268 |
|
mm3type = 28; |
269 |
|
mmfftype = 28; |
270 |
|
goto L_10; |
271 |
< |
} else if (atom[atom[katm].iat[k]].atomnum == 6 || atom[atom[katm].iat[k]].atomnum == 7) |
271 |
> |
} else if (atom[atom[katm].iat[k]].atomnum == 6) |
272 |
|
{ |
273 |
|
mmxtype = 23; |
274 |
|
mm3type = 28; |
276 |
|
mmfftype = 28; |
277 |
|
else |
278 |
|
mmfftype = 23; |
279 |
– |
if (atom[atom[i].iat[0]].mmff_type == 56 || atom[atom[i].iat[0]].mmff_type == 55) |
280 |
– |
mmfftype = 36; |
279 |
|
goto L_10; |
280 |
< |
} |
280 |
> |
} else if ( atom[atom[katm].iat[k]].atomnum == 7) // HN-c=n and HN-c=n+ |
281 |
> |
{ |
282 |
> |
mmfftype = 28; |
283 |
> |
jjk = 0; |
284 |
> |
latm = atom[katm].iat[k]; |
285 |
> |
for (l=0; l < MAXIAT; l++) |
286 |
> |
{ |
287 |
> |
if (atom[latm].iat[l] != 0) |
288 |
> |
jjk += atom[latm].bo[l]; |
289 |
> |
} |
290 |
> |
if (jjk == 4) |
291 |
> |
mmfftype = 36; |
292 |
> |
goto L_10; |
293 |
> |
} |
294 |
|
} |
295 |
|
} |
296 |
|
} |
841 |
|
non_pi = FALSE; |
842 |
|
for (j=0; j < 6; j++) // check all ring atoms are pi |
843 |
|
{ |
844 |
< |
if ( !(atom[array[j]].flags & pi_mask) ) |
844 |
> |
if ( !(atom[array[j]].flags & aromatic_mask) ) |
845 |
|
non_pi = TRUE; |
846 |
|
} |
847 |
|
if (non_pi == TRUE) |