WebSVN – wimsdev – Diff – /trunk/wims/src/Misc/checkmol/checkmolc.c

 static void
 get_neighbors (Result, id)
      int *Result;
      int id;
+{
-  int i = 0;
+  int i;
   //neighbor_rec nb_tmp;
   int nb_count = 0;
   //int FORLIM = n_bonds;
   //memset (Result, 0, sizeof (neighbor_rec));
-  for (i; i < n_bonds; i++)
+  for (i = 0; i < n_bonds; i++)
+    {
       if (bond[i].a1 == id && atom[bond[i].a2 - 1].heavy
           && nb_count < max_neighbors)
+        {
           Result[nb_count++] = bond[i].a2;
   boolean same_ring;
   ringpath_type tmp_path;
   int rc_result;
   boolean found_ring;
   int pl;                       /* new in v0.3 */
   int FORLIM;
   pl = path_length (n_path);    /* new in v0.3 */
   if (n_rings <= 0)
     return true;
   switch (ringsearch_mode)
       strcpy (nb_el, atom[nb[i] - 1].element);
       if (strcmp (nb_el, "C ") && strcmp (nb_el, "A ") && strcmp (nb_el, "H ")  /* &&  strcmp (nb_el, "D ") */
           && strcmp (nb_el, "LP") && strcmp (nb_el, "DU"))
         /* added 'D ' in v0.3n */
         hbc++;
     }
   return hbc;
+}
 static int
 hetbond_count (int a)
 {
   int i;
   neighbor_rec nb;
   str2 nb_el;
   float hbc = 0.0;
   int FORLIM;
   if (a <= 0 || a > n_atoms)
     return ((int) floor (hbc + 0.5));
   memset (nb, 0, sizeof (neighbor_rec));
   get_neighbors (nb, a);
   if (atom[a - 1].neighbor_count <= 0)
     return ((int) floor (hbc + 0.5));
   FORLIM = atom[a - 1].neighbor_count;
   for (i = 0; i < FORLIM; i++)
+    {
           if (bond[get_bond (a, nb[i]) - 1].btype == 'A')
             hbc += 1.5;
           if (bond[get_bond (a, nb[i]) - 1].btype == 'D')
             hbc += 2.0;
           if (bond[get_bond (a, nb[i]) - 1].btype == 'T')
             hbc += 3.0;
+        }
+    }
   return ((int) floor (hbc + 0.5));
+}
 static int
 hetatom_count (int a)
 {
   int i;
   neighbor_rec nb;
   str2 nb_el;
   int hac = 0;
   int FORLIM;
   if (a <= 0 || a > n_atoms)
     return hac;
   memset (nb, 0, sizeof (neighbor_rec));
   get_neighbors (nb, a);
   if (atom[a - 1].neighbor_count <= 0)
     return hac;
   FORLIM = atom[a - 1].neighbor_count;
   for (i = 0; i < FORLIM; i++)
+    {
       strcpy (nb_el, atom[nb[i] - 1].element);
       if (strcmp (nb_el, "C ") && strcmp (nb_el, "H ")
           /*&&  strcmp (nb_el, "D ") */  && strcmp (nb_el, "LP")
           && strcmp (nb_el, "DU"))
         /* added 'D ' in v0.3n */
         hac++;
     }
   return hac;
 }
 #if 0
 static int
 ndl_hetbond_count (int a)
+{
   int i;
   float hbc = 0.0;
   int FORLIM;
   if (a <= 0 || a > n_atoms)
     return ((int) floor (hbc + 0.5));
   memset (nb, 0, sizeof (neighbor_rec));
   get_ndl_neighbors (nb, a);
   if (ndl_atom[a - 1].neighbor_count <= 0)
     return ((int) floor (hbc + 0.5));
   FORLIM = ndl_atom[a - 1].neighbor_count;
   for (i = 0; i < FORLIM; i++)
+    {
       strcpy (nb_el, ndl_atom[nb[i] - 1].element);
       if (strcmp (nb_el, "C ") && strcmp (nb_el, "H ")
           /*&&  strcmp (nb_el, "D ") */  && strcmp (nb_el, "LP")
           if (ndl_bond[get_ndl_bond (a, nb[i]) - 1].btype == 'D')
             hbc += 2.0;
           if (ndl_bond[get_ndl_bond (a, nb[i]) - 1].btype == 'T')
             hbc += 3.0;
+        }
     }
   return ((int) floor (hbc + 0.5));
+}
 #endif
 static int
+}
 static boolean
 is_oxo_C (int id)
 {
-  boolean Result;
   int i;
   boolean r = false;
   neighbor_rec nb;
   int FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   if (id < 1 || id > n_atoms)
-    return Result;
+    return false;
   get_neighbors (nb, id);
   if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0)
     return false;
   FORLIM = atom[id - 1].neighbor_count;
   for (i = 0; i < FORLIM; i++)
+}
 static boolean
 is_thioxo_C (int id)
 {
-  boolean Result;
   int i;
   boolean r = false;
   neighbor_rec nb;
   int FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   if (id < 1 || id > n_atoms)
-    return Result;
+    return false;
   get_neighbors (nb, id);
   if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0)
     return false;
   FORLIM = atom[id - 1].neighbor_count;
   for (i = 0; i < FORLIM; i++)
+    {
       if (bond[get_bond (id, nb[i]) - 1].btype == 'D' &&
           (!strcmp (atom[nb[i] - 1].element, "S ") ||
            !strcmp (atom[nb[i] - 1].element, "SE")))
         /* no N, amidines are different... */
         r = true;
     }
   return r;
+}
 static boolean
 is_imino_C (int id)
 {
-  boolean Result;
   int i;
   boolean r = false;
   neighbor_rec nb;
   int FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   if (id < 1 || id > n_atoms)
-    return Result;
+    return false;
   get_neighbors (nb, id);
   if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0)
     return false;
   FORLIM = atom[id - 1].neighbor_count;
   for (i = 0; i < FORLIM; i++)
+    {
       if (bond[get_bond (id, nb[i]) - 1].btype == 'D' &&
         r = true;
+    }
   return r;
+}
 static boolean
 is_true_imino_C (int id)
+{
-  boolean Result;
   int i;
   boolean r = true;
   neighbor_rec nb;
   str2 nb_el;
   int a_n = 0;
   int b;                        /* v0.3j */
   int FORLIM;
 /* p2c: checkmol.pas: Note: Eliminated unused assignment statement [338] */
   memset (nb, 0, sizeof (neighbor_rec));
   if (id < 1 || id > n_atoms)
-    return Result;
+    return false;
   get_neighbors (nb, id);
   if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0)
     return false;
   FORLIM = atom[id - 1].neighbor_count;
   for (i = 0; i < FORLIM; i++)
     {
       b = get_bond (id, nb[i]); /* v0.3j */
       if (bond[b - 1].btype == 'D' && bond[b - 1].arom == false &&
           !strcmp (atom[nb[i] - 1].element, "N "))
         /* v0.3j */
         a_n = nb[i];
   int i, j;
   boolean r = false;
   neighbor_rec nb;
   ringpath_type testring;
   int ring_size, b, FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   if (id < 1 || id > n_atoms)
     return Result;
   get_neighbors (nb, id);
   memset (testring, 0, sizeof (ringpath_type));
   ring_size = ringprop[r_id - 1].size;  /* v0.3j */
   for (j = 0; j < ring_size; j++)       /* v0.3j */
     testring[j] = ring[r_id - 1][j];
   if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0)
     return false;
   FORLIM = atom[id - 1].neighbor_count;
   for (i = 0; i < FORLIM; i++)
     {
       b = get_bond (id, nb[i]);
       if (bond[b - 1].btype == 'D' && bond[b - 1].arom == false &&
           !strcmp (atom[nb[i] - 1].element, "N "))
+        {
           r = true;
   int ring_size, FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   if (id < 1 || id > n_atoms)
     return Result;
   get_neighbors (nb, id);
   memset (testring, 0, sizeof (ringpath_type));
   ring_size = ringprop[r_id - 1].size;  /* v0.3j */
   for (j = 0; j < ring_size; j++)       /* v0.3j */
     testring[j] = ring[r_id - 1][j];
   if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0)
     return false;
   FORLIM = atom[id - 1].neighbor_count;
   for (i = 0; i < FORLIM; i++)
+    {
       if (bond[get_bond (id, nb[i]) - 1].btype == 'D' &&
           !strcmp (atom[nb[i] - 1].element, "N "))
           r = true;
           for (j = 0; j < ring_size; j++)
+            {
               if (nb[i] == ring[r_id - 1][j])
                 r = false;
             }
         }
     }
   return r;
 }
 static int
 find_exocyclic_methylene_C (int id, int r_id)
+{
   /* renamed and rewritten in v0.3j */
   int i, j;
+            {
               if (nb[i] == ring[r_id - 1][j])
                 r = 0;
+            }
+        }
     }
   return r;
 }
 static boolean
 is_hydroxy (int a_view, int a_ref)
+{
   boolean r = false;
   if (atom[a_view - 1].
       heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))
+    {
       if (!strcmp (atom[a_ref - 1].atype, "O3 ") &&
           atom[a_ref - 1].neighbor_count == 1)
         r = true;
     }
   return r;
 }
 static boolean
 is_sulfanyl (int a_view, int a_ref)
+{
   boolean r = false;
+}
 static boolean
 is_alkyl (int a_view, int a_ref)
 {
   int i;
   boolean r = false;
   neighbor_rec nb;
   str2 nb_el;
   int het_count = 0;
   int FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))
       || strcmp (atom[a_ref - 1].atype, "C3 ")
       || atom[a_ref - 1].arom != false)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   FORLIM = atom[a_ref - 1].neighbor_count - 2;
   for (i = 0; i <= FORLIM; i++)
+    {
       strcpy (nb_el, atom[nb[i] - 1].element);
       if (strcmp (nb_el, "C ") && strcmp (nb_el, "H ")
           /*&&  strcmp (nb_el, "D ") */  && strcmp (nb_el, "DU")
           && strcmp (nb_el, "LP"))
+}
 static boolean
 is_true_alkyl (int a_view, int a_ref)
 {
   int i;
   boolean r = false;
   neighbor_rec nb;
   str2 nb_el;
   int het_count = 0;
   int FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S'))
       || strcmp (atom[a_ref - 1].atype, "C3 ")
       || atom[a_ref - 1].arom != false)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   FORLIM = atom[a_ref - 1].neighbor_count - 2;
   for (i = 0; i <= FORLIM; i++)
     {
       strcpy (nb_el, atom[nb[i] - 1].element);
       if (strcmp (nb_el, "C ") && strcmp (nb_el, "H ")
           /*&&  strcmp (nb_el, "D ") */  && strcmp (nb_el, "DU"))
         /* added 'D ' in v0.3n */
         het_count++;
+    }
   if (het_count == 0)           /* */
+}
 static boolean
 is_alkynyl (int a_view, int a_ref)
 {
   /* new in v0.3j */
   int i;
   boolean r = false;
   neighbor_rec nb;
   str3 nb_at;
+}
 static boolean
 is_alkoxy (int a_view, int a_ref)
 {
   boolean r = false;
   neighbor_rec nb;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].atype, "O3 ")
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   if (is_alkyl (a_ref, nb[0]))
     r = true;
   return r;
+}
 static boolean
 is_siloxy (int a_view, int a_ref)
 {
   boolean r = false;
   neighbor_rec nb;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].atype, "O3 ")
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
   if (!strcmp (atom[nb[0] - 1].element, "SI"))
     r = true;
   return r;
+}
 static boolean
 is_true_alkoxy (int a_view, int a_ref)
 {
   boolean r = false;
   neighbor_rec nb;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].atype, "O3 ")
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   if (is_true_alkyl (a_ref, nb[0]))
     r = true;
   return r;
+}
 static boolean
 is_aryloxy (int a_view, int a_ref)
 {
   boolean r = false;
   neighbor_rec nb;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].atype, "O3 ")
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   if (is_aryl (a_ref, nb[0]))
     r = true;
   return r;
 }
 static boolean
 is_alkenyloxy (int a_view, int a_ref)
+{
   /* v0.3j */
   boolean r = false;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].atype, "O3 ")
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   if (is_alkenyl (a_ref, nb[0]))
     r = true;
   return r;
+}
 static boolean
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].atype, "O3 ")
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   if (is_alkynyl (a_ref, nb[0]))
     r = true;
   return r;
+}
 static boolean
 is_true_alkylsulfanyl (int a_view, int a_ref)
 {
   boolean r = false;
   neighbor_rec nb;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].atype, "S3 ")
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   if (is_true_alkyl (a_ref, nb[0]))
     r = true;
   return r;
 }
 static boolean
 is_arylsulfanyl (int a_view, int a_ref)
+{
   boolean r = false;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].atype, "S3 ")
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   if (is_aryl (a_ref, nb[0]))
     r = true;
   return r;
+}
 static boolean
 is_alkenylsulfanyl (a_view, a_ref)
      int a_view, a_ref;
 {
   /* v0.3j */
   boolean r = false;
   neighbor_rec nb;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].atype, "S3 ")
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   if (is_alkenyl (a_ref, nb[0]))
     r = true;
   return r;
+}
 static boolean
 is_alkynylsulfanyl (a_view, a_ref)
      int a_view, a_ref;
+{
   /* v0.3j */
   boolean r = false;
   neighbor_rec nb;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].atype, "S3 ")
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   if (is_alkynyl (a_ref, nb[0]))
     r = true;
   return r;
+}
 static boolean
 is_alkylamino (a_view, a_ref)
      int a_view, a_ref;
+{
   boolean r = false;
   neighbor_rec nb;
   int alkyl_count = 0;
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   if (is_alkyl (a_ref, nb[0]))
     alkyl_count++;
   if (alkyl_count == 1)
     r = true;
   return r;
+}
 static boolean
 is_dialkylamino (a_view, a_ref)
      int a_view, a_ref;
+{
   int i;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].element, "N ")
       || atom[a_ref - 1].neighbor_count != 3)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   for (i = 0; i <= 1; i++)
+}
 static boolean
 is_arylamino (a_view, a_ref)
      int a_view, a_ref;
 {
   boolean r = false;
   neighbor_rec nb;
   int aryl_count = 0;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].element, "N ")
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
+}
 static boolean
 is_diarylamino (a_view, a_ref)
      int a_view, a_ref;
 {
   int i;
   boolean r = false;
   neighbor_rec nb;
   int aryl_count = 0;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].element, "N ")
       || atom[a_ref - 1].neighbor_count != 3)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   for (i = 0; i <= 1; i++)
     {
       if (is_aryl (a_ref, nb[i]))
         aryl_count++;
     }
   if (aryl_count == 2)
     r = true;
   return r;
+}
 static boolean
 is_alkylarylamino (a_view, a_ref)
      int a_view, a_ref;
+{
   int i;
   boolean r = false;
   neighbor_rec nb;
   int alkyl_count = 0, aryl_count = 0;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].element, "N ")
       || atom[a_ref - 1].neighbor_count != 3)
     return false;
         alkyl_count++;
       if (is_aryl (a_ref, nb[i]))
         aryl_count++;
+    }
   if (alkyl_count == 1 && aryl_count == 1)
     r = true;
   return r;
 }
 static boolean
 is_C_monosubst_amino (a_view, a_ref)
      int a_view, a_ref;
+{
   boolean r = false;
   if (is_amino (a_view, a_ref) || is_alkylamino (a_view, a_ref) |
       is_arylamino (a_view, a_ref) || is_dialkylamino (a_view, a_ref) |
       is_alkylarylamino (a_view, a_ref) || is_diarylamino (a_view, a_ref))
     r = true;
   return r;
 }
 static boolean
 is_true_alkylamino (a_view, a_ref)
      int a_view, a_ref;
 {
   boolean r = false;
   neighbor_rec nb;
   int alkyl_count = 0;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if ((strcmp (atom[a_ref - 1].atype, "N3 ")
       && strcmp (atom[a_ref - 1].atype, "N3+"))
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   if (alkyl_count == 1)
     r = true;
   return r;
+}
 static boolean
 is_true_dialkylamino (a_view, a_ref)
      int a_view, a_ref;
 {
   int i;
   boolean r = false;
   neighbor_rec nb;
   int alkyl_count = 0;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if ((strcmp (atom[a_ref - 1].atype, "N3 ")
       && strcmp (atom[a_ref - 1].atype, "N3+"))
       || atom[a_ref - 1].neighbor_count != 3)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   for (i = 0; i <= 1; i++)
     {
       if (is_true_alkyl (a_ref, nb[i]))
         alkyl_count++;
+    }
   if (alkyl_count == 2)
     r = true;
   return r;
+{
   int i;
   boolean r = false;
   neighbor_rec nb;
   int alkyl_count = 0, aryl_count = 0;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if ((strcmp (atom[a_ref - 1].atype, "N3 ")
         alkyl_count++;
       if (is_aryl (a_ref, nb[i]))
         aryl_count++;
+    }
   if (alkyl_count == 1 && aryl_count == 1)
     r = true;
   return r;
+}
 #endif
 static boolean
   boolean r = false;
   neighbor_rec nb;
   int oh_count = 0, het_count = 0;      /* v0.3k */
   str2 nb_el;                   /* v0.3k */
   int FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].element, "N ")
       || atom[a_ref - 1].neighbor_count < 2)
+{
   int i;
   boolean r = false;
   neighbor_rec nb;
   int o_count = 0, bond_count = 0;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].element, "N ")
       || atom[a_ref - 1].neighbor_count != 3)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   for (i = 0; i <= 1; i++)
+    {
       if (!strcmp (atom[nb[i] - 1].element, "O "))
      int a_view, a_ref;
+{
   boolean r = false;
   neighbor_rec nb;
   int bond_count = 0, n1 = 0, n2 = 0, n3 = 0;
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].element, "N ")
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
   n1 = a_ref;
   memset (nb, 0, sizeof (neighbor_rec));
   get_nextneighbors (nb, n1, a_view);
   if (!strcmp (atom[nb[0] - 1].element, "N "))
     {
       n2 = nb[0];
       if (bond[get_bond (n1, n2) - 1].btype == 'S')
         bond_count++;
       if (bond[get_bond (n1, n2) - 1].btype == 'D')
         bond_count += 2;
 static boolean
 is_diazonium (a_view, a_ref)
      int a_view, a_ref;
 {
   boolean r = false;
   neighbor_rec nb;
   int bond_count = 0, chg_count = 0, n1 = 0, n2 = 0;
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   FORLIM = atom[a_het - 1].neighbor_count;
   for (i = 0; i < FORLIM; i++)
+    {
       if (is_hydroxy (a_het, nb[i]))
         r = true;
     }
   return r;
 }
 static boolean
 is_hydrazono_C (id)
      int id;
+{
   int i;
   boolean r = false;
   neighbor_rec nb;
   int a_het = 0;
   int FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   if (id < 1 || id > n_atoms)
     return Result;
   get_neighbors (nb, id);
   if (strcmp (atom[id - 1].element, "C ") || atom[id - 1].neighbor_count <= 0)
   for (i = 0; i < FORLIM; i++)
+    {
       if (is_amino (a_het, nb[i]) || is_alkylamino (a_het, nb[i]) |
           is_alkylarylamino (a_het, nb[i]) || is_arylamino (a_het, nb[i]) |
           is_dialkylamino (a_het, nb[i]) || is_diarylamino (a_het, nb[i]))
         r = true;
     }
   return r;
+}
 static boolean
 is_alkoxycarbonyl (a_view, a_ref)
      int a_view, a_ref;
 {
   int i;
   boolean r = false;
   neighbor_rec nb;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (!(is_oxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3))
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   for (i = 0; i <= 1; i++)
     {
       if (is_alkoxy (a_ref, nb[i]))
         r = true;
     }
   return r;
 }
 static boolean
 is_aryloxycarbonyl (a_view, a_ref)
+     int a_view, a_ref;
+{
+  int i;
+  boolean r = false;
+  neighbor_rec nb;
+  memset (nb, 0, sizeof (neighbor_rec));
+  if (!
+      (atom[a_view - 1].
+       heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
+    return false;
+  if (!(is_oxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3))
+    return false;
+  get_nextneighbors (nb, a_ref, a_view);
+  for (i = 0; i <= 1; i++)
+    {
+      if (is_aryloxy (a_ref, nb[i]))
+        r = true;
+    }
+  return r;
+}
+static boolean
+is_carbamoyl (a_view, a_ref)
      int a_view, a_ref;
 {
   int i;
   boolean r = false;
   neighbor_rec nb;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (!(is_oxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3))
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   for (i = 0; i <= 1; i++)
     {
-      if (is_aryloxy (a_ref, nb[i]))
+      if (!strcmp (atom[nb[i] - 1].atype, "N3 ") ||
+          !strcmp (atom[nb[i] - 1].atype, "NAM"))
         r = true;
     }
   return r;
+}
 static boolean
-is_carbamoyl (a_view, a_ref)
+is_alkoxythiocarbonyl (a_view, a_ref)
      int a_view, a_ref;
+{
   int i;
   boolean r = false;
   neighbor_rec nb;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
-  if (!(is_oxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3))
+  if (!(is_thioxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3))
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   for (i = 0; i <= 1; i++)
+    {
-      if (!strcmp (atom[nb[i] - 1].atype, "N3 ") ||
+      if (is_alkoxy (a_ref, nb[i]))
-          !strcmp (atom[nb[i] - 1].atype, "NAM"))
         r = true;
+    }
   return r;
 }
-static boolean
-is_alkoxythiocarbonyl (a_view, a_ref)
-     int a_view, a_ref;
-{
-  int i;
-  boolean r = false;
-  neighbor_rec nb;
-  memset (nb, 0, sizeof (neighbor_rec));
-  if (!
-      (atom[a_view - 1].
-       heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
-    return false;
-  if (!(is_thioxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3))
-    return false;
-  get_nextneighbors (nb, a_ref, a_view);
-  for (i = 0; i <= 1; i++)
-    {
-      if (is_alkoxy (a_ref, nb[i]))
-        r = true;
-    }
-  return r;
-}
 static boolean
 is_aryloxythiocarbonyl (a_view, a_ref)
      int a_view, a_ref;
+{
   int i;
   boolean r = false;
   neighbor_rec nb;
         r = true;
+    }
   return r;
+}
 static boolean
 is_thiocarbamoyl (a_view, a_ref)
      int a_view, a_ref;
 {
   int i;
   boolean r = false;
   neighbor_rec nb;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (!(is_thioxo_C (a_ref) && atom[a_ref - 1].neighbor_count == 3))
   get_nextneighbors (nb, a_ref, a_view);
   for (i = 0; i <= 1; i++)
+    {
       if (!strcmp (atom[nb[i] - 1].atype, "N3 ") ||
           !strcmp (atom[nb[i] - 1].atype, "NAM"))
         r = true;
     }
   return r;
 }
 static boolean
 is_alkanoyl (a_view, a_ref)
      int a_view, a_ref;
+{
   int i;
   boolean r = false;
+}
 static boolean
 is_acyl (a_view, a_ref)
      int a_view, a_ref;
 {
   boolean r = false;
   if (is_alkanoyl (a_view, a_ref) || is_aroyl (a_view, a_ref))
     r = true;
   return r;
+}
+}
 static boolean
 is_acylamino (a_view, a_ref)
      int a_view, a_ref;
 {
   boolean r = false;
   neighbor_rec nb;
   int acyl_count = 0;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].element, "N ")
       || atom[a_ref - 1].neighbor_count != 2)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   if (is_acyl (a_ref, nb[0]))
     acyl_count++;
   if (acyl_count == 1)
     r = true;
   return r;
+}
 static boolean
 is_subst_acylamino (a_view, a_ref)
      int a_view, a_ref;
+{
   /* may be substituted _or_ unsubstituted acylamino group! */
   int i;
   boolean r = false;
   neighbor_rec nb;
   int acyl_count = 0;
   int FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].element, "N ")
       || atom[a_ref - 1].neighbor_count < 2)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   FORLIM = atom[a_ref - 1].neighbor_count - 2;
+    {
       if (is_acyl_gen (a_ref, nb[i]))   /* v0.3j */
         acyl_count++;
+    }
   if (acyl_count > 0)
     r = true;
   return r;
+}
 static boolean
 is_hydrazino (a_view, a_ref)
      int a_view, a_ref;
+{
   int i;
   boolean r = false;
   neighbor_rec nb;
   int nr_count = 0;
   int FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
     return false;
   if (strcmp (atom[a_ref - 1].element, "N ")
       || atom[a_ref - 1].neighbor_count < 2)
     return false;
   get_nextneighbors (nb, a_ref, a_view);
   FORLIM = atom[a_ref - 1].neighbor_count - 2;
   for (i = 0; i <= FORLIM; i++)
     {                           /* fixed in v0.3c */
       if (is_amino (a_ref, nb[i]) || is_subst_amino (a_ref, nb[i]))
         nr_count++;
     }
   if (nr_count == 1)
     r = true;
   return r;
 }
 static boolean
 is_nitroso (a_view, a_ref)
      int a_view, a_ref;
+{
   /* new in v0.3j */
   boolean r = false;
+{
   int i;
   boolean r = false;
   neighbor_rec nb;
   int nr_count = 0;
   int a2, FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   if (!
       (atom[a_view - 1].
        heavy && (bond[get_bond (a_view, a_ref) - 1].btype == 'S')))
   if (((strcmp (atom[a_view - 1].atype, "C1 ") == 0) &
        (bond[get_bond (a_view, a_ref) - 1].btype == 'T')) &&
       !strcmp (atom[a_ref - 1].atype, "N1 ") &&
       atom[a_ref - 1].neighbor_count == 1)
     r = true;
   return r;
+}
 static boolean
   int FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   if (strcmp (atom[a_ref - 1].atype, "C1 ")
       || atom[a_ref - 1].neighbor_count <= 0)
     return false;
   get_neighbors (nb, a_ref);
   FORLIM = atom[a_ref - 1].neighbor_count;
   for (i = 0; i < FORLIM; i++)
+    {
       if (is_cyano (a_ref, nb[i]))
         r = true;
+    }
   return r;
+}
 static boolean
 is_nitrile (a_view, a_ref)
      int a_view, a_ref;
 {
   boolean r = false;
   neighbor_rec nb;
   str2 nb_el;
   if (!is_cyano (a_view, a_ref))
     return false;
   if (atom[a_view - 1].neighbor_count == 1
   if (!strcmp (nb_el, "C ")
       || !strcmp (nb_el, "H ") /*|| !strcmp (nb_el, "D ") */ )
     /* v0.3n: D */
     r = true;
   /* HCN is also a nitrile! */
   return r;
 }
 static boolean
 is_isonitrile (a_view, a_ref)
      int a_view, a_ref;
+{
   /* only recognized with CN triple bond! */
   if (((strcmp (atom[a_view - 1].atype, "C1 ") == 0) &
        (bond[get_bond (a_view, a_ref) - 1].btype == 'T')) &&
       !strcmp (atom[a_ref - 1].atype, "N1 ") &&
       atom[a_ref - 1].neighbor_count == 2
       && atom[a_view - 1].neighbor_count == 1)
     r = true;
   return r;
 }
 static boolean
 is_cyanate (a_view, a_ref)
      int a_view, a_ref;
+{
     return false;
   if (atom[a_view - 1].neighbor_count != 2)
     return false;
   get_nextneighbors (nb, a_view, a_ref);
   if (is_alkoxy (a_view, nb[0]) || is_aryloxy (a_view, nb[0]))
     r = true;
   return r;
 }
 static boolean
 is_thiocyanate (a_view, a_ref)
      int a_view, a_ref;
+{
           /* count single, double, triple, and aromatic bonds to all neighbor atoms */
           FORLIM1 = atom[i - 1].neighbor_count;
           for (j = 0; j < FORLIM1; j++)
+            {
               b_id = get_bond (i, nb[j]);
               if (b_id > 0)
                 {
                   if (bond[b_id - 1].btype == 'S')
                     single_count++;
                   if (bond[b_id - 1].btype == 'D')
                     double_count++;
                   if (bond[b_id - 1].btype == 'T')
                     triple_count++;
                   if (bond[b_id - 1].btype == 'A')
                     arom_count++;
+                }
               atom[i - 1].y);
       printf ("%f", atom[i - 1].z);
       printf ("  (%d heavy-atom neighbors, Hexp: %d Htot: %d)",
               atom[i - 1].neighbor_count, atom[i - 1].Hexp, atom[i - 1].Htot);
       if (atom[i - 1].formal_charge != 0)
-        printf ("  charge: %ld", atom[i - 1].formal_charge);
+        printf ("  charge: %d", atom[i - 1].formal_charge);
       putchar ('\n');
+    }
   FORLIM = n_bonds;
   for (i = 1; i <= FORLIM; i++)
+    {
       /*for j := 1 to max_ringsize do if ring^[i,j] > 0 then testring[j] := ring^[i,j]; */
       for (j = 0; j < ring_size; j++)   /* v0.3j */
         testring[j] = ring[i][j];
       /*ring_size := path_length(testring); */
       /*a_prev := testring[ring_size]; */
       for (j = 0; j < ring_size; j++)
+        {
           printf ("%d ", testring[j]);
           /*a_ref := testring[j]; */
           /*if (not bond^[get_bond(a_prev,a_ref)].arom) then aromatic := false; */
           /*a_prev := a_ref; */
   int i;
   neighbor_rec nb;
   str2 nb_el;
   int het_count = 0, oh_count = 0, or_count = 0, hal_count = 0, n_count = 0,
     c_count = 0;
   int FORLIM;
   if (strcmp (atom[a_ref - 1].element, "B "))
     return;
   memset (nb, 0, sizeof (neighbor_rec));
   get_neighbors (nb, a_ref);
   FORLIM = atom[a_ref - 1].neighbor_count;
+{
   int i;
   neighbor_rec nb;
   str2 nb_el;
   int o_count = 0, n_count = 0, s_count = 0;
-  int a_o, a_n, a_s, FORLIM;
+  int a_o = 0, a_n = 0, a_s = 0, FORLIM;
   memset (nb, 0, sizeof (neighbor_rec));
   get_neighbors (nb, a_view);
   FORLIM = atom[a_view - 1].neighbor_count;
   for (i = 0; i < FORLIM; i++)
     printf ("nitroso compound\n");
   if (fg[fg_nitro_compound - 1])
     printf ("nitro compound\n");
   if (fg[fg_nitrite - 1])
     printf ("nitrite\n");
   if (fg[fg_nitrate - 1])
     printf ("nitrate\n");
   /*  if fg[fg_sulfuric_acid_deriv]            then writeln('sulfuric acid derivative'); */
   if (fg[fg_sulfuric_acid - 1])
     printf ("sulfuric acid\n");
   if (fg[fg_sulfuric_acid_monoester - 1])
 static int
 find_ndl_ref_atom ()
+{
-  int Result, i;
+  int i;
   int score = -1, index = 0;
   int n_nb, n_hc, FORLIM;
   /* finds a characteristic atom in the needle molecule, */
   /* i.e., one with as many substituents as possible and */
   /* matchpath, regardless where the recursive search starts; */
   /* refined in v0.3f: exclude only alkene-C as reference atoms */
   /* added in v0.3o: needle atom must be "tagged" in order to be */
   /* selected (prevents unconnected fragments from being overlooked) */
   if (ndl_n_atoms == 0)
-    return Result;
+    return false;
   if (ez_search && ndl_n_heavyatoms > 2)
+    {
       FORLIM = ndl_n_atoms;
       for (i = 1; i <= FORLIM; i++)
         {                       /* ignore sp2-carbons if not aromatic */
   hst_nbc = atom[hst_a - 1].neighbor_count;
   hst_Htot = atom[hst_a - 1].Htot;
   /* v0.3o: formal charges must be the same */
   if (ndl_atom[ndl_a - 1].formal_charge != atom[hst_a - 1].formal_charge)
     return false;
   /* v0.3x: isotope nucleon numbers must be the same */
   if (ndl_atom[ndl_a - 1].nucleon_number != atom[hst_a - 1].nucleon_number)
     return false;
     res = false;
   if (ndl_btopo == btopo_exact_rc && hst_rc != ndl_rc)
     res = false;
+}
 /* p2c: checkmol.pas, line 9098:
  * Note: Turbo Pascal conditional compilation directive was ignored [218] */
   /*$IFDEF debug */
   /* if res = false then tstr := ' bond topology mismatch '+inttostr(ndl_rc)+'/'+inttostr(hst_rc); */
   /*$ENDIF */
 /* p2c: checkmol.pas, line 9102:
  * Note: Turbo Pascal conditional compilation directive was ignored [218] */
   /*$IFDEF debug */
   /*
      if res then debugoutput('bond types OK ('+inttostr(ndl_b)+':'+ndl_btype+na+'/'+inttostr(hst_b)+':'+hst_btype+ha+')') else
      debugoutput('bond types not OK ('+inttostr(ndl_b)+':'+ndl_btype+na+'/'+inttostr(hst_b)+':'+hst_btype+ha+tstr+')'); */
   /*$ENDIF */
   return res;
 }
 static boolean
 matrix_OK (m, ndl_dim, hst_dim)
 boolean (*m)[max_neighbors];
      int ndl_dim, hst_dim;
+{
   /* new, recursive version in v0.2i: can handle up to max_neighbors substituents */
               ndl_bond[i].stereo == bstereo_down)
+            {
               ba1 = ndl_bond[i].a1;
               ba2 = ndl_bond[i].a2;
               if (ba1 == ta1 && ndl_bond[i].stereo == bstereo_up)
                 {
                   up = true;
                   if (ba2 == ta2 || ba2 == ta3 || ba2 == ta4)
                     {
                       updown = true;
                       if (ba2 == ta2)
                         np1.z += 0.8;
                       if (ba2 == ta3)
                         np3.z += 0.8;
                       if (ba2 == ta4)
                         np4.z += 0.8;
+                    }
 static boolean
 is_matching (ndl_xmp, hst_xmp)
      int *ndl_xmp, *hst_xmp;
+{
-  boolean Result;
   int i, j, k, l, m, ndl_n_nb, n_nb, ndl_a, hst_a;
   int ndl_b = 0, hst_b = 0, prev_ndl_a = 0, prev_hst_a = 0;
   int next_ndl_a, next_hst_a;
   neighbor_rec ndl_nb, hst_nb;
   matchmatrix mm;
                       if (opt_fp && fpformat == fpf_decimal
                           && fpindex == fp_blocksize)
+                        {
                           if (fp_exactblock)
                             fpdecimal++;
-                          printf ("%ll\n", fpdecimal);
+                          printf ("%lld\n", fpdecimal);
                           fpindex = 0;
                           fpdecimal = 0;
                           fp_exactblock = false;
+                        }
                       zap_molecule ();
       /* if filetype <> 'unknown' */
       if (opt_fp && fpformat == fpf_decimal && fpindex > 0)
+        {
           if (fp_exactblock)
             fpdecimal++;
-          printf ("%ll\n", fpdecimal);
+          printf ("%lld\n", fpdecimal);
+        }
       zap_needle ();
       if (rfile_is_open)
         {                       /* new in v0.2g */
           if (rfile != NULL)

Subversion Repositories wimsdev

(root)/trunk/wims/src/Misc/checkmol/checkmolc.c – Rev 6785 → 6786