Toolkit Tutorial: Programming



  
dt_Handle
 
path1
,
 
pathX
,
 
container2
,
 
object
;

  

dt_Integer
 
uid
;

  

int
 
i
,
 
j
;


  

/* The unique identifiers (uid) of the atoms and bond
     reflect their position in the input SMILES string. */


  

i
=
0
;

  

while
 
(
NULL_OB
 
!=
 
(
pathX
 
=
 
dt_next
(
container
)))
 
{

    

if
 
(
0
 
==
 
i
)

      

path1
 
=
 
pathX
;

    

i
++
;

    

j
=
0
;

    

container2
 
=
 
dt_stream
(
pathX
,
 
TYP_ANY
);

    

while
 
(
NULL_OB
 
!=
 
(
object
 
=
 
dt_next
(
container2
)))
 
{

      

j
++
;

      

str
 
=
 
dt_typename
(
&
slen
,
 
object
);

      

uid
 
=
 
dt_uid
(
object
);

      

printf
(
"Path %d object %d is type %.*s with uid %d\n"
,

          

i
,
 
j
,
 
slen
,
 
str
,
 
uid
+
1
);

    

}

  

}


  

/* A reset and next operation gives the first path again. */

  

dt_reset
(
container
);

  

pathX
 
=
 
dt_next
(
container
);

  

if
 
(
pathX
 
==
 
path1
)

    

printf
(
"Reset is like rewind.\n"
);


  

/* Each path refers to the molecule as its base. */

  

if
 
(
dt_base
(
pathX
)
 
==
 
molecule
)

    

printf
(
"You can access the molecule through the path.\n"
);




(
selected
 
output
)




Path
 
1
 
object
 
1
 
is
 
type
 
atom
 
with
 
uid
 
1



Path
 
1
 
object
 
2
 
is
 
type
 
bond
 
with
 
uid
 
1



Path
 
1
 
object
 
3
 
is
 
type
 
atom
 
with
 
uid
 
2



Path
 
2
 
object
 
1
 
is
 
type
 
atom
 
with
 
uid
 
6



Path
 
2
 
object
 
2
 
is
 
type
 
bond
 
with
 
uid
 
6



Path
 
2
 
object
 
3
 
is
 
type
 
atom
 
with
 
uid
 
5