| 281 |
|
{ |
| 282 |
|
mmfftype = 28; |
| 283 |
|
jjk = 0; |
| 284 |
+ |
noxide = FALSE; |
| 285 |
|
latm = atom[katm].iat[k]; |
| 286 |
|
for (l=0; l < MAXIAT; l++) |
| 287 |
|
{ |
| 288 |
|
if (atom[latm].iat[l] != 0) |
| 289 |
+ |
{ |
| 290 |
|
jjk += atom[latm].bo[l]; |
| 291 |
+ |
if (atom[atom[latm].iat[l]].atomnum == 8) |
| 292 |
+ |
noxide = TRUE; |
| 293 |
+ |
} |
| 294 |
|
} |
| 295 |
< |
if (jjk == 4) |
| 295 |
> |
if (jjk == 4 && noxide == FALSE && atom[jatm].mmff_type != 40) |
| 296 |
|
mmfftype = 36; |
| 297 |
|
goto L_10; |
| 298 |
|
} |
| 1174 |
|
{ |
| 1175 |
|
for (j=0; j < MAXIAT; j++) |
| 1176 |
|
{ |
| 1177 |
< |
if (atom[i].iat[j] != 0 && atom[i].bo[j] != 9 && atom[atom[i].iat[j]].mmx_type != 20 && |
| 1173 |
< |
(field.type == MMX && (atom[atom[i].iat[j]].mmx_type < 300))) |
| 1177 |
> |
if (atom[i].iat[j] != 0 && atom[i].bo[j] != 9 && atom[atom[i].iat[j]].mmx_type != 20 ) |
| 1178 |
|
{ |
| 1179 |
|
jji++; |
| 1180 |
|
jjbo += atom[i].bo[j]; |
| 1419 |
|
} |
| 1420 |
|
if (jj_bo == 4 && noxide == FALSE) |
| 1421 |
|
{ |
| 1422 |
< |
mmfftype = 39; // histidine ?? |
| 1422 |
> |
mmfftype = 81; // histidine ?? |
| 1423 |
|
goto L_10; |
| 1424 |
|
} |
| 1425 |
|
} |
| 1446 |
|
} |
| 1447 |
|
if (jj_bo == 4 && noxide == FALSE) |
| 1448 |
|
{ |
| 1449 |
< |
mmfftype = 39; // histidine ?? |
| 1449 |
> |
mmfftype = 81; // histidine ?? |
| 1450 |
|
goto L_10; |
| 1451 |
|
} |
| 1452 |
|
} |
