[i]) | is_arylsulfanyl (a_view, nb[i])) |
| 7086 | sr_count++; |
7002 | sr_count++; |
| 7087 | } |
7003 | } |
| 7088 | } |
7004 | } |
| 7089 | } |
7005 | } |
| 7090 | } |
7006 | } |
| 7091 | if (is_oxo_C (a_view)) { |
7007 | if (is_oxo_C (a_view)) { |
| 7092 | if (o_count == 2) { |
7008 | if (o_count == 2) { |
| 7093 | fg[fg_carbonic_acid_deriv - 1] = true; |
7009 | fg[fg_carbonic_acid_deriv - 1] = true; |
| 7094 | if (or_count == 1) |
7010 | if (or_count == 1) |
| Line 7176... | Line 7092... | ||
| 7176 | if (nnx_count == 0) /* excludes thiosemicarbazones */ |
7092 | if (nnx_count == 0) /* excludes thiosemicarbazones */ |
| 7177 | fg[fg_thiourea - 1] = true; |
7093 | fg[fg_thiourea - 1] = true; |
| 7178 | } |
7094 | } |
| 7179 | } |
7095 | } |
| 7180 | } /* end Thioxo-C */ |
7096 | } /* end Thioxo-C */ |
| 7181 | if (!(is_true_imino_C (a_view) & |
7097 | if (!(is_true_imino_C (a_view) && |
| 7182 | (bond[get_bond (a_view, a_ref) - 1].arom == false))) { |
7098 | (bond[get_bond (a_view, a_ref) - 1].arom == false))) { |
| 7183 | return; |
7099 | return; |
| 7184 | } /* end Imino-C */ |
7100 | } /* end Imino-C */ |
| 7185 | if (o_count == 1 && n_count == 1) |
7101 | if (o_count == 1 && n_count == 1) |
| 7186 | fg[fg_isourea - 1] = true; |
7102 | fg[fg_isourea - 1] = true; |
| Line 7188... | Line 7104... | ||
| 7188 | fg[fg_isothiourea - 1] = true; |
7104 | fg[fg_isothiourea - 1] = true; |
| 7189 | if (n_count == 2) |
7105 | if (n_count == 2) |
| 7190 | fg[fg_guanidine - 1] = true; |
7106 | fg[fg_guanidine - 1] = true; |
| 7191 | } |
7107 | } |
| 7192 | 7108 | ||
| 7193 | static void chk_co2_sp (a_view, a_ref) |
7109 | static void chk_co2_sp (int a_view, int a_ref) |
| 7194 | int a_view, a_ref; |
- | |
| 7195 | { |
7110 | { |
| 7196 | int i; |
7111 | int i; |
| 7197 | neighbor_rec nb; |
7112 | neighbor_rec nb; |
| 7198 | str2 nb_el; |
7113 | str2 nb_el; |
| 7199 | int o_count = 0, n_count = 0, s_count = 0; |
7114 | int o_count = 0, n_count = 0, s_count = 0; |
| Line 7223... | Line 7138... | ||
| 7223 | fg[fg_isothiocyanate - 1] = true; |
7138 | fg[fg_isothiocyanate - 1] = true; |
| 7224 | if (n_count == 2) |
7139 | if (n_count == 2) |
| 7225 | fg[fg_carbodiimide - 1] = true; |
7140 | fg[fg_carbodiimide - 1] = true; |
| 7226 | } |
7141 | } |
| 7227 | 7142 | ||
| 7228 | static void chk_triple |
7143 | static void chk_triple(int a1,int a2) |
| 7229 | int a1, a2; |
- | |
| 7230 | { |
7144 | { |
| 7231 | str2 a1_el, a2_el; |
7145 | str2 a1_el, a2_el; |
| 7232 | 7146 | ||
| 7233 | strcpy (a1_el, atom[a1 - 1].element); |
7147 | strcpy (a1_el, atom[a1 - 1].element); |
| 7234 | strcpy (a2_el, atom[a2 - 1].element); |
7148 | strcpy (a2_el, atom[a2 - 1].element); |
| Line 7243... | Line 7157... | ||
| 7243 | fg[fg_cyanate - 1] = true; |
7157 | fg[fg_cyanate - 1] = true; |
| 7244 | if (is_thiocyanate (a1, a2)) |
7158 | if (is_thiocyanate (a1, a2)) |
| 7245 | fg[fg_thiocyanate - 1] = true; |
7159 | fg[fg_thiocyanate - 1] = true; |
| 7246 | } |
7160 | } |
| 7247 | 7161 | ||
| 7248 | static void chk_ccx (a_view, a_ref) |
7162 | static void chk_ccx (int a_view, int a_ref) |
| 7249 | int a_view, a_ref; |
- | |
| 7250 | { |
7163 | { |
| 7251 | int i; |
7164 | int i; |
| 7252 | neighbor_rec nb; |
7165 | neighbor_rec nb; |
| 7253 | int oh_count = 0, or_count = 0, n_count = 0; |
7166 | int oh_count = 0, or_count = 0, n_count = 0; |
| 7254 | int FORLIM; |
7167 | int FORLIM; |
| Line 7277... | Line 7190... | ||
| 7277 | /* new in v0.2f (regard anything else as an alkene) */ |
7190 | /* new in v0.2f (regard anything else as an alkene) */ |
| 7278 | if (oh_count + or_count + n_count == 0) |
7191 | if (oh_count + or_count + n_count == 0) |
| 7279 | fg[fg_alkene - 1] = true; |
7192 | fg[fg_alkene - 1] = true; |
| 7280 | } |
7193 | } |
| 7281 | 7194 | ||
| 7282 | static void chk_xccx (a_view, a_ref) |
7195 | static void chk_xccx (int a_view, int a_ref) |
| 7283 | int a_view, a_ref; |
- | |
| 7284 | { |
7196 | { |
| 7285 | int i; |
7197 | int i; |
| 7286 | neighbor_rec nb; |
7198 | neighbor_rec nb; |
| 7287 | int oh_count = 0, or_count = 0, n_count = 0; |
7199 | int oh_count = 0, or_count = 0, n_count = 0; |
| 7288 | int FORLIM; |
7200 | int FORLIM; |
| Line 7322... | Line 7234... | ||
| 7322 | /* new in v0.2f (regard anything else as an alkene) */ |
7234 | /* new in v0.2f (regard anything else as an alkene) */ |
| 7323 | if (oh_count + or_count + n_count == 0) |
7235 | if (oh_count + or_count + n_count == 0) |
| 7324 | fg[fg_alkene - 1] = true; |
7236 | fg[fg_alkene - 1] = true; |
| 7325 | } |
7237 | } |
| 7326 | 7238 | ||
| 7327 | static void chk_n_o_dbl |
7239 | static void chk_n_o_dbl(int a1,int a2) |
| 7328 | int a1, a2; |
- | |
| 7329 | { |
7240 | { |
| 7330 | int i; |
7241 | int i; |
| 7331 | neighbor_rec nb; |
7242 | neighbor_rec nb; |
| 7332 | str2 nb_el; |
7243 | str2 nb_el; |
| 7333 | int or_count = 0, n_count = 0, c_count = 0; |
7244 | int or_count = 0, n_count = 0, c_count = 0; |
| Line 7384... | Line 7295... | ||
| 7384 | /* fg[fg_n_oxide] := true; */ |
7295 | /* fg[fg_n_oxide] := true; */ |
| 7385 | /* end; */ |
7296 | /* end; */ |
| 7386 | /* new approach in v0.3k */ |
7297 | /* new approach in v0.3k */ |
| 7387 | if (het_count == 0 && bo_sum > 2) /* =O does not count! */ |
7298 | if (het_count == 0 && bo_sum > 2) /* =O does not count! */ |
| 7388 | fg[fg_n_oxide - 1] = true; |
7299 | fg[fg_n_oxide - 1] = true; |
| 7389 | } |
7300 | } |
| 7390 | 7301 | ||
| 7391 | static void chk_sulfoxide |
7302 | static void chk_sulfoxide(int a1,int a2) |
| 7392 | int a1, a2; |
- | |
| 7393 | { |
7303 | { |
| 7394 | int i; |
7304 | int i; |
| 7395 | neighbor_rec nb; |
7305 | neighbor_rec nb; |
| 7396 | str2 nb_el; |
7306 | str2 nb_el; |
| 7397 | int o_count = 0, c_count = 0; |
7307 | int o_count = 0, c_count = 0; |
| 7398 | int FORLIM; |
7308 | int FORLIM; |
| 7399 | 7309 | ||
| 7400 | memset (nb, 0, sizeof (neighbor_rec)); |
7310 | memset (nb, 0, sizeof (neighbor_rec)); |
| Line 7409... | Line 7319... | ||
| 7409 | } |
7319 | } |
| 7410 | if (o_count == 1 && c_count == 2) |
7320 | if (o_count == 1 && c_count == 2) |
| 7411 | fg[fg_sulfoxide - 1] = true; |
7321 | fg[fg_sulfoxide - 1] = true; |
| 7412 | } |
7322 | } |
| 7413 | 7323 | ||
| 7414 | static void chk_double |
7324 | static void chk_double(int a1,int a2) |
| 7415 | int a1, a2; |
- | |
| 7416 | { |
7325 | { |
| 7417 | str2 a1_el, a2_el; |
7326 | str2 a1_el, a2_el; |
| 7418 | 7327 | ||
| 7419 | strcpy (a1_el, atom[a1 - 1].element); |
7328 | strcpy (a1_el, atom[a1 - 1].element); |
| 7420 | strcpy (a2_el, atom[a2 - 1].element); |
7329 | strcpy (a2_el, atom[a2 - 1].element); |
| Line 7453... | Line 7362... | ||
| 7453 | chk_n_o_dbl (a1, a2); |
7362 | chk_n_o_dbl (a1, a2); |
| 7454 | if (!strcmp (a1_el, "S ") && !strcmp (a2_el, "O ")) |
7363 | if (!strcmp (a1_el, "S ") && !strcmp (a2_el, "O ")) |
| 7455 | chk_sulfoxide (a1, a2); |
7364 | chk_sulfoxide (a1, a2); |
| 7456 | } |
7365 | } |
| 7457 | 7366 | ||
| 7458 | static void chk_c_hal |
7367 | static void chk_c_hal(int a1,int a2) |
| 7459 | int a1, a2; |
- | |
| 7460 | { |
7368 | { |
| 7461 | str2 a2_el; |
7369 | str2 a2_el; |
| 7462 | 7370 | ||
| 7463 | strcpy (a2_el, atom[a2 - 1].element); |
7371 | strcpy (a2_el, atom[a2 - 1].element); |
| 7464 | fg[fg_halogen_deriv - 1] = true; |
7372 | fg[fg_halogen_deriv - 1] = true; |
| Line 7529... | Line 7437... | ||
| 7529 | fg[fg_thiocarbamic_acid_halide - 1] = true; |
7437 | fg[fg_thiocarbamic_acid_halide - 1] = true; |
| 7530 | /* end of non-aromatic halogen compounds */ |
7438 | /* end of non-aromatic halogen compounds */ |
| 7531 | } |
7439 | } |
| 7532 | } |
7440 | } |
| 7533 | 7441 | ||
| 7534 | static void chk_c_o |
7442 | static void chk_c_o(int a1,int a2) |
| 7535 | int a1, a2; |
- | |
| 7536 | { |
7443 | { |
| 7537 | /* ignore heteroaromatic rings (like furan, thiophene, etc.) */ |
7444 | /* ignore heteroaromatic rings (like furan, thiophene, etc.) */ |
| 7538 | if (bond[get_bond (a1, a2) - 1].arom == true) |
7445 | if (bond[get_bond (a1, a2) - 1].arom == true) |
| 7539 | return; |
7446 | return; |
| 7540 | if (is_true_alkyl (a2, a1) && is_hydroxy (a1, a2)) { |
7447 | if (is_true_alkyl (a2, a1) && is_hydroxy (a1, a2)) { |
| Line 7572... | Line 7479... | ||
| 7572 | fg[fg_hydroxy - 1] = true; |
7479 | fg[fg_hydroxy - 1] = true; |
| 7573 | hydroxy_generic = true; |
7480 | hydroxy_generic = true; |
| 7574 | } |
7481 | } |
| 7575 | } |
7482 | } |
| 7576 | 7483 | ||
| 7577 | static void chk_c_s |
7484 | static void chk_c_s(int a1,int a2) |
| 7578 | int a1, a2; |
- | |
| 7579 | { |
7485 | { |
| 7580 | int i; |
7486 | int i; |
| 7581 | neighbor_rec nb; |
7487 | neighbor_rec nb; |
| 7582 | str2 nb_el; |
7488 | str2 nb_el; |
| 7583 | int o_count = 0, oh_count = 0, or_count = 0, n_count = 0, c_count = 0, |
7489 | int o_count = 0, oh_count = 0, or_count = 0, n_count = 0, c_count = 0, |
| Line 7649... | Line 7555... | ||
| 7649 | fg[fg_sulfenic_acid_halide - 1] = true; |
7555 | fg[fg_sulfenic_acid_halide - 1] = true; |
| 7650 | if (n_count == 1) |
7556 | if (n_count == 1) |
| 7651 | fg[fg_sulfenic_acid_amide - 1] = true; |
7557 | fg[fg_sulfenic_acid_amide - 1] = true; |
| 7652 | } |
7558 | } |
| 7653 | 7559 | ||
| 7654 | static void chk_c_n |
7560 | static void chk_c_n(int a1,int a2) |
| 7655 | int a1, a2; |
- | |
| 7656 | { |
7561 | { |
| 7657 | /* ignore heteroaromatic rings (like furan, thiophene, pyrrol, etc.) */ |
7562 | /* ignore heteroaromatic rings (like furan, thiophene, pyrrol, etc.) */ |
| 7658 | if (atom[a2 - 1].arom == true) |
7563 | if (atom[a2 - 1].arom == true) |
| 7659 | return; |
7564 | return; |
| 7660 | if (is_true_alkyl (a2, a1) && is_amino (a1, a2)) { |
7565 | if (is_true_alkyl (a2, a1) && is_amino (a1, a2)) { |
| Line 7717... | Line 7622... | ||
| 7717 | fg[fg_diazonium_salt - 1] = true; |
7622 | fg[fg_diazonium_salt - 1] = true; |
| 7718 | if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) | |
7623 | if ((is_alkyl (a2, a1) || is_aryl (a2, a1) || is_alkenyl (a2, a1) | |
| 7719 | is_alkynyl (a2, a1)) && is_nitro (a1, a2)) |
7624 | is_alkynyl (a2, a1)) && is_nitro (a1, a2)) |
| 7720 | /* v0.3k */ |
7625 | /* v0.3k */ |
| 7721 | fg[fg_nitro_compound - 1] = true; |
7626 | fg[fg_nitro_compound - 1] = true; |
| 7722 | if (is_alkynyl (a2, a1) & |
7627 | if (is_alkynyl (a2, a1) && |
| 7723 | (is_amino (a1, a2) || is_C_monosubst_amino (a1, a2) | |
7628 | (is_amino (a1, a2) || is_C_monosubst_amino (a1, a2) | |
| 7724 | (is_C_disubst_amino (a1, a2) && (!is_acylamino (a1, a2))))) { |
7629 | (is_C_disubst_amino (a1, a2) && (!is_acylamino (a1, a2))))) { |
| 7725 | fg[fg_amine - 1] = true; |
7630 | fg[fg_amine - 1] = true; |
| 7726 | amine_generic = true; |
7631 | amine_generic = true; |
| 7727 | } |
7632 | } |
| 7728 | } |
7633 | } |
| 7729 | 7634 | ||
| 7730 | static void chk_c_c |
7635 | static void chk_c_c(int a1,int a2) |
| 7731 | int a1, a2; |
- | |
| 7732 | { |
7636 | { |
| 7733 | int i; |
7637 | int i; |
| 7734 | neighbor_rec nb; |
7638 | neighbor_rec nb; |
| 7735 | int oh_count, nhr_count, FORLIM; |
7639 | int oh_count, nhr_count, FORLIM; |
| 7736 | 7640 | ||
| Line 7806... | Line 7710... | ||
| 7806 | fg[fg_alpha_hydroxyacid - 1] = true; |
7710 | fg[fg_alpha_hydroxyacid - 1] = true; |
| 7807 | if ((oh_count == 1 && nhr_count == 1) && is_oxo_C (a2)) |
7711 | if ((oh_count == 1 && nhr_count == 1) && is_oxo_C (a2)) |
| 7808 | fg[fg_alpha_aminoacid - 1] = true; |
7712 | fg[fg_alpha_aminoacid - 1] = true; |
| 7809 | } |
7713 | } |
| 7810 | 7714 | ||
| 7811 | static void chk_x_y_single (a_view, a_ref) |
7715 | static void chk_x_y_single (int a_view, int a_ref) |
| 7812 | int a_view, a_ref; |
- | |
| 7813 | { |
7716 | { |
| 7814 | if (!strcmp (atom[a_view - 1].atype, "O3 ") && |
7717 | if (!strcmp (atom[a_view - 1].atype, "O3 ") && |
| 7815 | !strcmp (atom[a_ref - 1].atype, "O3 ")) { |
7718 | !strcmp (atom[a_ref - 1].atype, "O3 ")) { |
| 7816 | if (is_hydroxy (a_ref, a_view) || is_hydroxy (a_view, a_ref)) |
7719 | if (is_hydroxy (a_ref, a_view) || is_hydroxy (a_view, a_ref)) |
| 7817 | fg[fg_hydroperoxide - 1] = true; |
7720 | fg[fg_hydroperoxide - 1] = true; |
| Line 7840... | Line 7743... | ||
| 7840 | fg[fg_hydrazine - 1] = true; |
7743 | fg[fg_hydrazine - 1] = true; |
| 7841 | } |
7744 | } |
| 7842 | if (!strcmp (atom[a_view - 1].element, "N ") && |
7745 | if (!strcmp (atom[a_view - 1].element, "N ") && |
| 7843 | !strcmp (atom[a_ref - 1].atype, "O3 ")) { |
7746 | !strcmp (atom[a_ref - 1].atype, "O3 ")) { |
| 7844 | /* bond is in "opposite" direction */ |
7747 | /* bond is in "opposite" direction */ |
| 7845 | if ((is_alkoxy (a_view, a_ref) || is_aryloxy (a_view, a_ref)) & |
7748 | if ((is_alkoxy (a_view, a_ref) || is_aryloxy (a_view, a_ref)) && |
| 7846 | is_nitro (a_ref, a_view)) |
7749 | is_nitro (a_ref, a_view)) |
| 7847 | fg[fg_nitrate - 1] = true; |
7750 | fg[fg_nitrate - 1] = true; |
| 7848 | if ((is_nitro (a_ref, a_view) == false |
7751 | if ((is_nitro (a_ref, a_view) == false |
| 7849 | && atom[a_view - 1].arom == false) && (is_amino (a_ref, a_view) | |
7752 | && atom[a_view - 1].arom == false) && (is_amino (a_ref, a_view) | |
| 7850 | is_subst_amino (a_ref, a_view)) & |
7753 | is_subst_amino (a_ref, a_view)) && |
| 7851 | (is_acylamino (a_ref, a_view) == false)) |
7754 | (is_acylamino (a_ref, a_view) == false)) |
| 7852 | fg[fg_hydroxylamine - 1] = true; /* new in v0.3c */ |
7755 | fg[fg_hydroxylamine - 1] = true; /* new in v0.3c */ |
| 7853 | } |
7756 | } |
| 7854 | if (!strcmp (atom[a_view - 1].element, "S ") && |
7757 | if (!strcmp (atom[a_view - 1].element, "S ") && |
| 7855 | !strcmp (atom[a_ref - 1].element, "O ")) |
7758 | !strcmp (atom[a_ref - 1].element, "O ")) |
| 7856 | chk_sulfoxide (a_view, a_ref); |
7759 | chk_sulfoxide (a_view, a_ref); |
| 7857 | } |
7760 | } |
| 7858 | 7761 | ||
| 7859 | static void chk_single |
7762 | static void chk_single(int a1,int a2) |
| 7860 | int a1, a2; |
- | |
| 7861 | { |
7763 | { |
| 7862 | str2 a1_el, a2_el; |
7764 | str2 a1_el, a2_el; |
| 7863 | 7765 | ||
| 7864 | strcpy (a1_el, atom[a1 - 1].element); |
7766 | strcpy (a1_el, atom[a1 - 1].element); |
| 7865 | strcpy (a2_el, atom[a2 - 1].element); |
7767 | strcpy (a2_el, atom[a2 - 1].element); |
| Line 7884... | Line 7786... | ||
| 7884 | chk_c_c (a1, a2); |
7786 | chk_c_c (a1, a2); |
| 7885 | if (strcmp (a1_el, "C ") && strcmp (a2_el, "C ")) |
7787 | if (strcmp (a1_el, "C ") && strcmp (a2_el, "C ")) |
| 7886 | chk_x_y_single (a1, a2); |
7788 | chk_x_y_single (a1, a2); |
| 7887 | } |
7789 | } |
| 7888 | 7790 | ||
| 7889 | static void chk_carbonyl_deriv_sp3 (a_ref) |
7791 | static void chk_carbonyl_deriv_sp3 (int a_ref) |
| 7890 | int a_ref; |
- | |
| 7891 | { |
7792 | { |
| 7892 | int i; |
7793 | int i; |
| 7893 | neighbor_rec nb; |
7794 | neighbor_rec nb; |
| 7894 | int oh_count = 0, or_count = 0, n_count = 0, sh_count = 0, sr_count = 0; |
7795 | int oh_count = 0, or_count = 0, n_count = 0, sh_count = 0, sr_count = 0; |
| 7895 | int FORLIM; |
7796 | int FORLIM; |
| Line 7925... | Line 7826... | ||
| 7925 | fg[fg_thiohemiaminal - 1] = true; |
7826 | fg[fg_thiohemiaminal - 1] = true; |
| 7926 | if (sr_count == 2 || (or_count == 1 && sr_count == 1)) |
7827 | if (sr_count == 2 || (or_count == 1 && sr_count == 1)) |
| 7927 | fg[fg_thioacetal - 1] = true; |
7828 | fg[fg_thioacetal - 1] = true; |
| 7928 | } |
7829 | } |
| 7929 | 7830 | ||
| 7930 | static void chk_carboxyl_deriv_sp3 (a_ref) |
7831 | static void chk_carboxyl_deriv_sp3 (int a_ref) |
| 7931 | int a_ref; |
- | |
| 7932 | { |
7832 | { |
| 7933 | int i; |
7833 | int i; |
| 7934 | neighbor_rec nb; |
7834 | neighbor_rec nb; |
| 7935 | int or_count = 0, oh_count = 0, n_count = 0; /* oh_count new in v0.3c */ |
7835 | int or_count = 0, oh_count = 0, n_count = 0; /* oh_count new in v0.3c */ |
| 7936 | int electroneg_count = 0; /* new in v0.3j */ |
7836 | int electroneg_count = 0; /* new in v0.3j */ |
| Line 7967... | Line 7867... | ||
| 7967 | fg[fg_carboxylic_acid_amide_acetal - 1] = true; |
7867 | fg[fg_carboxylic_acid_amide_acetal - 1] = true; |
| 7968 | if (oh_count > 0 && oh_count + or_count + n_count == 3) /* new in v0.3c */ |
7868 | if (oh_count > 0 && oh_count + or_count + n_count == 3) /* new in v0.3c */ |
| 7969 | fg[fg_orthocarboxylic_acid_deriv - 1] = true; |
7869 | fg[fg_orthocarboxylic_acid_deriv - 1] = true; |
| 7970 | } |
7870 | } |
| 7971 | 7871 | ||
| 7972 | static void chk_anhydride (a_ref) |
7872 | static void chk_anhydride (int a_ref) |
| 7973 | int a_ref; |
- | |
| 7974 | { |
7873 | { |
| 7975 | int i; |
7874 | int i; |
| 7976 | neighbor_rec nb; |
7875 | neighbor_rec nb; |
| 7977 | int acyl_count = 0; |
7876 | int acyl_count = 0; |
| 7978 | int FORLIM; |
7877 | int FORLIM; |
| Line 7988... | Line 7887... | ||
| 7988 | fg[fg_carboxylic_acid_deriv - 1] = true; |
7887 | fg[fg_carboxylic_acid_deriv - 1] = true; |
| 7989 | fg[fg_carboxylic_acid_anhydride - 1] = true; |
7888 | fg[fg_carboxylic_acid_anhydride - 1] = true; |
| 7990 | } |
7889 | } |
| 7991 | } |
7890 | } |
| 7992 | 7891 | ||
| 7993 | static void chk_imide (a_ref) |
7892 | static void chk_imide (int a_ref) |
| 7994 | int a_ref; |
- | |
| 7995 | { |
7893 | { |
| 7996 | int i; |
7894 | int i; |
| 7997 | neighbor_rec nb; |
7895 | neighbor_rec nb; |
| 7998 | int acyl_count = 0; |
7896 | int acyl_count = 0; |
| 7999 | int FORLIM; |
7897 | int FORLIM; |
| Line 8002... | Line 7900... | ||
| 8002 | get_neighbors (nb, a_ref); |
7900 | get_neighbors (nb, a_ref); |
| 8003 | FORLIM = atom[a_ref - 1].neighbor_count; |
7901 | FORLIM = atom[a_ref - 1].neighbor_count; |
| 8004 | for (i = 0; i < FORLIM; i++) { |
7902 | for (i = 0; i < FORLIM; i++) { |
| 8005 | if (is_acyl_gen (a_ref, nb[i]) || is_carbamoyl (a_ref, nb[i])) /* v0.3j */ |
7903 | if (is_acyl_gen (a_ref, nb[i]) || is_carbamoyl (a_ref, nb[i])) /* v0.3j */ |
| 8006 | acyl_count++; |
7904 | acyl_count++; |
| 8007 | } |
7905 | } |
| 8008 | if (acyl_count < 2 || strcmp (atom[a_ref - 1].element, "N ")) |
7906 | if (acyl_count < 2 || strcmp (atom[a_ref - 1].element, "N ")) |
| 8009 | /* v0.3j: accept also N-acyl-imides */ |
7907 | /* v0.3j: accept also N-acyl-imides */ |
| 8010 | return; |
7908 | return; |
| 8011 | fg[fg_carboxylic_acid_deriv - 1] = true; |
7909 | fg[fg_carboxylic_acid_deriv - 1] = true; |
| 8012 | fg[fg_carboxylic_acid_imide - 1] = true; |
7910 | fg[fg_carboxylic_acid_imide - 1] = true; |
| Line 8014... | Line 7912... | ||
| 8014 | fg[fg_carboxylic_acid_unsubst_imide - 1] = true; |
7912 | fg[fg_carboxylic_acid_unsubst_imide - 1] = true; |
| 8015 | if (atom[a_ref - 1].neighbor_count == 3) |
7913 | if (atom[a_ref - 1].neighbor_count == 3) |
| 8016 | fg[fg_carboxylic_acid_subst_imide - 1] = true; |
7914 | fg[fg_carboxylic_acid_subst_imide - 1] = true; |
| 8017 | } |
7915 | } |
| 8018 | 7916 | ||
| 8019 | static void chk_12diphenol (a_view, a_ref) |
7917 | static void chk_12diphenol (int a_view, int a_ref) |
| 8020 | int a_view, a_ref; |
- | |
| 8021 | { |
7918 | { |
| 8022 | int i; |
7919 | int i; |
| 8023 | neighbor_rec nb; |
7920 | neighbor_rec nb; |
| 8024 | int oh_count = 0; |
7921 | int oh_count = 0; |
| 8025 | int FORLIM; |
7922 | int FORLIM; |
| Line 8044... | Line 7941... | ||
| 8044 | } |
7941 | } |
| 8045 | if (oh_count == 2) |
7942 | if (oh_count == 2) |
| 8046 | fg[fg_1_2_diphenol - 1] = true; |
7943 | fg[fg_1_2_diphenol - 1] = true; |
| 8047 | } |
7944 | } |
| 8048 | 7945 | ||
| 8049 | static void chk_arom_fg (a1, a2) |
7946 | static void chk_arom_fg (int a1, int a2) |
| 8050 | int a1, a2; |
- | |
| 8051 | { |
7947 | { |
| 8052 | if ((hetbond_count (a1) == 1) && (hetbond_count (a2) == 1)) |
7948 | if ((hetbond_count (a1) == 1) && (hetbond_count (a2) == 1)) |
| 8053 | chk_12diphenol (a1, a2); |
7949 | chk_12diphenol (a1, a2); |
| 8054 | } |
7950 | } |
| 8055 | 7951 | ||
| 8056 | static boolean is_arene (r_id) |
7952 | static boolean is_arene (int r_id) |
| 8057 | int r_id; |
- | |
| 8058 | { |
7953 | { |
| 8059 | int i, j; |
7954 | int i, j; |
| 8060 | boolean r = true; |
7955 | boolean r = true; |
| 8061 | ringpath_type testring; |
7956 | ringpath_type testring; |
| 8062 | int ring_size, a_prev, a_ref; |
7957 | int ring_size, a_prev, a_ref; |
| Line 8080... | Line 7975... | ||
| 8080 | a_prev = a_ref; |
7975 | a_prev = a_ref; |
| 8081 | } |
7976 | } |
| 8082 | return r; |
7977 | return r; |
| 8083 | } |
7978 | } |
| 8084 | 7979 | ||
| 8085 | static boolean is_heterocycle (r_id) |
7980 | static boolean is_heterocycle (int r_id) |
| 8086 | int r_id; |
- | |
| 8087 | { |
7981 | { |
| 8088 | int i, j; |
7982 | int i, j; |
| 8089 | boolean r = false; |
7983 | boolean r = false; |
| 8090 | ringpath_type testring; |
7984 | ringpath_type testring; |
| 8091 | int ring_size, a_ref; |
7985 | int ring_size, a_ref; |
| Line 8106... | Line 8000... | ||
| 8106 | r = true; |
8000 | r = true; |
| 8107 | } |
8001 | } |
| 8108 | return r; |
8002 | return r; |
| 8109 | } |
8003 | } |
| 8110 | 8004 | ||
| 8111 | static void chk_oxo_thioxo_imino_hetarene (r_id) |
8005 | static void chk_oxo_thioxo_imino_hetarene (int r_id) |
| 8112 | int r_id; |
- | |
| 8113 | { |
8006 | { |
| 8114 | int i, j; |
8007 | int i, j; |
| 8115 | ringpath_type testring; |
8008 | ringpath_type testring; |
| 8116 | int ring_size, a_ref; |
8009 | int ring_size, a_ref; |
| 8117 | 8010 | ||
| Line 8135... | Line 8028... | ||
| 8135 | if (is_true_exocyclic_imino_C (a_ref, r_id)) /* v0.3j */ |
8028 | if (is_true_exocyclic_imino_C (a_ref, r_id)) /* v0.3j */ |
| 8136 | fg[fg_iminohetarene - 1] = true; |
8029 | fg[fg_iminohetarene - 1] = true; |
| 8137 | } |
8030 | } |
| 8138 | } |
8031 | } |
| 8139 | 8032 | ||
| 8140 | static void chk_ion (a_ref) |
8033 | static void chk_ion (int a_ref) |
| 8141 | int a_ref; |
- | |
| 8142 | { |
8034 | { |
| 8143 | int i; |
8035 | int i; |
| 8144 | neighbor_rec nb; |
8036 | neighbor_rec nb; |
| 8145 | int charge, FORLIM; |
8037 | int charge, FORLIM; |
| 8146 | 8038 | ||
| Line 10295... | Line 10187... | ||
| 10295 | if (chir_flag) |
10187 | if (chir_flag) |
| 10296 | rs_search = true; |
10188 | rs_search = true; |
| 10297 | } |
10189 | } |
| 10298 | #endif |
10190 | #endif |
| 10299 | 10191 | ||
| 10300 | static void get_ringstat (r_id) |
10192 | static void get_ringstat (int r_id) |
| 10301 | int r_id; |
- | |
| 10302 | { |
10193 | { |
| 10303 | int i, j; |
10194 | int i, j; |
| 10304 | ringpath_type testring; |
10195 | ringpath_type testring; |
| 10305 | int ring_size, a_ref; |
10196 | int ring_size, a_ref; |
| 10306 | str2 elem; |
10197 | str2 elem; |
| Line 10357... | Line 10248... | ||
| 10357 | molstat.n_rX++; |
10248 | molstat.n_rX++; |
| 10358 | /* general ringsize descriptors; v0.3m */ |
10249 | /* general ringsize descriptors; v0.3m */ |
| 10359 | switch (ring_size) { |
10250 | switch (ring_size) { |
| 10360 | case 3: |
10251 | case 3: |
| 10361 | molstat.n_r3++; |
10252 | molstat.n_r3++; |
| 10362 | break; |
10253 | break; |
| 10363 | 10254 | ||
| 10364 | case 4: |
10255 | case 4: |
| 10365 | molstat.n_r4++; |
10256 | molstat.n_r4++; |
| 10366 | break; |
10257 | break; |
| 10367 | 10258 | ||
| 10368 | case 5: |
10259 | case 5: |
| Line 11035... | Line 10926... | ||
| 11035 | } |
10926 | } |
| 11036 | } |
10927 | } |
| 11037 | return entries; |
10928 | return entries; |
| 11038 | } |
10929 | } |
| 11039 | 10930 | ||
| 11040 | static int cv_iterate (n_cv_prev) |
10931 | static int cv_iterate (int n_cv_prev) |
| 11041 | int n_cv_prev; |
- | |
| 11042 | { |
10932 | { |
| 11043 | /* new in v0.3j, modified in v0.3m */ |
10933 | /* new in v0.3j, modified in v0.3m */ |
| 11044 | int i, j; |
10934 | int i, j; |
| 11045 | neighbor_rec nb; |
10935 | neighbor_rec nb; |
| 11046 | int nnb, nsum, n_cv, FORLIM; |
10936 | int nnb, nsum, n_cv, FORLIM; |
| Line 11130... | Line 11020... | ||
| 11130 | on e:Einvalidpointer do begin end; |
11020 | on e:Einvalidpointer do begin end; |
| 11131 | end; */ |
11021 | end; */ |
| 11132 | return Result; |
11022 | return Result; |
| 11133 | } |
11023 | } |
| 11134 | 11024 | ||
| 11135 | static boolean atomtypes_OK_strict (ndl_a, hst_a) |
11025 | static boolean atomtypes_OK_strict (int ndl_a, int hst_a) |
| 11136 | int ndl_a, hst_a; |
- | |
| 11137 | { |
11026 | { |
| 11138 | /* new in v0.2f */ |
11027 | /* new in v0.2f */ |
| 11139 | str2 ndl_el; |
11028 | str2 ndl_el; |
| 11140 | str3 ndl_atype; |
11029 | str3 ndl_atype; |
| 11141 | str2 hst_el; |
11030 | str2 hst_el; |
| Line 11204... | Line 11093... | ||
| 11204 | res = false; |
11093 | res = false; |
| 11205 | } |
11094 | } |
| 11206 | return res; |
11095 | return res; |
| 11207 | } |
11096 | } |
| 11208 | 11097 | ||
| 11209 | static boolean atomtypes_OK (ndl_a, hst_a) |
11098 | static boolean atomtypes_OK (int ndl_a, int hst_a) |
| 11210 | int ndl_a, hst_a; |
- | |
| 11211 | { |
11099 | { |
| 11212 | str2 ndl_el, hst_el; |
11100 | str2 ndl_el, hst_el; |
| 11213 | int ndl_nbc, hst_nbc, ndl_Hexp, hst_Htot; |
11101 | int ndl_nbc, hst_nbc, ndl_Hexp, hst_Htot; |
| 11214 | boolean res = false; |
11102 | boolean res = false; |
| 11215 | 11103 | ||
| Line 11313... | Line 11201... | ||
| 11313 | else debugoutput('atom types not OK ('+inttostr(ndl_a)+'/'+inttostr(hst_a)+')'); */ |
11201 | else debugoutput('atom types not OK ('+inttostr(ndl_a)+'/'+inttostr(hst_a)+')'); */ |
| 11314 | /*$ENDIF */ |
11202 | /*$ENDIF */ |
| 11315 | return res; |
11203 | return res; |
| 11316 | } |
11204 | } |
| 11317 | 11205 | ||
| 11318 | static boolean bondtypes_OK_strict (ndl_b, hst_b) |
11206 | static boolean bondtypes_OK_strict (int ndl_b, int hst_b) |
| 11319 | int ndl_b, hst_b; |
- | |
| 11320 | { |
11207 | { |
| 11321 | boolean ndl_arom, hst_arom; |
11208 | boolean ndl_arom, hst_arom; |
| 11322 | char ndl_btype, hst_btype; |
11209 | char ndl_btype, hst_btype; |
| 11323 | int ndl_rc; /* new in v0.3d */ |
11210 | int ndl_rc; /* new in v0.3d */ |
| 11324 | int hst_rc; /* new in v0.3d */ |
11211 | int hst_rc; /* new in v0.3d */ |
| Line 11408... | Line 11295... | ||
| 11408 | debugoutput('bond types not OK ('+inttostr(ndl_b)+':'+ndl_btype+na+'/'+inttostr(hst_b)+':'+hst_btype+ha+tstr+')'); */ |
11295 | debugoutput('bond types not OK ('+inttostr(ndl_b)+':'+ndl_btype+na+'/'+inttostr(hst_b)+':'+hst_btype+ha+tstr+')'); */ |
| 11409 | /*$ENDIF */ |
11296 | /*$ENDIF */ |
| 11410 | return res; |
11297 | return res; |
| 11411 | } |
11298 | } |
| 11412 | 11299 | ||
| 11413 | static boolean bondtypes_OK (ndl_b, hst_b) |
11300 | static boolean bondtypes_OK (int ndl_b, int hst_b) |
| 11414 | int ndl_b, hst_b; |
- | |
| 11415 | { |
11301 | { |
| 11416 | boolean ndl_arom, hst_arom; |
11302 | boolean ndl_arom, hst_arom; |
| 11417 | char ndl_btype, hst_btype; |
11303 | char ndl_btype, hst_btype; |
| 11418 | int ndl_rc; /* new in v0.3d */ |
11304 | int ndl_rc; /* new in v0.3d */ |
| 11419 | int hst_rc; /* new in v0.3d */ |
11305 | int hst_rc; /* new in v0.3d */ |
| Line 11514... | Line 11400... | ||
| 11514 | debugoutput('bond types not OK ('+inttostr(ndl_b)+':'+ndl_btype+na+'/'+inttostr(hst_b)+':'+hst_btype+ha+tstr+')'); */ |
11400 | debugoutput('bond types not OK ('+inttostr(ndl_b)+':'+ndl_btype+na+'/'+inttostr(hst_b)+':'+hst_btype+ha+tstr+')'); */ |
| 11515 | /*$ENDIF */ |
11401 | /*$ENDIF */ |
| 11516 | return res; |
11402 | return res; |
| 11517 | } |
11403 | } |
| 11518 | 11404 | ||
| 11519 | static boolean matrix_OK (m, |
11405 | static boolean matrix_OK (boolean (*m)[max_neighbors], int ndl_dim, int hst_dim) |
| 11520 | boolean (*m)[max_neighbors]; |
- | |
| 11521 | int ndl_dim, hst_dim; |
- | |
| 11522 | { |
11406 | { |
| 11523 | /* new, recursive version in v0.2i: can handle up to max_neighbors substituents */ |
11407 | /* new, recursive version in v0.2i: can handle up to max_neighbors substituents */ |
| 11524 | boolean mr = false; |
11408 | boolean mr = false; |
| 11525 | matchmatrix lm; |
11409 | matchmatrix lm; |
| 11526 | int i, ii, j, lndl_dim, lhst_dim; |
11410 | int i, ii, j, lndl_dim, lhst_dim; |
| Line 11556... | Line 11440... | ||
| 11556 | } |
11440 | } |
| 11557 | } |
11441 | } |
| 11558 | return false; |
11442 | return false; |
| 11559 | } |
11443 | } |
| 11560 | 11444 | ||
| 11561 | static boolean is_flat (angle_deg) |
11445 | static boolean is_flat (double angle_deg) |
| 11562 | double angle_deg; |
- | |
| 11563 | { |
11446 | { |
| 11564 | /* new in v0.3j */ |
11447 | /* new in v0.3j */ |
| 11565 | if (fabs (angle_deg) > 5 && fabs (angle_deg) < 175) |
11448 | if (fabs (angle_deg) > 5 && fabs (angle_deg) < 175) |
| 11566 | return false; |
11449 | return false; |
| 11567 | else |
11450 | else |
| 11568 | return true; |
11451 | return true; |
| 11569 | } |
11452 | } |
| 11570 | 11453 | ||
| 11571 | static boolean chirality_OK (ndl_cp |
11454 | static boolean chirality_OK (int *ndl_cp, int *hst_cp) |
| 11572 | int *ndl_cp, *hst_cp; |
- | |
| 11573 | { |
11455 | { |
| 11574 | boolean res = true; |
11456 | boolean res = true; |
| 11575 | double ndl_ct, hst_ct, ndl_ct_deg, hst_ct_deg; |
11457 | double ndl_ct, hst_ct, ndl_ct_deg, hst_ct_deg; |
| 11576 | p_3d np1, np2, np3, np4, hp1, hp2, hp3, hp4; |
11458 | p_3d np1, np2, np3, np4, hp1, hp2, hp3, hp4; |
| 11577 | int level = 0; |
11459 | int level = 0; |
| Line 11800... | Line 11682... | ||
| 11800 | res = false; |
11682 | res = false; |
| 11801 | } |
11683 | } |
| 11802 | return res; |
11684 | return res; |
| 11803 | } |
11685 | } |
| 11804 | 11686 | ||
| 11805 | static boolean ndl_maybe_chiral (na) |
11687 | static boolean ndl_maybe_chiral (int na) |
| 11806 | int na; |
- | |
| 11807 | { |
11688 | { |
| 11808 | /* new in v0.3h */ |
11689 | /* new in v0.3h */ |
| 11809 | boolean res = false; |
11690 | boolean res = false; |
| 11810 | str2 el; |
11691 | str2 el; |
| 11811 | str3 at; |
11692 | str3 at; |
| Line 11831... | Line 11712... | ||
| 11831 | if (ndl_hetatom_count (na) >= 2) /* v0.3m; ignore phosphates etc. */ |
11712 | if (ndl_hetatom_count (na) >= 2) /* v0.3m; ignore phosphates etc. */ |
| 11832 | res = false; |
11713 | res = false; |
| 11833 | return res; |
11714 | return res; |
| 11834 | } |
11715 | } |
| 11835 | 11716 | ||
| 11836 | static boolean is_matching (ndl_xmp |
11717 | static boolean is_matching (int *ndl_xmp, int *hst_xmp) |
| 11837 | int *ndl_xmp, *hst_xmp; |
- | |
| 11838 | { |
11718 | { |
| 11839 | int i, j, k, l, m, ndl_n_nb, n_nb, ndl_a, hst_a; |
11719 | int i, j, k, l, m, ndl_n_nb, n_nb, ndl_a, hst_a; |
| 11840 | int ndl_b = 0, hst_b = 0, prev_ndl_a = 0, prev_hst_a = 0; |
11720 | int ndl_b = 0, hst_b = 0, prev_ndl_a = 0, prev_hst_a = 0; |
| 11841 | int next_ndl_a, next_hst_a; |
11721 | int next_ndl_a, next_hst_a; |
| 11842 | neighbor_rec ndl_nb, hst_nb; |
11722 | neighbor_rec ndl_nb, hst_nb; |
| Line 12458... | Line 12338... | ||
| 12458 | for (i = 0; i < FORLIM; i++) |
12338 | for (i = 0; i < FORLIM; i++) |
| 12459 | bond[i].ring_count = 0; |
12339 | bond[i].ring_count = 0; |
| 12460 | } |
12340 | } |
| 12461 | } |
12341 | } |
| 12462 | 12342 | ||
| 12463 | static int ring_lastpos (s) |
12343 | static int ring_lastpos (int *s) |
| 12464 | int *s; |
- | |
| 12465 | { |
12344 | { |
| 12466 | int i, rc; |
12345 | int i, rc; |
| 12467 | int rlp = 0; |
12346 | int rlp = 0; |
| 12468 | int FORLIM; |
12347 | int FORLIM; |
| 12469 | if (n_rings <= 0) |
12348 | if (n_rings <= 0) |
| Line 12723... | Line 12602... | ||
| 12723 | } |
12602 | } |
| 12724 | progmode = pmCheckMol; |
12603 | progmode = pmCheckMol; |
| 12725 | } |
12604 | } |
| 12726 | if (argc == 1) { |
12605 | if (argc == 1) { |
| 12727 | show_usage (); |
12606 | show_usage (); |
| 12728 | exit (1); |
12607 | exit (1); |
| 12729 | } |
12608 | } |
| 12730 | init_globals (); |
12609 | init_globals (); |
| 12731 | init_molstat (&molstat); |
12610 | init_molstat (&molstat); |
| 12732 | parse_args (argc, argv); |
12611 | parse_args (argc, argv); |
| 12733 | if (ringsearch_mode == rs_sar) |
12612 | if (ringsearch_mode == rs_sar) |
| 12734 | max_vringsize = max_ringsize; |
12613 | max_vringsize = max_ringsize; |
| Line 13107... | Line 12986... | ||
| 13107 | exit (0); |
12986 | exit (0); |
| 13108 | } |
12987 | } |
| 13109 | 12988 | ||
| 13110 | #else |
12989 | #else |
| 13111 | 12990 | ||
| 13112 | static void init_globals_dll ( |
12991 | static void init_globals_dll ( ) |
| 13113 | { |
12992 | { |
| 13114 | 12993 | ||
| 13115 | //printf("init_globals_dll\n"); |
12994 | //printf("init_globals_dll\n"); |
| 13116 | 12995 | ||
| 13117 | int i; |
12996 | int i; |
| Line 13173... | Line 13052... | ||
| 13173 | tmfmismatch = false; /* v0.3m */ |
13052 | tmfmismatch = false; /* v0.3m */ |
| 13174 | auto_ssr = false; |
13053 | auto_ssr = false; |
| 13175 | recursion_depth = 0; |
13054 | recursion_depth = 0; |
| 13176 | } |
13055 | } |
| 13177 | 13056 | ||
| 13178 | static void mm_init_mol ( |
13057 | static void mm_init_mol ( ) |
| 13179 | { |
13058 | { |
| 13180 | //printf("mm_init_mol\n"); |
13059 | //printf("mm_init_mol\n"); |
| 13181 | init_globals_dll (); |
13060 | init_globals_dll (); |
| 13182 | init_molstat (&molstat); |
13061 | init_molstat (&molstat); |
| 13183 | if (opt_rs_dll == RPA_DEFAULT) { |
13062 | if (opt_rs_dll == RPA_DEFAULT) { |
| Line 13268... | Line 13147... | ||
| 13268 | update_Htotal (); |
13147 | update_Htotal (); |
| 13269 | } |
13148 | } |
| 13270 | //printf("mm_elab_mol\n"); |
13149 | //printf("mm_elab_mol\n"); |
| 13271 | } |
13150 | } |
| 13272 | 13151 | ||
| 13273 | DLLEXPORT void mm_set_current_mol_as_query ( |
13152 | DLLEXPORT void mm_set_current_mol_as_query () |
| 13274 | { |
13153 | { |
| 13275 | //printf("mm_set_current_mol_as_query\n"); |
13154 | //printf("mm_set_current_mol_as_query\n"); |
| 13276 | zap_needle (); |
13155 | zap_needle (); |
| 13277 | //mm_ElabMol; |
13156 | //mm_ElabMol; |
| 13278 | copy_mol_to_needle (); |
13157 | copy_mol_to_needle (); |
| Line 13304... | Line 13183... | ||
| 13304 | molbufindex = 0; |
13183 | molbufindex = 0; |
| 13305 | mol_count = 0; |
13184 | mol_count = 0; |
| 13306 | /*printf("mm_set_current_mol_as_query\n");*/ |
13185 | /*printf("mm_set_current_mol_as_query\n");*/ |
| 13307 | } |
13186 | } |
| 13308 | 13187 | ||
| 13309 | DLLEXPORT int mm_get_rings ( |
13188 | DLLEXPORT int mm_get_rings () |
| 13310 | { |
13189 | { |
| 13311 | return n_rings; |
13190 | return n_rings; |
| 13312 | } |
13191 | } |
| 13313 | 13192 | ||
| 13314 | DLLEXPORT void xm_version (char *buffer) |
13193 | DLLEXPORT void xm_version (char *buffer) |
| 13315 | { |
13194 | { |
| 13316 | buffer[0] = '\0'; |
13195 | buffer[0] = '\0'; |
| 13317 | strncpy (buffer, version, 255); |
13196 | strncpy (buffer, version, 255); |
| 13318 | } |
13197 | } |
| 13319 | 13198 | ||
| 13320 | DLLEXPORT int mm_get_atom_ring (int atom_number) |
13199 | DLLEXPORT int mm_get_atom_ring (int atom_number) |
| 13321 | { |
13200 | { |
| 13322 | 13201 | ||
| 13323 | int i, j, a1, pl; |
13202 | int i, j, a1, pl; |
| 13324 | int ret = 0; |
13203 | int ret = 0; |
| Line 13424... | Line 13303... | ||
| 13424 | { |
13303 | { |
| 13425 | mm_set_mol_dll (st, false, true); |
13304 | mm_set_mol_dll (st, false, true); |
| 13426 | } |
13305 | } |
| 13427 | 13306 | ||
| 13428 | DLLEXPORT void xm_set_strict_typing (int strict_typing) |
13307 | DLLEXPORT void xm_set_strict_typing (int strict_typing) |
| 13429 | { |
13308 | { |
| 13430 | if (!yet_initialized) |
13309 | if (!yet_initialized) |
| 13431 | init_globals_dll (); |
13310 | init_globals_dll (); |
| 13432 | opt_strict = (strict_typing != FEATURE_OFF); |
13311 | opt_strict = (strict_typing != FEATURE_OFF); |
| 13433 | //opt_strict=false; //This never worked right and is harmful |
13312 | //opt_strict=false; //This never worked right and is harmful |
| 13434 | } |
13313 | } |
| Line 13460... | Line 13339... | ||
| 13460 | init_globals_dll (); |
13339 | init_globals_dll (); |
| 13461 | opt_iso = (iso_check != FEATURE_OFF); |
13340 | opt_iso = (iso_check != FEATURE_OFF); |
| 13462 | } |
13341 | } |
| 13463 | 13342 | ||
| 13464 | DLLEXPORT void mm_set_rad_check (int rad_check) |
13343 | DLLEXPORT void mm_set_rad_check (int rad_check) |
| 13465 | { |
13344 | { |
| 13466 | if (!yet_initialized) |
13345 | if (!yet_initialized) |
| 13467 | init_globals_dll (); |
13346 | init_globals_dll (); |
| 13468 | opt_rad = (rad_check != FEATURE_OFF); |
13347 | opt_rad = (rad_check != FEATURE_OFF); |
| 13469 | } |
13348 | } |
| 13470 | 13349 | ||
| Line 13753... | Line 13632... | ||
| 13753 | sprintf (tmp_buf, "n_chg%s%d%s", sep1, molstat.n_chg, sep2); |
13632 | sprintf (tmp_buf, "n_chg%s%d%s", sep1, molstat.n_chg, sep2); |
| 13754 | strcat (out_buffer, tmp_buf); |
13633 | strcat (out_buffer, tmp_buf); |
| 13755 | } |
13634 | } |
| 13756 | if (molstat.n_C1 > 0) { |
13635 | if (molstat.n_C1 > 0) { |
| 13757 | sprintf (tmp_buf, "n_C1%s%d%s", sep1, molstat.n_C1, sep2); |
13636 | sprintf (tmp_buf, "n_C1%s%d%s", sep1, molstat.n_C1, sep2); |
| 13758 | strcat (out_buffer, tmp_buf); |
13637 | strcat (out_buffer, tmp_buf); |
| 13759 | } |
13638 | } |
| 13760 | if (molstat.n_C2 > 0) { |
13639 | if (molstat.n_C2 > 0) { |
| 13761 | sprintf (tmp_buf, "n_C2%s%d%s", sep1, molstat.n_C2, sep2); |
13640 | sprintf (tmp_buf, "n_C2%s%d%s", sep1, molstat.n_C2, sep2); |
| 13762 | strcat (out_buffer, tmp_buf); |
13641 | strcat (out_buffer, tmp_buf); |
| 13763 | } |
13642 | } |
| 13764 | 13643 | ||
| 13765 | if (molstat.n_C > 0) { |
13644 | if (molstat.n_C > 0) { |
| 13766 | sprintf (tmp_buf, "n_C%s%d%s", sep1, molstat.n_C, sep2); |
13645 | sprintf (tmp_buf, "n_C%s%d%s", sep1, molstat.n_C, sep2); |
| 13767 | strcat (out_buffer, tmp_buf); |
13646 | strcat (out_buffer, tmp_buf); |
| 13768 | } |
13647 | } |
| 13769 | if (molstat.n_CHB1p > 0) { |
13648 | if (molstat.n_CHB1p > 0) { |
| 13770 | sprintf (tmp_buf, "n_CHB1p%s%d%s", sep1, molstat.n_CHB1p, sep2); |
13649 | sprintf (tmp_buf, "n_CHB1p%s%d%s", sep1, molstat.n_CHB1p, sep2); |
| 13771 | strcat (out_buffer, tmp_buf); |
13650 | strcat (out_buffer, tmp_buf); |
| 13772 | } |
13651 | } |
| 13773 | if (molstat.n_CHB2p > 0) { |
13652 | if (molstat.n_CHB2p > 0) { |
| 13774 | sprintf (tmp_buf, "n_CHB2p%s%d%s", sep1, molstat.n_CHB2p, sep2); |
13653 | sprintf (tmp_buf, "n_CHB2p%s%d%s", sep1, molstat.n_CHB2p, sep2); |
| 13775 | strcat (out_buffer, tmp_buf); |
13654 | strcat (out_buffer, tmp_buf); |
| 13776 | } |
13655 | } |
| 13777 | if (molstat.n_CHB3p > 0) { |
13656 | if (molstat.n_CHB3p > 0) { |
| 13778 | sprintf (tmp_buf, "n_CHB3p%s%d%s", sep1, molstat.n_CHB3p, sep2); |
13657 | sprintf (tmp_buf, "n_CHB3p%s%d%s", sep1, molstat.n_CHB3p, sep2); |
| 13779 | strcat (out_buffer, tmp_buf); |
13658 | strcat (out_buffer, tmp_buf); |
| 13780 | } |
13659 | } |
| 13781 | if (molstat.n_CHB4 > 0) { |
13660 | if (molstat.n_CHB4 > 0) { |
| Line 13806... | Line 13685... | ||
| 13806 | sprintf (tmp_buf, "n_S%s%d%s", sep1, molstat.n_S, sep2); |
13685 | sprintf (tmp_buf, "n_S%s%d%s", sep1, molstat.n_S, sep2); |
| 13807 | strcat (out_buffer, tmp_buf); |
13686 | strcat (out_buffer, tmp_buf); |
| 13808 | } |
13687 | } |
| 13809 | if (molstat.n_SeTe > 0) { |
13688 | if (molstat.n_SeTe > 0) { |
| 13810 | sprintf (tmp_buf, "n_SeTe%s%d%s", sep1, molstat.n_SeTe, sep2); |
13689 | sprintf (tmp_buf, "n_SeTe%s%d%s", sep1, molstat.n_SeTe, sep2); |
| 13811 | strcat (out_buffer, tmp_buf); |
13690 | strcat (out_buffer, tmp_buf); |
| 13812 | } |
13691 | } |
| 13813 | if (molstat.n_F > 0) { |
13692 | if (molstat.n_F > 0) { |
| 13814 | sprintf (tmp_buf, "n_F%s%d%s", sep1, molstat.n_F, sep2); |
13693 | sprintf (tmp_buf, "n_F%s%d%s", sep1, molstat.n_F, sep2); |
| 13815 | strcat (out_buffer, tmp_buf); |
13694 | strcat (out_buffer, tmp_buf); |
| 13816 | } |
13695 | } |
| 13817 | if (molstat.n_Cl > 0) { |
13696 | if (molstat.n_Cl > 0) { |
| Line 13842... | Line 13721... | ||
| 13842 | sprintf (tmp_buf, "n_X%s%d%s", sep1, molstat.n_X, sep2); |
13721 | sprintf (tmp_buf, "n_X%s%d%s", sep1, molstat.n_X, sep2); |
| 13843 | strcat (out_buffer, tmp_buf); |
13722 | strcat (out_buffer, tmp_buf); |
| 13844 | } |
13723 | } |
| 13845 | if (molstat.n_b1 > 0) { |
13724 | if (molstat.n_b1 > 0) { |
| 13846 | sprintf (tmp_buf, "n_b1%s%d%s", sep1, molstat.n_b1, sep2); |
13725 | sprintf (tmp_buf, "n_b1%s%d%s", sep1, molstat.n_b1, sep2); |
| 13847 | strcat (out_buffer, tmp_buf); |
13726 | strcat (out_buffer, tmp_buf); |
| 13848 | } |
13727 | } |
| 13849 | if (molstat.n_b2 > 0) { |
13728 | if (molstat.n_b2 > 0) { |
| 13850 | sprintf (tmp_buf, "n_b2%s%d%s", sep1, molstat.n_b2, sep2); |
13729 | sprintf (tmp_buf, "n_b2%s%d%s", sep1, molstat.n_b2, sep2); |
| 13851 | strcat (out_buffer, tmp_buf); |
13730 | strcat (out_buffer, tmp_buf); |
| 13852 | } |
13731 | } |
| 13853 | if (molstat.n_b3 > 0) { |
13732 | if (molstat.n_b3 > 0) { |
| Line 13878... | Line 13757... | ||
| 13878 | sprintf (tmp_buf, "n_r3%s%d%s", sep1, molstat.n_r3, sep2); |
13757 | sprintf (tmp_buf, "n_r3%s%d%s", sep1, molstat.n_r3, sep2); |
| 13879 | strcat (out_buffer, tmp_buf); |
13758 | strcat (out_buffer, tmp_buf); |
| 13880 | } |
13759 | } |
| 13881 | if (molstat.n_r4 > 0) { |
13760 | if (molstat.n_r4 > 0) { |
| 13882 | sprintf (tmp_buf, "n_r4%s%d%s", sep1, molstat.n_r4, sep2); |
13761 | sprintf (tmp_buf, "n_r4%s%d%s", sep1, molstat.n_r4, sep2); |
| 13883 | strcat (out_buffer, tmp_buf); |
13762 | strcat (out_buffer, tmp_buf); |
| 13884 | } |
13763 | } |
| 13885 | if (molstat.n_r5 > 0) { |
13764 | if (molstat.n_r5 > 0) { |
| 13886 | sprintf (tmp_buf, "n_r5%s%d%s", sep1, molstat.n_r5, sep2); |
13765 | sprintf (tmp_buf, "n_r5%s%d%s", sep1, molstat.n_r5, sep2); |
| 13887 | strcat (out_buffer, tmp_buf); |
13766 | strcat (out_buffer, tmp_buf); |
| 13888 | } |
13767 | } |
| 13889 | if (molstat.n_r6 > 0) { |
13768 | if (molstat.n_r6 > 0) { |
| 13890 | sprintf (tmp_buf, "n_r6%s%d%s", sep1, molstat.n_r6, sep2); |
13769 | sprintf (tmp_buf, "n_r6%s%d%s", sep1, molstat.n_r6, sep2); |
| 13891 | strcat (out_buffer, tmp_buf); |
13770 | strcat (out_buffer, tmp_buf); |
| 13892 | } |
13771 | } |
| 13893 | if (molstat.n_r7 > 0) { |
13772 | if (molstat.n_r7 > 0) { |
| 13894 | sprintf (tmp_buf, "n_r7%s%d%s", sep1, molstat.n_r7, sep2); |
13773 | sprintf (tmp_buf, "n_r7%s%d%s", sep1, molstat.n_r7, sep2); |
| 13895 | strcat (out_buffer, tmp_buf); |
13774 | strcat (out_buffer, tmp_buf); |
| 13896 | } |
13775 | } |
| 13897 | if (molstat.n_r8 > 0) { |
13776 | if (molstat.n_r8 > 0) { |
| 13898 | sprintf (tmp_buf, "n_r8%s%d%s", sep1, molstat.n_r8, sep2); |
13777 | sprintf (tmp_buf, "n_r8%s%d%s", sep1, molstat.n_r8, sep2); |
| 13899 | strcat (out_buffer, tmp_buf); |
13778 | strcat (out_buffer, tmp_buf); |
| 13900 | } |
13779 | } |
| 13901 | if (molstat.n_r9 > 0) { |
13780 | if (molstat.n_r9 > 0) { |
| 13902 | sprintf (tmp_buf, "n_r9%s%d%s", sep1, molstat.n_r9, sep2); |
13781 | sprintf (tmp_buf, "n_r9%s%d%s", sep1, molstat.n_r9, sep2); |
| 13903 | strcat (out_buffer, tmp_buf); |
13782 | strcat (out_buffer, tmp_buf); |
| 13904 | } |
13783 | } |
| 13905 | if (molstat.n_r10 > 0) { |
13784 | if (molstat.n_r10 > 0) { |
| 13906 | sprintf (tmp_buf, "n_r10%s%d%s", sep1, molstat.n_r10, sep2); |
13785 | sprintf (tmp_buf, "n_r10%s%d%s", sep1, molstat.n_r10, sep2); |
| 13907 | strcat (out_buffer, tmp_buf); |
13786 | strcat (out_buffer, tmp_buf); |
| 13908 | } |
13787 | } |
| 13909 | if (molstat.n_r11 > 0) { |
13788 | if (molstat.n_r11 > 0) { |
| 13910 | sprintf (tmp_buf, "n_r11%s%d%s", sep1, molstat.n_r11, sep2); |
13789 | sprintf (tmp_buf, "n_r11%s%d%s", sep1, molstat.n_r11, sep2); |
| 13911 | strcat (out_buffer, tmp_buf); |
13790 | strcat (out_buffer, tmp_buf); |
| 13912 | } |
13791 | } |
| 13913 | if (molstat.n_r12 > 0) { |
13792 | if (molstat.n_r12 > 0) { |
| 13914 | sprintf (tmp_buf, "n_r12%s%d%s", sep1, molstat.n_r12, sep2); |
13793 | sprintf (tmp_buf, "n_r12%s%d%s", sep1, molstat.n_r12, sep2); |
| 13915 | strcat (out_buffer, tmp_buf); |
13794 | strcat (out_buffer, tmp_buf); |
| 13916 | } |
13795 | } |
| 13917 | if (molstat.n_r13p > 0) { |
13796 | if (molstat.n_r13p > 0) { |
| 13918 | sprintf (tmp_buf, "n_r13p%s%d%s", sep1, molstat.n_r13p, sep2); |
13797 | sprintf (tmp_buf, "n_r13p%s%d%s", sep1, molstat.n_r13p, sep2); |
| 13919 | strcat (out_buffer, tmp_buf); |
13798 | strcat (out_buffer, tmp_buf); |
| 13920 | } |
13799 | } |
| 13921 | if (molstat.n_rN > 0) { |
13800 | if (molstat.n_rN > 0) { |
| 13922 | sprintf (tmp_buf, "n_rN%s%d%s", sep1, molstat.n_rN, sep2); |
13801 | sprintf (tmp_buf, "n_rN%s%d%s", sep1, molstat.n_rN, sep2); |
| 13923 | strcat (out_buffer, tmp_buf); |
13802 | strcat (out_buffer, tmp_buf); |
| 13924 | } |
13803 | } |
| 13925 | if (molstat.n_rN1 > 0) { |
13804 | if (molstat.n_rN1 > 0) { |
| 13926 | sprintf (tmp_buf, "n_rN1%s%d%s", sep1, molstat.n_rN1, sep2); |
13805 | sprintf (tmp_buf, "n_rN1%s%d%s", sep1, molstat.n_rN1, sep2); |
| 13927 | strcat (out_buffer, tmp_buf); |
13806 | strcat (out_buffer, tmp_buf); |
| 13928 | } |
13807 | } |
| Line 13954... | Line 13833... | ||
| 13954 | sprintf (tmp_buf, "n_rX%s%d%s", sep1, molstat.n_rX, sep2); |
13833 | sprintf (tmp_buf, "n_rX%s%d%s", sep1, molstat.n_rX, sep2); |
| 13955 | strcat (out_buffer, tmp_buf); |
13834 | strcat (out_buffer, tmp_buf); |
| 13956 | } |
13835 | } |
| 13957 | if (molstat.n_rAr > 0) { |
13836 | if (molstat.n_rAr > 0) { |
| 13958 | sprintf (tmp_buf, "n_rar%s%d%s", sep1, molstat.n_rAr, sep2); |
13837 | sprintf (tmp_buf, "n_rar%s%d%s", sep1, molstat.n_rAr, sep2); |
| 13959 | strcat (out_buffer, tmp_buf); |
13838 | strcat (out_buffer, tmp_buf); |
| 13960 | } |
13839 | } |
| 13961 | 13840 | ||
| 13962 | if (molstat.n_rBz > 0) { |
13841 | if (molstat.n_rBz > 0) { |
| 13963 | sprintf (tmp_buf, "n_rbz%s%d%s", sep1, molstat.n_rBz, sep2); |
13842 | sprintf (tmp_buf, "n_rbz%s%d%s", sep1, molstat.n_rBz, sep2); |
| 13964 | strcat (out_buffer, tmp_buf); |
13843 | strcat (out_buffer, tmp_buf); |
| 13965 | } |
13844 | } |
| Line 13989... | Line 13868... | ||
| 13989 | strcat (out_buffer, tmp_buf); |
13868 | strcat (out_buffer, tmp_buf); |
| 13990 | } |
13869 | } |
| 13991 | 13870 | ||
| 13992 | if (molstat.n_psg15 > 0) { |
13871 | if (molstat.n_psg15 > 0) { |
| 13993 | sprintf (tmp_buf, "n_psg15%s%d%s", sep1, molstat.n_psg15, sep2); |
13872 | sprintf (tmp_buf, "n_psg15%s%d%s", sep1, molstat.n_psg15, sep2); |
| 13994 | strcat (out_buffer, tmp_buf); |
13873 | strcat (out_buffer, tmp_buf); |
| 13995 | } |
13874 | } |
| 13996 | 13875 | ||
| 13997 | if (molstat.n_psg16 > 0) { |
13876 | if (molstat.n_psg16 > 0) { |
| 13998 | sprintf (tmp_buf, "n_psg16%s%d%s", sep1, molstat.n_psg16, sep2); |
13877 | sprintf (tmp_buf, "n_psg16%s%d%s", sep1, molstat.n_psg16, sep2); |
| 13999 | strcat (out_buffer, tmp_buf); |
13878 | strcat (out_buffer, tmp_buf); |
| 14000 | } |
13879 | } |
| 14001 | 13880 | ||
| 14002 | if (molstat.n_psg17 > 0) { |
13881 | if (molstat.n_psg17 > 0) { |
| 14003 | sprintf (tmp_buf, "n_psg17%s%d%s", sep1, molstat.n_psg17, sep2); |
13882 | sprintf (tmp_buf, "n_psg17%s%d%s", sep1, molstat.n_psg17, sep2); |
| 14004 | strcat (out_buffer, tmp_buf); |
13883 | strcat (out_buffer, tmp_buf); |
| 14005 | } |
13884 | } |
| 14006 | 13885 | ||
| 14007 | if (molstat.n_psg18 > 0) { |
13886 | if (molstat.n_psg18 > 0) { |
| 14008 | sprintf (tmp_buf, "n_psg18%s%d%s", sep1, molstat.n_psg18, sep2); |
13887 | sprintf (tmp_buf, "n_psg18%s%d%s", sep1, molstat.n_psg18, sep2); |
| 14009 | strcat (out_buffer, tmp_buf); |
13888 | strcat (out_buffer, tmp_buf); |
| 14010 | } |
13889 | } |
| 14011 | 13890 | ||
| 14012 | if (molstat.n_pstm > 0) { |
13891 | if (molstat.n_pstm > 0) { |
| 14013 | sprintf (tmp_buf, "n_pstm%s%d%s", sep1, molstat.n_pstm, sep2); |
13892 | sprintf (tmp_buf, "n_pstm%s%d%s", sep1, molstat.n_pstm, sep2); |
| 14014 | strcat (out_buffer, tmp_buf); |
13893 | strcat (out_buffer, tmp_buf); |
| 14015 | } |
13894 | } |
| 14016 | 13895 | ||
| 14017 | if (molstat.n_psla > 0) { |
13896 | if (molstat.n_psla > 0) { |
| 14018 | sprintf (tmp_buf, "n_psla%s%d%s", sep1, molstat.n_psla, sep2); |
13897 | sprintf (tmp_buf, "n_psla%s%d%s", sep1, molstat.n_psla, sep2); |
| 14019 | strcat (out_buffer, tmp_buf); |
13898 | strcat (out_buffer, tmp_buf); |
| 14020 | } |
13899 | } |
| Line 14028... | Line 13907... | ||
| 14028 | sprintf (tmp_buf, "n_rad%s%d%s", sep1, molstat.n_rad, sep2); |
13907 | sprintf (tmp_buf, "n_rad%s%d%s", sep1, molstat.n_rad, sep2); |
| 14029 | strcat (out_buffer, tmp_buf); |
13908 | strcat (out_buffer, tmp_buf); |
| 14030 | } |
13909 | } |
| 14031 | } |
13910 | } |
| 14032 | 13911 | ||
| 14033 | static void |
- | |
| 14034 | write_fg_code_dll (char *out_buffer) |
13912 | static void write_fg_code_dll (char *out_buffer) |
| 14035 | { |
13913 | { |
| 14036 | char tmp_buf[256]; |
13914 | char tmp_buf[256]; |
| 14037 | out_buffer[0] = '\0'; |
13915 | out_buffer[0] = '\0'; |
| 14038 | if (fg[fg_cation - 1]) { |
13916 | if (fg[fg_cation - 1]) { |
| 14039 | sprintf (tmp_buf, "000000T2;"); |
13917 | sprintf (tmp_buf, "000000T2;"); |
| Line 14048... | Line 13926... | ||
| 14048 | sprintf (tmp_buf, "C2O1H000;"); |
13926 | sprintf (tmp_buf, "C2O1H000;"); |
| 14049 | strcat (out_buffer, tmp_buf); |
13927 | strcat (out_buffer, tmp_buf); |
| 14050 | } |
13928 | } |
| 14051 | if (fg[fg_ketone - 1]) { |
13929 | if (fg[fg_ketone - 1]) { |
| 14052 | sprintf (tmp_buf, "C2O1C000;"); |
13930 | sprintf (tmp_buf, "C2O1C000;"); |
| 14053 | strcat (out_buffer, tmp_buf); |
13931 | strcat (out_buffer, tmp_buf); |
| 14054 | } |
13932 | } |
| 14055 | 13933 | ||
| 14056 | if (fg[fg_thioaldehyde - 1]) { |
13934 | if (fg[fg_thioaldehyde - 1]) { |
| 14057 | sprintf (tmp_buf, "C2S1H000;"); |
13935 | sprintf (tmp_buf, "C2S1H000;"); |
| 14058 | strcat (out_buffer, tmp_buf); |
13936 | strcat (out_buffer, tmp_buf); |
| Line 14341... | Line 14219... | ||
| 14341 | sprintf (tmp_buf, "C3ONN200;"); |
14219 | sprintf (tmp_buf, "C3ONN200;"); |
| 14342 | strcat (out_buffer, tmp_buf); |
14220 | strcat (out_buffer, tmp_buf); |
| 14343 | } |
14221 | } |
| 14344 | if (fg[fg_hydroxamic_acid - 1]) { |
14222 | if (fg[fg_hydroxamic_acid - 1]) { |
| 14345 | sprintf (tmp_buf, "C3ONOH00;"); |
14223 | sprintf (tmp_buf, "C3ONOH00;"); |
| 14346 | strcat (out_buffer, tmp_buf); |
14224 | strcat (out_buffer, tmp_buf); |
| 14347 | } |
14225 | } |
| 14348 | if (fg[fg_carboxylic_acid_amidine - 1]) { |
14226 | if (fg[fg_carboxylic_acid_amidine - 1]) { |
| 14349 | sprintf (tmp_buf, "C3N2H000;"); |
14227 | sprintf (tmp_buf, "C3N2H000;"); |
| 14350 | strcat (out_buffer, tmp_buf); |
14228 | strcat (out_buffer, tmp_buf); |
| 14351 | } |
14229 | } |
| Line 14632... | Line 14510... | ||
| 14632 | sprintf (tmp_buf, "S5O00000;"); |
14510 | sprintf (tmp_buf, "S5O00000;"); |
| 14633 | strcat (out_buffer, tmp_buf); |
14511 | strcat (out_buffer, tmp_buf); |
| 14634 | } |
14512 | } |
| 14635 | if (fg[fg_sulfonic_acid - 1]) { |
14513 | if (fg[fg_sulfonic_acid - 1]) { |
| 14636 | sprintf (tmp_buf, "S5O3H000;"); |
14514 | sprintf (tmp_buf, "S5O3H000;"); |
| 14637 | strcat (out_buffer, tmp_buf); |
14515 | strcat (out_buffer, tmp_buf); |
| 14638 | } |
14516 | } |
| 14639 | if (fg[fg_sulfonic_acid_ester - 1]) { |
14517 | if (fg[fg_sulfonic_acid_ester - 1]) { |
| 14640 | sprintf (tmp_buf, "S5O3C000;"); |
14518 | sprintf (tmp_buf, "S5O3C000;"); |
| 14641 | strcat (out_buffer, tmp_buf); |
14519 | strcat (out_buffer, tmp_buf); |
| 14642 | } |
14520 | } |
| 14643 | if (fg[fg_sulfonamide - 1]) { |
14521 | if (fg[fg_sulfonamide - 1]) { |
| Line 14926... | Line 14804... | ||
| 14926 | sprintf (tmpstr, "%d", n_bonds); |
14804 | sprintf (tmpstr, "%d", n_bonds); |
| 14927 | lblank (3L, tmpstr); |
14805 | lblank (3L, tmpstr); |
| 14928 | strcat (wline, tmpstr); |
14806 | strcat (wline, tmpstr); |
| 14929 | *tmpstr = '\0'; /* next 3 digits: number of bonds */ |
14807 | *tmpstr = '\0'; /* next 3 digits: number of bonds */ |
| 14930 | strcpy (tmpstr, " 0"); |
14808 | strcpy (tmpstr, " 0"); |
| 14931 | strcat (wline, tmpstr); |
14809 | strcat (wline, tmpstr); |
| 14932 | /* next 3 digits: number of atom lists (not used by us) */ |
14810 | /* next 3 digits: number of atom lists (not used by us) */ |
| 14933 | /* p2c: checkmol.pas, line 2388: |
14811 | /* p2c: checkmol.pas, line 2388: |
| 14934 | * Note: Turbo Pascal conditional compilation directive was ignored [218] */ |
14812 | * Note: Turbo Pascal conditional compilation directive was ignored [218] */ |
| 14935 | #ifdef REDUCED_SAR |
14813 | #ifdef REDUCED_SAR |
| 14936 | sprintf (tmpstr, "%d", n_countablerings); |
14814 | sprintf (tmpstr, "%d", n_countablerings); |
| Line 14981... | Line 14859... | ||
| 14981 | strcat (out_buffer, wline); |
14859 | strcat (out_buffer, wline); |
| 14982 | } |
14860 | } |
| 14983 | FORLIM = n_bonds; |
14861 | FORLIM = n_bonds; |
| 14984 | for (i = 0; i < FORLIM; i++) { |
14862 | for (i = 0; i < FORLIM; i++) { |
| 14985 | *wline = '\0'; |
14863 | *wline = '\0'; |
| 14986 | *tmpstr = '\0'; |
14864 | *tmpstr = '\0'; |
| 14987 | sprintf (tmpstr, "%d", bond[i].a1); |
14865 | sprintf (tmpstr, "%d", bond[i].a1); |
| 14988 | lblank (3L, tmpstr); |
14866 | lblank (3L, tmpstr); |
| 14989 | strcat (wline, tmpstr); |
14867 | strcat (wline, tmpstr); |
| 14990 | sprintf (tmpstr, "%d", bond[i].a2); |
14868 | sprintf (tmpstr, "%d", bond[i].a2); |
| 14991 | lblank (3L, tmpstr); |
14869 | lblank (3L, tmpstr); |
| Line 15035... | Line 14913... | ||
| 15035 | strcpy (wline, "M CHG 1 "); |
14913 | strcpy (wline, "M CHG 1 "); |
| 15036 | sprintf (tmpstr, "%d", i); |
14914 | sprintf (tmpstr, "%d", i); |
| 15037 | lblank (3L, tmpstr); |
14915 | lblank (3L, tmpstr); |
| 15038 | sprintf (wline + strlen (wline), "%s ", tmpstr); |
14916 | sprintf (wline + strlen (wline), "%s ", tmpstr); |
| 15039 | sprintf (tmpstr, "%d", a_chg); |
14917 | sprintf (tmpstr, "%d", a_chg); |
| 15040 | lblank (3L, tmpstr); |
14918 | lblank (3L, tmpstr); |
| 15041 | strcat (wline, tmpstr); |
14919 | strcat (wline, tmpstr); |
| 15042 | strcat (out_buffer, wline); |
14920 | strcat (out_buffer, wline); |
| 15043 | strcat (out_buffer, "\n"); |
14921 | strcat (out_buffer, "\n"); |
| 15044 | } |
14922 | } |
| 15045 | } |
14923 | } |
| 15046 | for (i = 1; i <= FORLIM; i++) /* 0.3x */ { |
14924 | for (i = 1; i <= FORLIM; i++) /* 0.3x */ { |
| 15047 | a_iso = atom[i - 1].nucleon_number; |
14925 | a_iso = atom[i - 1].nucleon_number; |
| 15048 | if (a_iso != 0) { |
14926 | if (a_iso != 0) { |
| 15049 | strcpy (wline, "M ISO 1 "); |
14927 | strcpy (wline, "M ISO 1 "); |
| 15050 | sprintf (tmpstr, "%d", i); |
14928 | sprintf (tmpstr, "%d", i); |
| 15051 | lblank (3L, tmpstr); |
14929 | lblank (3L, tmpstr); |
| 15052 | sprintf (wline + strlen (wline), "%s ", tmpstr); |
14930 | sprintf (wline + strlen (wline), "%s ", tmpstr); |
| 15053 | sprintf (tmpstr, "%d", a_iso); |
14931 | sprintf (tmpstr, "%d", a_iso); |
| 15054 | lblank (3L, tmpstr); |
14932 | lblank (3L, tmpstr); |
| 15055 | strcat (wline, tmpstr); |
14933 | strcat (wline, tmpstr); |
| 15056 | strcat (out_buffer, wline); |
14934 | strcat (out_buffer, wline); |
| 15057 | strcat (out_buffer, "\n"); |
14935 | strcat (out_buffer, "\n"); |
| 15058 | } |
14936 | } |
| 15059 | } |
14937 | } |
| 15060 | for (i = 1; i <= FORLIM; i++) /* 0.3x */ { |
14938 | for (i = 1; i <= FORLIM; i++) /* 0.3x */ { |
| 15061 | a_rad = atom[i - 1].radical_type; |
14939 | a_rad = atom[i - 1].radical_type; |
| 15062 | if (a_rad != 0) { |
14940 | if (a_rad != 0) { |
| 15063 | strcpy (wline, "M RAD 1 "); |
14941 | strcpy (wline, "M RAD 1 "); |
| 15064 | sprintf (tmpstr, "%d", i); |
14942 | sprintf (tmpstr, "%d", i); |
| Line 15072... | Line 14950... | ||
| 15072 | } |
14950 | } |
| 15073 | } |
14951 | } |
| 15074 | strcat (out_buffer, "M END\n"); |
14952 | strcat (out_buffer, "M END\n"); |
| 15075 | } |
14953 | } |
| 15076 | 14954 | ||
| 15077 | DLLEXPORT void |
- | |
| 15078 | cm_tweak_molfile (char *buf) |
14955 | DLLEXPORT void cm_tweak_molfile (char *buf) |
| 15079 | { |
14956 | { |
| 15080 | //chk_functionalgroups(); |
14957 | //chk_functionalgroups(); |
| 15081 | write_MDLmolfile_dll (buf); |
14958 | write_MDLmolfile_dll (buf); |
| 15082 | } |
14959 | } |
| 15083 | #endif |
14960 | #endif |