| 74 |
|
} |
| 75 |
|
} |
| 76 |
|
/* now write the concord file */ |
| 77 |
+ |
/* |
| 78 |
|
if (files.append) |
| 79 |
|
wfile = fopen_path(Savebox.path,Savebox.fname,"a"); |
| 80 |
|
else |
| 81 |
|
wfile = fopen_path(Savebox.path,Savebox.fname,"w"); |
| 82 |
+ |
*/ |
| 83 |
+ |
wfile = stdout; |
| 84 |
|
|
| 85 |
|
j = strlen(Struct_Title); |
| 86 |
|
for (i=0; i < j; i++) |
| 149 |
|
|
| 150 |
|
fprintf(wfile,"\n"); |
| 151 |
|
fprintf(wfile,"$$$$\n"); |
| 152 |
< |
fclose(wfile); |
| 152 |
> |
// fclose(wfile); |
| 153 |
|
} |
| 154 |
|
/* =================================== */ |
| 155 |
|
// fast read - assume file is open and positioned |
| 171 |
|
Ret_Val = TRUE; |
| 172 |
|
got_title = FALSE; |
| 173 |
|
xPlus = yPlus = zPlus = FALSE; |
| 174 |
< |
FetchRecord(rfile,inputline); |
| 175 |
< |
sscanf(inputline,"SDF %s",Struct_Title); |
| 174 |
> |
if ( 0 == FetchRecord(rfile,inputline) )return -1; |
| 175 |
> |
// sscanf(inputline,"SDF %s",Struct_Title); |
| 176 |
> |
strncpy(Struct_Title, inputline, sizeof(Struct_Title)); |
| 177 |
|
got_title = TRUE; |
| 178 |
|
/* if (strlen(inputline) > 4) |
| 179 |
|
{ |
| 255 |
|
{ |
| 256 |
|
ibond = 1; |
| 257 |
|
has_Aromatic = TRUE; |
| 258 |
+ |
// TJO |
| 259 |
+ |
Ret_Val = FALSE; |
| 260 |
|
} |
| 261 |
|
make_bond(ia1, ia2, ibond); |
| 262 |
|
if (istereo == 1 && planar) |
