| 130 |
|
initialize(); |
| 131 |
|
nret = rd_sdf(infile); |
| 132 |
|
if (-1 == nret) return ; |
| 133 |
< |
if (FALSE == nret) { |
| 133 |
> |
if (FALSE == nret) |
| 134 |
> |
{ |
| 135 |
|
fprintf(logfile,"Strnum: %d Cannot handle aromatic bonds. Try Kekule version.\n",i); |
| 136 |
|
goto L_10; |
| 137 |
|
natom = 0; |
| 138 |
< |
} |
| 138 |
> |
} |
| 139 |
|
|
| 140 |
|
if (natom == 1) |
| 141 |
|
{ |
| 142 |
|
fprintf(logfile,"Strnum: %d has only one atom\n",i); |
| 143 |
|
goto L_10; |
| 144 |
|
} |
| 144 |
– |
// if (i%20 == 0) |
| 145 |
– |
// printf("Strnum: %d\n",files.nfiles); |
| 145 |
|
if (nret == TRUE) |
| 146 |
|
{ |
| 148 |
– |
nc = close_contact(1); |
| 149 |
– |
if (nc == FALSE) |
| 150 |
– |
{ |
| 151 |
– |
fprintf(logfile,"Strnum: %d CID: %s fails on bad contact\n",files.nfiles,Struct_Title); |
| 152 |
– |
strcpy(Savebox.fname,bad_contact); |
| 153 |
– |
sprintf(Struct_Title,"Bad Contact %d\n",i); |
| 154 |
– |
files.append = TRUE; |
| 155 |
– |
if (bcontact == FALSE) |
| 156 |
– |
{ |
| 157 |
– |
files.append = FALSE; |
| 158 |
– |
bcontact = TRUE; |
| 159 |
– |
} |
| 160 |
– |
nbcontact++; |
| 161 |
– |
//write_sdf(flags); |
| 162 |
– |
//strcpy(Savebox.fname,std_file); |
| 163 |
– |
goto L_10; |
| 164 |
– |
} |
| 165 |
– |
ncount = natom; |
| 166 |
– |
for (j=1; j<= ncount; j++) |
| 167 |
– |
{ |
| 168 |
– |
jj = 0; |
| 169 |
– |
if (atom[j].atomnum == 1) // bridging hydrogens |
| 170 |
– |
{ |
| 171 |
– |
if (atom[j].iat[0] != 0 && atom[j].iat[1] != 0) |
| 172 |
– |
goto L_10; |
| 173 |
– |
} |
| 174 |
– |
} |
| 175 |
– |
// TJO |
| 176 |
– |
if (flags & DO_ADDH) { |
| 177 |
– |
hdel(0); |
| 178 |
– |
hadd(); |
| 179 |
– |
} |
| 180 |
– |
type(); |
| 181 |
– |
// TJO |
| 182 |
– |
if (flags & DO_ADDH) { |
| 183 |
– |
hdel(0); |
| 184 |
– |
} |
| 185 |
– |
nret = setup_calculation(); |
| 186 |
– |
if (nret == TRUE) |
| 187 |
– |
minimize(); |
| 188 |
– |
end_calculation(); |
| 189 |
– |
|
| 190 |
– |
// minim_control.method = 3; |
| 147 |
|
// TJO |
| 148 |
< |
if (flags & DO_ADDH) { |
| 148 |
> |
if (flags & DO_ADDH) |
| 149 |
> |
{ |
| 150 |
|
hdel(0); |
| 151 |
|
hadd(); |
| 152 |
|
} |
| 153 |
|
type_mmx(); |
| 154 |
|
|
| 155 |
+ |
// minim_values.iprint = TRUE; |
| 156 |
|
nret = setup_calculation(); |
| 157 |
+ |
// if (minim_values.iprint == TRUE) exit(0); |
| 158 |
|
if (nret == TRUE) |
| 159 |
|
{ |
| 160 |
|
minimize(); |
