int main(int argc, char **argv)
{
char *filename = "test.pdb";
WHOLEPDB *wpdb;
FILE *fp;
PDB *pdb1, *pdb2, *p;
int natoms;
if((fp=fopen(filename, "r"))==NULL)
{
fprintf(stderr,"Can't open %s\n", filename);
return(1);
}
if(((wpdb=blReadWholePDB(fp))==NULL)||(wpdb->pdb == NULL))
{
fprintf(stderr,"Can't read atoms from %s\n", filename);
return(1);
}
fclose(fp);
pdb1 = wpdb->pdb;
if((pdb2 = blStripHPDBAsCopy(pdb1, &natoms))==NULL)
{
fprintf(stderr,"Stripping hydrogens failed\n");
return(1);
}
if(!blCopyConects(pdb2, pdb1))
{
fprintf(stderr,"Failed to copy CONECT data\n");
return(1);
}
printf(">>> Original CONECT data\n");
wpdb->pdb = pdb1;
blWriteWholePDBTrailer(stdout, wpdb, 1);
/* Reset atom numbers in original list to prove we aren't picking up
the old atoms
*/
for(p=pdb1; p!=NULL; NEXT(p))
p->atnum = 0;
printf(">>> New CONECT data\n");
wpdb->pdb = pdb2;
blWriteWholePDBTrailer(stdout, wpdb, 1);
return(0);
}
/*>void WriteWholePDB(FILE *fp, WHOLEPDB *wpdb)
--------------------------------------------
*//**
\param[in] *fp File pointer
\param[in] *wpdb Whole PDB structure pointer
Writes a PDB file including header and trailer information
- 30.05.02 Original By: ACRM
- 21.06.14 Deprecated function. By CTP.
- 07.07.14 Use bl prefix for functions. Moved to deprecated.h By: CTP
- 31.07.14 Moved to deprecated.c and converted from macro to function.
By: CTP
- 04.03.15 Changed to use blWritePDBAsPDBorGromos() and to count TER
cards
*/
void WriteWholePDB(FILE *fp, WHOLEPDB *wpdb)
{
int numTer;
DEPRECATED("WriteWholePDB","blWriteWholePDB()");
if((wpdb!=NULL) && (wpdb->pdb!=NULL))
{
blWriteWholePDBHeader(fp, wpdb);
numTer = blWritePDBAsPDBorGromos(fp, wpdb->pdb, FALSE);
blWriteWholePDBTrailer(fp, wpdb, numTer);
}
}
/*>void WriteWholePDBTrailer(FILE *fp, WHOLEPDB *wpdb)
---------------------------------------------------
*//**
\param[in] *fp File pointer
\param[in] *wpdb Whole PDB structure pointer
Writes the trailer of a PDB file
- 30.05.02 Original By: ACRM
- 21.06.14 Deprecated By: CTP
- 07.07.14 Moved to deprecated.h By: CTP
- 31.07.14 Moved to deprecated.c and converted from macro to function.
By: CTP
*/
void WriteWholePDBTrailer(FILE *fp, WHOLEPDB *wpdb)
{
DEPRECATED("WriteWholePDBTrailer()","blWriteWholePDBTrailer()");
blWriteWholePDBTrailer(fp, wpdb, 0);
}
