void reduceMoleculeToItsBasisSetOfAtoms(MolSymMolecule* mol, gint sym, gint nax)
{
/*
printf("sym symh = %d\n", sym & SYM_H);
printf("sym symv = %d\n", sym & SYM_V);
printf("sym symd = %d\n", sym & SYM_D);
printf("sym symi = %d\n", sym & SYM_I);
printf("sym syms = %d\n", sym & SYM_S);
printf("sym symDD = %d\n", sym & SYM_DD);
printf("sym symT = %d\n", sym & SYM_T);
printf("sym symO = %d\n", sym & SYM_O);
printf("sym symIC = %d\n", sym & SYM_IC);
printf("sym symR = %d\n", sym & SYM_R);
printf("sym symU = %d\n", sym & SYM_U);
printf("nax = %d\n", nax);
*/
/* cannot deal with high symmetries */
if (sym & SYM_R) return;
if (sym & SYM_O)
{
reduceForOctaedralSymmetry(mol,sym);
setEpsToZero(mol);
return;
}
if (sym & SYM_T)
{
reduceForTetraedalSymmetry(mol,sym);
setEpsToZero(mol);
return;
}
if (sym & SYM_IC)
{
reduceForIcosaedralSymmetry(mol,sym);
setEpsToZero(mol);
return;
}
if (sym & SYM_H) removeHalfSpace(mol,XY_PLANE);
else if (sym & SYM_I) removeHalfSpace(mol,POINT_INV);
if (nax > 1)
{
removeByRotation(mol,nax,sym);
if (sym & SYM_D) removeHalfSpace(mol,ROT2X);
if (sym & SYM_S) removeHalfSpace(mol,XY_PLANE);
}
setEpsToZero(mol);
}
void Bucket::removeEgg(const char * name)
{
for (size_t i = 0; i < this->elementsCount; i++)
{
if (strcmp(this->container[i].getName(), name) == 0)
{
//Shift left all remaining elements
for (size_t j = i + 1; j < this->elementsCount; j++)
{
this->container[j - 1] = this->container[j];
}
this->elementsCount--;
if (this->elementsCount * 2 < this->containerSize)
removeHalfSpace(this->container);
return;
}
}
}