void analyse(t_atoms *atoms,t_blocka *gb,char ***gn,bool bASK,bool bVerb)
{
t_aa_names *aan;
eRestp *restp;
char *resnm;
atom_id *aid;
int nra;
int i;
size_t j;
if (bVerb)
printf("Analysing residue names:\n");
snew(restp,atoms->nres);
aid=mk_aid(atoms,restp,etOther,&nra,TRUE);
add_grp(gb,gn,nra,aid,"System");
sfree(aid);
aan = get_aa_names();
for(i=0; (i<atoms->nres); i++) {
resnm = *atoms->resinfo[i].name;
if ((restp[i] == etOther) && is_protein(aan,resnm))
restp[i] = etProt;
if (restp[i] == etOther)
for(j=0; (j<NDNA); j++) {
if (strcasecmp(Sugars[j],resnm) == 0)
restp[i] = etDNA;
}
}
p_status(atoms->nres,restp,bVerb);
done_aa_names(&aan);
/* Protein */
aid=mk_aid(atoms,restp,etProt,&nra,TRUE);
if (nra > 0)
analyse_prot(restp,atoms,gb,gn,bASK,bVerb);
sfree(aid);
/* Non-Protein */
aid=mk_aid(atoms,restp,etProt,&nra,FALSE);
if ((nra > 0) && (nra < atoms->nr))
add_grp(gb,gn,nra,aid,"Non-Protein");
sfree(aid);
/* DNA */
aid=mk_aid(atoms,restp,etDNA,&nra,TRUE);
if (nra > 0) {
add_grp(gb,gn,nra,aid,"DNA");
analyse_dna(restp,atoms,gb,gn,bASK,bVerb);
}
sfree(aid);
/* Other */
analyse_other(restp,atoms,gb,gn,bASK,bVerb);
aid=mk_aid(atoms,restp,etOther,&nra,TRUE);
if ((nra > 0) && (nra < atoms->nr))
add_grp(gb,gn,nra,aid,"Other");
sfree(aid);
sfree(restp);
}
char *seq_guess_type( char *seq )
{
/* Martin A. Hansen, May 2008 */
/* Guess the type of a given sequnce, */
/* which is returned as a pointer to a string. */
char *type;
type = mem_get( 8 );
if ( is_dna( seq ) ) {
type = "DNA";
} else if ( is_rna( seq ) ) {
type = "RNA";
} else if ( is_protein( seq ) ) {
type = "PROTEIN";
} else {
abort();
}
return type;
}