static void get_dih(t_xrama *xr, t_atoms *atoms)
{
int found, ff[NPP];
int i;
size_t j;
for (i = 0; (i < atoms->nr); )
{
found = i;
for (j = 0; (j < NPP); j++)
{
if ((ff[j] = find_atom(pp_pat[j], atoms->atomname, found, atoms->nr)) == -1)
{
break;
}
found = ff[j]+1;
}
if (j != NPP)
{
break;
}
add_xr(xr, ff, atoms);
i = ff[0]+1;
}
fprintf(stderr, "Found %d phi-psi combinations\n", xr->npp);
}
static void get_dih2(t_xrama *xr,t_functype functype[],
t_ilist *bondeds,t_atoms *atoms)
{
int found,**ff,thisff[NPP];
int i,j,k,type,ftype,nat,ai,aj,ak,al;
char *cai,*caj,*cak,*cal;
int ndih,maxdih;
t_iatom *iatoms;
ndih=0;
maxdih=1+(bondeds->nr/5);
snew(ff,maxdih);
for(j=0; (j<maxdih); j++) {
snew(ff[j],NPP);
}
fprintf(stderr,"There may be as many as %d dihedrals...\n",maxdih);
iatoms=bondeds->iatoms;
for(i=0; (i<bondeds->nr); ) {
type=iatoms[0];
ftype=functype[type];
nat=interaction_function[ftype].nratoms+1;
if (ftype == F_PDIHS) {
ai=iatoms[1]; cai=*atoms->atomname[ai];
aj=iatoms[2]; caj=*atoms->atomname[aj];
ak=iatoms[3]; cak=*atoms->atomname[ak];
al=iatoms[4]; cal=*atoms->atomname[al];
for(j=0; (j<NPP); j++)
thisff[j]=-1;
if (strcasecmp(cai,"C") == 0) {
/* May be a Phi angle */
if ((strcasecmp(caj,"N") == 0) &&
(strcasecmp(cak,"CA") == 0) &&
(strcasecmp(cal,"C") == 0))
thisff[0]=ai,thisff[1]=aj,thisff[2]=ak,thisff[3]=al;
}
else if (strcasecmp(cai,"N") == 0) {
/* May be a Psi angle */
if ((strcasecmp(caj,"CA") == 0) &&
(strcasecmp(cak,"C") == 0) &&
(strcasecmp(cal,"N") == 0))
thisff[1]=ai,thisff[2]=aj,thisff[3]=ak,thisff[4]=al;
}
if (thisff[1] != -1) {
ndih=search_ff(thisff,ndih,ff);
if (ndih > maxdih)
fatal_error(0,"More than %n dihedrals found. SEGV?",maxdih);
}
else {
fprintf(stderr,"No Phi or Psi, atoms: %s %s %s %s\n",
cai,caj,cak,cal);
}
}
i+=nat;
iatoms+=nat;
}
for(j=0; (j<ndih); j++) {
if ((ff[j][0] != -1) && (ff[j][4] != -1))
add_xr(xr,ff[j],atoms);
else {
fprintf(stderr,"Incomplete dihedral(%d) atoms: ",j);
for(k=0; (k<NPP); k++)
fprintf(stderr,"%2s ",
ff[j][k] == -1 ? "-1" : *atoms->atomname[ff[j][k]]);
fprintf(stderr,"\n");
}
}
fprintf(stderr,"Found %d phi-psi combinations\n",xr->npp);
}
