Fixed an incommensurate problem

No duplicate reflections are created with propagation vectors containing .5

fourmess.c

@@ -753,11 +753,11 @@ static int GenInconsumerate(pSICSOBJ self, SConnection * pCon,
 {
   double hkl[3], qvec[3];
   pFourMess priv = self->pPrivate;
-  int i, j;
+  int i, j, iGen = 0, startCount;
 
   if (nPar < 3) {
     SCWrite(pCon,
-            "ERROR: need q displacement vector with three compononts",
+            "ERROR: need q displacement vector with three components",
             eError);
     return 0;
   }
@@ -765,31 +765,32 @@ static int GenInconsumerate(pSICSOBJ self, SConnection * pCon,
   qvec[1] = par[1]->value.v.doubleValue;
   qvec[2] = par[2]->value.v.doubleValue;
 
-  for (i = 0; i < priv->masterCount; i++) {
+  startCount = priv->masterCount;
+  for (i = 0; i < startCount; i++) {
     GetRefIndex(priv->messList, i, hkl);
-    if(ABS(hkl[0])+ABS(hkl[1])+ABS(hkl[2]) < .3){
-      /* 
-       * Stop generation for 0,0,0,
-       */
-      continue;
-    }
     for (j = 0; j < 3; j++) {
       hkl[j] += qvec[j];
     }
     AddRefIdx(priv->messList, hkl);
+    iGen++;
     GetRefIndex(priv->messList, i, hkl);
     for (j = 0; j < 3; j++) {
       hkl[j] -= qvec[j];
     }
-    AddRefIdx(priv->messList, hkl);
+    if(FindHKL(priv->messList, hkl[0], hkl[1], hkl[2]) == NULL){
+      AddRefIdx(priv->messList, hkl);
+      iGen++;
+    }
     if(SCGetInterrupt(pCon) != eContinue){
     	SCWrite(pCon,"ERROR: generating incommensurate reflections aborted", eError);
     	return 0;
     }
+    if( (i % 50) == 0 ){
+      SCPrintf(pCon,eLog, "%d of %d input reflections processed", i, startCount);
+    }
   }
   SCPrintf(pCon, eValue,
-           "%d additional inconsumerate reflections generated",
-           priv->masterCount*2);
+           "%d additional inconsumerate reflections generated", iGen);
   return 1;
 }
 

reflist.c

@@ -25,6 +25,8 @@ static char undef[] = "Undefined";
 #define IDXFMT " %8.4f"
 #define ANGFMT " %8.2f"
 
+#define ABS(x) (x < 0 ? -(x) : (x))
+
 int CountTblCmd(pSICSOBJ self, SConnection *pCon, pHdb commandNode,
 		pHdb par[], int nPar); /* from hdbtable.c */
 
@@ -369,6 +371,32 @@ static int ShowCmd(pSICSOBJ self, SConnection * pCon, pHdb commandNode,
   return 1;
 }
 /*-----------------------------------------------------------------------*/
+const char *FindHKL(pSICSOBJ self, double h, double k, double l)
+{
+  pHdb node, idx;
+
+  node = GetHipadabaNode(self->objectNode, "data");
+  node = node->child;
+  while(node != NULL){
+    idx = node->child;
+    if(ABS(idx->value.v.doubleValue-h) > .1){
+      node = node->next;
+      continue;
+    }
+    idx = idx->next;
+    if(ABS(idx->value.v.doubleValue-k) > .1){
+      node = node->next;
+      continue;
+    }
+    idx = idx->next;
+    if(ABS(idx->value.v.doubleValue-l) < .1){
+      return node->name;
+    }
+    node = node->next;
+  }
+  return NULL;
+}
+/*-----------------------------------------------------------------------*/
 static int NamesCmd(pSICSOBJ self, SConnection * pCon, pHdb commandNode,
                     pHdb par[], int nPar)
 {
@@ -687,10 +715,10 @@ int GetRefIndexID(pSICSOBJ refl, char *id, double hkl[])
   snprintf(path, 132, "data/%s", id);
   node = GetHipadabaNode(refl->objectNode, path);
   if (node != NULL) {
-	child = node->child;
-	for(i = 0; i < 3; i++, child = child->next){
-		hkl[i] = child->value.v.doubleValue;
-	}
+    child = node->child;
+    for(i = 0; i < 3; i++, child = child->next){
+      hkl[i] = child->value.v.doubleValue;
+    }
     return 1;
   } else {
     return 0;

reflist.h

@@ -57,4 +57,6 @@ int GetRefFlag(pSICSOBJ refl, int idx);
 
 char *GetRefName(pSICSOBJ refl, int idx);
 
+const char *FindHKL(pSICSOBJ self, double h, double k, double l);
+
 #endif                          /*REFLIST_H_ */