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Fixed an incommensurate problem

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No duplicate reflections are created with propagation vectors containing .5
This commit is contained in:
koennecke
2014-08-27 16:26:44 +02:00
parent 8f704ebab9
commit c3fe7555db
3 changed files with 47 additions and 16 deletions
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25
fourmess.c
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@ -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;
}