Fixed an incommensurate problem

No duplicate reflections are created with propagation vectors containing .5
This commit is contained in:
2014-08-27 16:26:44 +02:00
parent 8f704ebab9
commit c3fe7555db
3 changed files with 47 additions and 16 deletions

View File

@ -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;