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

   char *trimstr;
+{
   while (*trimstr != '\0' && (trimstr[0] == ' ' || trimstr[0] == TAB))
     strdelete (trimstr, 1, 1);
+}
-static int left_int (trimstr)
+/* left_int fixed by D. Bernardi (2020-02-01) */
-  char *trimstr;
+static int left_int (char *trimstr)
+{
-  char numstr[256];
-  char auxstr[256];
+  char *s = trimstr;
-  int auxint = 0;
+  int r = 0;
-  char STR1[256];
+  int sg = 1;
-  strcpy (numstr, "-+0123456789");
-  *auxstr = '\0';
-  while (*trimstr != '\0' && (trimstr[0] == ' ' || trimstr[0] == TAB))
+  while (*s == ' ' || *s == '\t' || *s == '+' || *s == '-')
-    strdelete (trimstr, 1, 1);
+    {if (*s == '-') sg = -sg; s++;}
-  while ((*trimstr != '\0') &&
+  while (*s >= '0' && *s <= '9')
-    (strpos2 (numstr, (sprintf (STR1, "%c", trimstr[0]), STR1), 1) > 0)){
-    sprintf (auxstr + strlen (auxstr), "%c", trimstr[0]);
+    r = 10*r + *s++ - '0';
-    strdelete (trimstr, 1, 1);
+  while ((*trimstr++ = *s++)); /* gag! */
-  }
-  return auxint;
+  return sg * r;
+}
 static int path_pos (int id, int *a_path)
+{
   int i = 0;
+  }
+}
 #if 0
 static void set_atom_tags ()
 {
   int i, FORLIM;
   if (n_atoms > 0){
     FORLIM = n_atoms;
     for (i = 0; i < FORLIM; i++)
      ndl_atom[i].tag = true;
+  }
+}
 static int count_tagged_ndl_heavyatoms ()
 {
   int i;
   int n = 0;
   if (ndl_n_atoms < 1)
     return n;
   for (i = 0; i < ndl_n_atoms; i++){
     if (ndl_atom[i].heavy && ndl_atom[i].tag)
     n++;
+  }
   return n;
 }
 /*============================= geometry functions ========================== */
 static double dist3d (p1, p2)
      p_3d p1, p2;
   TEMP = p1.x - p2.x;
   TEMP1 = p1.y - p2.y;
   TEMP2 = p1.z - p2.z;
   res = sqrt (TEMP * TEMP + TEMP1 * TEMP1 + TEMP2 * TEMP2);
   return res;
 }
 /*
 function is_cis(p1,p2,p3,p4:p_3d):boolean;  (* new in v0.3d
 var                         (* just a simple, distance-based estimation
   total_dist  : double;     (* instead of calculating the dihedral angle
   direct_dist : double;
 static p_3d subtract_3d (p1, p2)
      p_3d p1, p2;
+{
   p_3d p;
   p.x = p1.x - p2.x;
   p.y = p1.y - p2.y;
   p.z = p1.z - p2.z;
   return p;
 }
 static p_3d add_3d (p1, p2)
      p_3d p1, p2;
 {
   p_3d p;
   p.x = p1.x + p2.x;
   p.y = p1.y + p2.y;
   p.z = p1.z + p2.z;
   return p;
 }
 #if 0
 static void vec2origin (p1, p2)
      p_3d *p1, *p2;
+{
   p_3d p;
   p = subtract_3d (*p2, *p1);
   *p2 = p;
   p1->x = 0.0;
   p1->y = 0.0;
   p1->z = 0.0;
+}
 #endif
 static double scalar_prod (p1, p2, p3)
      p_3d p1, p2, p3;
+{
   p_3d p;
   double res;
   p = subtract_3d (p2, p1);
               (strcmp (strsub (STR6, rline, 20, 5), "BONDS") == 0) &&
               (strcmp (strsub (STR7, rline, 33, 7), "CHARGES") == 0))
             strcpy (auxstr, "alchemy");
     if ((i == li + 3) && (strcmp (strsub (STR1, rline, 35, 5), "V2000") == 0))
             /* and (copy(rline,31,3)='999') */
             mdl1 = true;
     if ((i == li + 1) && (strcmp (strsub (STR1, rline, 3, 6), "-ISIS-") == 0))
             mdl1 = true;
     if ((i == li + 1) && (strcmp (strsub (STR1, rline, 3, 8), "WLViewer") == 0))
             mdl1 = true;
     if ((i == li + 1) && (strcmp (strsub (STR1, rline, 3, 8), "CheckMol") == 0))
   tmp_n_rings = 0;
+}
 #endif
 static boolean is_heavyatom (id)
      int id;
 {
   str2 el;
   strcpy (el, atom[id - 1].element);
   if (!strcmp (el, "DU") || !strcmp (el, "LP"))
     return false;
   /*if (progmode == pmCheckMol && !strcmp (el, "H ")
      && atom[id - 1].nucleon_number < 2)
      return false;               0.3x  */
      int ba;
+{
   /* new in v0.3f */
   boolean res = false;
   int i, ba2, FORLIM;
   if (ndl_n_atoms <= 0 || ndl_n_bonds <= 0)
     return false;
   FORLIM = ndl_n_bonds;
   for (i = 0; i < FORLIM; i++) {
     if (ndl_bond[i].a1 == ba || ndl_bond[i].a2 == ba) {
   if (!strcmp (a_el, "AT"))
     res = 1;
   if (!strcmp (a_el, "B "))
     res = 3;
   if (!strcmp (a_el, "LI"))
     res = 1;
   if (!strcmp (a_el, "NA"))
     res = 1;
   if (!strcmp (a_el, "K "))
     res = 1;
   if (!strcmp (a_el, "CA"))
     strcpy (rline, molbuf[ri - 1]);
     strsub (a1str, rline, 9, 3);
     strsub (a2str, rline, 15, 3);
     (void)sscanf(a1str, "%d", &a1val);
     (void)sscanf(a2str, "%d", &a2val);
     WITH1 = &bond[n];
     WITH1->a1 = a1val;
     WITH1->a2 = a2val;
     WITH1->btype = rline[19];
     WITH1->ring_count = 0;
     WITH1->arom = false;
     WITH1->topo = btopo_any;
     * Note: Turbo Pascal conditional compilation directive was ignored [218] */
   /*$IFDEF debug */
   /*if (n_chrg == 0)
      debugoutput ("strange... M  CHG present, but no charges found"); */
   /*$ENDIF */
+  left_int (chgstring); /* delete the first one, that is the number of atoms */
   while (*chgstring != '\0') {
     a_id = left_int (chgstring);
     a_chg = left_int (chgstring);
     if (a_id != 0 && a_chg != 0)
-          atom[a_id - 1].formal_charge = a_chg;
+            atom[a_id - 1].formal_charge = a_chg;
-      //printf ("CHG %i %i\n", a_id, a_chg);
+          //printf ("CHG %i %i\n", a_id, a_chg);
+  }
+}
 static void read_isotopes (char *isotopestring_)
+{
   strcpy (isotopestring, isotopestring_);
   if (strpos2 (isotopestring, "M  ISO", 1) <= 0)
     return;
   strdelete (isotopestring, 1, 6);
   left_trim (isotopestring);
-  /*n_isotopes = left_int (isotopestring);*/
+  left_int (isotopestring);
-  /* this assignment must be kept also in non-debug mode! */
-  /* p2c: checkmol.pas, line 2077:
-  * Note: Turbo Pascal conditional compilation directive was ignored [218] */
-  /*$IFDEF debug */
-  /*if (n_chrg == 0)
-     debugoutput ("strange... M  CHG present, but no charges found"); */
-  /*$ENDIF */
   while (*isotopestring != '\0') {
     a_id = left_int (isotopestring);
     a_nucleon_number = left_int (isotopestring);
     if (a_id != 0 && a_nucleon_number != 0) {
             atom[a_id - 1].nucleon_number = a_nucleon_number;
               atom[a_id - 1].heavy = true;
               n_heavyatoms++;
               strcpy (atom[a_id - 1].atype, "DU ");
+            }
+          }
-      //printf ("ISO %i %i\n", a_id, a_nucleon_number);
+    //printf ("ISO %i, %i\n", a_id, a_nucleon_number);
+  }
+}
 static void read_radicals (radstring_)
      char *radstring_;
   strcpy (radstring, radstring_);
   if (strpos2 (radstring, "M  RAD", 1) <= 0)
     return;
   strdelete (radstring, 1, 6);
   left_trim (radstring);
-  (void)left_int (radstring);
+  left_int (radstring);
   /* this assignment must be kept also in non-debug mode! */
   /* p2c: checkmol.pas, line 2077:
     * Note: Turbo Pascal conditional compilation directive was ignored [218] */
   /*$IFDEF debug */
   /*if (n_chrg == 0)

Subversion Repositories wimsdev

(root)/trunk/wims/src/Misc/checkmol/checkmolc.c – Rev 14249 → 14626