State *
Grammar::getNextState( void )
{
Config *bp;
State *state;
myCurConfigList.sortBasis();
bp = myCurConfigList.getBasis();
state = StateTable::get()->find( bp );
if ( state )
{
Config *sbp, *tbp;
for ( sbp = state->getBasis(), tbp = bp; sbp && tbp;
sbp = sbp->getNextBasis(), tbp = tbp->getNextBasis() )
{
sbp->mergePropLinks( tbp );
}
myCurConfigList.deleteConfigs();
}
else
{
myCurConfigList.computeClosure();
myCurConfigList.sort();
state = new State( bp, myCurConfigList.getConfig() );
myCurConfigList.resetPointers();
StateTable::get()->add( state );
// Cause things to recurse around (if necessary)
buildShifts( state );
}
return state;
}
void Pbc::setBox(const Tensor&b){
box=b;
// detect type:
const double epsilon=1e-28;
type=unset;
double det=box.determinant();
if(det*det<epsilon) return;
bool cxy=false;
bool cxz=false;
bool cyz=false;
if(box(0,1)*box(0,1)<epsilon && box(1,0)*box(1,0)<epsilon) cxy=true;
if(box(0,2)*box(0,2)<epsilon && box(2,0)*box(2,0)<epsilon) cxz=true;
if(box(1,2)*box(1,2)<epsilon && box(2,1)*box(2,1)<epsilon) cyz=true;
invBox=box.inverse();
if(cxy && cxz && cyz) type=orthorombic;
else type=generic;
if(type==orthorombic){
reduced=box;
invReduced=inverse(reduced);
for(unsigned i=0;i<3;i++){
diag[i]=box[i][i];
hdiag[i]=0.5*box[i][i];
mdiag[i]=-0.5*box[i][i];
}
} else {
reduced=box;
LatticeReduction::reduce(reduced);
invReduced=inverse(reduced);
buildShifts(shifts);
}
}
