static inline uns
find_match(uns record_id, struct hash_record *hash_rec, const byte *string, const byte *string_end, byte **best_ptr, uns head)
/* hash_tab[hash] == record_id points to the head of the double-linked
* link-list of strings with the same hash. The records are statically
* stored in circular array hash_rec (with the 1st entry unused), and the
* pointers are just 16-bit indices. The strings in every collision chain
* are ordered by age. */
{
uns count = CHAIN_MAX_TESTS;
uns best_len = 0;
while (record_id && count-- > 0)
{
byte *record_string = locate_string(string, record_id, head);
byte *cmp = record_string;
if (cmp[0] == string[0] && cmp[2] == string[2])
/* implies cmp[1] == string[1] */
{
if (cmp[3] == string[3])
{
cmp += 4;
if (*cmp++ == string[4] && *cmp++ == string[5]
&& *cmp++ == string[6] && *cmp++ == string[7])
{
const byte *str = string + 8;
while (str <= string_end && *cmp++ == *str++);
}
}
else
cmp += 4;
uns len = cmp - record_string - 1; /* cmp points 2 characters after the last match */
if (len > best_len)
{
best_len = len;
*best_ptr = record_string;
if (best_len >= CHAIN_GOOD_MATCH) /* optimization */
break;
}
}
record_id = hash_rec[record_id].next;
}
return best_len;
}
int read_atom_data(int *p_ichar, int *p_num_atoms, int at_end,
int num_of_chars, int *p_next_mol, atom *p_atom,
int *p_mol_number)
{
int is_end,idummy,place,itsanum,iloop,ndigi,sign;
int idum[10], igroup;
char *p_key;
/* check for end of molecule or file */
p_key= "end";
is_end= locate_string( p_key, p_ichar, num_of_chars);
if (is_end && !at_end )
{
/* first end encountered for a while, just end of molecule */
(*p_next_mol)++;
return 1;
}
else if (is_end && at_end )
{
/* the end of the atom list */
return 2;
}
else
{
/* a normal atom data line */
/* copy over atom name */
copy_int( p_ichar, &idum[0], 0, 3);
int_to_string(&idum[0], &(p_atom->label[0]), 4);
/* get x,y,z co-ordinates */
place= 1;
place= next_space (p_ichar, place, num_of_chars );
p_atom->x = get_doub(p_ichar, num_of_chars, &place, &itsanum);
p_atom->y = get_doub(p_ichar, num_of_chars, &place, &itsanum);
p_atom->z = get_doub(p_ichar, num_of_chars, &place, &itsanum);
/* get group label */
place= next_none_space( p_ichar, place, num_of_chars );
if (place == -1 )
{
printf("Read error whilst trying to get the group from car file line:");
put_string(stdout, p_ichar,200);
return -1;
}
copy_int( p_ichar, &idum[0], place, place+3);
int_to_string(&idum[0],&(p_atom->group[0]), 4);
place= next_space (p_ichar, place, num_of_chars );
/******* Get the group number, which can contain a string!! ***********/
place++;
if (place == -1 )
{
printf("Read error whilst trying to get the group number from car file line:");
put_string(stdout, p_ichar,200);
return -1;
}
copy_int( p_ichar, &idum[0], place, place+3);
int_to_string(&idum[0],&(p_atom->group_no[0]), 4);
place= next_space (p_ichar, place, num_of_chars );
/* get potential type */
place= next_none_space( p_ichar, place, num_of_chars );
if (place == -1 )
{
printf("Read error whilst trying to get the potential type from car file line:");
put_string(stdout, p_ichar,200);
return -1;
}
copy_int( p_ichar, &idum[0], place, place+2);
int_to_string( &idum[0], &(p_atom->pot[0]), 2);
place= next_space (p_ichar, place, num_of_chars );
/* get element type */
place= next_none_space( p_ichar, place, num_of_chars );
if (place == -1 )
{
printf("Read error whilst trying to get the element type from car file line:");
put_string(stdout,p_ichar,200);
return -1;
}
copy_int( p_ichar, &idum[0], place, place+1);
int_to_string( &idum[0], &(p_atom->elem[0]), 2);
if (p_atom->elem[1] == ' ') p_atom->elem[1] = '\0';
place= next_space (p_ichar, place, num_of_chars );
/* get partial charge */
p_atom->part_chge= get_doub(p_ichar, num_of_chars, &place, &itsanum);
if (!itsanum)
{
printf("Failed to find partial charge on car file line: \n");
put_string(stdout, p_ichar,200);
}
/* sort out molecule number and increment atom counter */
*p_mol_number= *p_next_mol;
(*p_num_atoms)++;
return 0;
}
}
