atom_id search_atom(char *type,int start,int natoms,t_atom at[],char **anm[],
char *bondtype,bool bDontQuit)
{
int i,resnr=-1;
bool bPrevious,bNext;
bPrevious = (strchr(type,'-') != NULL);
bNext = (strchr(type,'+') != NULL);
if (!bPrevious) {
resnr = at[start].resnr;
if (bNext) {
/* The next residue */
type++;
while ((start<natoms) && (at[start].resnr == resnr))
start++;
if (start < natoms)
resnr = at[start].resnr;
}
for(i=start; (i<natoms) && (bNext || (at[i].resnr == resnr)); i++) {
if (strcasecmp(type,*(anm[i]))==0)
return (atom_id) i;
}
if (!(bNext && at[start].resnr==at[natoms-1].resnr))
atom_not_found(FARGS,type,at[start].resnr+1,bondtype,bDontQuit);
}
else {
/* The previous residue */
type++;
if (start > 0)
resnr = at[start-1].resnr;
for(i=start-1; (i>=0) /*&& (at[i].resnr == resnr)*/; i--)
if (strcasecmp(type,*(anm[i]))==0)
return (atom_id) i;
if (start > 0)
atom_not_found(FARGS,type,at[start].resnr+1,bondtype,bDontQuit);
}
return NO_ATID;
}
int search_atom(const char *type, int start,
t_atoms *atoms,
const char *bondtype, bool bAllowMissing)
{
int i, resind = -1;
bool bPrevious, bNext;
int natoms = atoms->nr;
t_atom *at = atoms->atom;
char ** const * anm = atoms->atomname;
bPrevious = (strchr(type, '-') != nullptr);
bNext = (strchr(type, '+') != nullptr);
if (!bPrevious)
{
resind = at[start].resind;
if (bNext)
{
/* The next residue */
type++;
while ((start < natoms) && (at[start].resind == resind))
{
start++;
}
if (start < natoms)
{
resind = at[start].resind;
}
}
for (i = start; (i < natoms) && (bNext || (at[i].resind == resind)); i++)
{
if (anm[i] && gmx_strcasecmp(type, *(anm[i])) == 0)
{
return i;
}
}
if (!(bNext && at[start].resind == at[natoms-1].resind))
{
atom_not_found(FARGS, type, at[start].resind, *atoms->resinfo[resind].name, bondtype, bAllowMissing);
}
}
else
{
/* The previous residue */
type++;
if (start > 0)
{
resind = at[start-1].resind;
}
for (i = start-1; (i >= 0) /*&& (at[i].resind == resind)*/; i--)
{
if (gmx_strcasecmp(type, *(anm[i])) == 0)
{
return i;
}
}
if (start > 0)
{
atom_not_found(FARGS, type, at[start].resind, *atoms->resinfo[resind].name, bondtype, bAllowMissing);
}
}
return -1;
}