void AsymmetricUnit::SetSpaceGroup(const SpaceGroup &spg)
{
VFN_DEBUG_MESSAGE("AsymmetricUnit::SetSpaceGroup(SpGroup)",5)
tmp_C_Numeric_locale tmploc;
# if 0
TAU_PROFILE("(AsymmetricUnit::SetSpaceGroup)","void (SpaceGroup)",TAU_DEFAULT);
mXmin=0.;
mYmin=0.;
mZmin=0.;
mXmax=1.;
mYmax=1.;
mZmax=1.;
if(1==spg.GetSpaceGroupNumber()) return;//no need to search an asymmetric unit
// Test points=reular grid of points inside the unit cell
// All points must be or have at least a symmetric in the asymmetric unit
const long nbPoints=13;
CrystMatrix_REAL testPoints(nbPoints*nbPoints*nbPoints,3);
{
long l=0;
for(long i=0;i<nbPoints;i++)
for(long j=0;j<nbPoints;j++)
for(long k=0;k<nbPoints;k++)
{
testPoints(l ,0)=i/(REAL)nbPoints;
testPoints(l ,1)=j/(REAL)nbPoints;
testPoints(l++,2)=k/(REAL)nbPoints;
}
}
testPoints += 0.01;
CrystVector_REAL vert(8);//vertices limits
vert(0)=1/8.; vert(1)=1/6.; vert(2)=1/4.; vert(3)=1/3.;
vert(4)=1/2.; vert(5)=2/3.; vert(6)=3/4.; vert(7)=1.;
const int NbStep=vert.numElements();
CrystMatrix_REAL coords;
double junk;
REAL minVolume=1.;
bool allPtsInAsym,tmp;
for(long nx=0;nx<NbStep;nx++)
for(long ny=0;ny<NbStep;ny++)
for(long nz=0;nz<NbStep;nz++)
{
if(minVolume<(vert(nx)*vert(ny)*vert(nz)-.0001)) break;
allPtsInAsym=true;
for(int i=0;i<testPoints.rows();i++)
{
coords=spg.GetAllSymmetrics(testPoints(i,0),testPoints(i,1),testPoints(i,2));
for(long j=0;j<coords.numElements();j++) coords(j)=modf(coords(j)+10.,&junk) ;
tmp=false;
for(long j=0;j<coords.rows();j++)
{//Test if at least one of the symmetrics is in the parallelepiped
if( (coords(j,0) < vert(nx))
&&(coords(j,1) < vert(ny))
&&(coords(j,2) < vert(nz)))
{
//cout << modf(coords(j,0)+10.,junk) << " "
// << modf(coords(j,1)+10.,junk) << " "
// << modf(coords(j,2)+10.,junk) << endl;
tmp=true;
break;
}
}
if(false==tmp)
{
//cout << " Rejected:"<<vert(nx)<<" "<<vert(ny)<<" "<<vert(nz)<<" "<<i<<endl;
//cout << coords <<endl;
allPtsInAsym=false;
break;
}
}
if( (true==allPtsInAsym))
{
mXmax=vert(nx);
mYmax=vert(ny);
mZmax=vert(nz);
VFN_DEBUG_MESSAGE("->ACCEPTED:" << mXmax <<" "<< mYmax <<" "<< mZmax <<endl,2)
//cout << "->ACCEPTED:" << mXmax <<" "<< mYmax <<" "<< mZmax <<endl;
minVolume=vert(nx)*vert(ny)*vert(nz);
break;//no need to grow any more along z
}
}
cout<<"->Finished Generating (pseudo) Asymmetric Unit, with:"<<endl
<<" 0 <= x <= "<< mXmax<<endl
<<" 0 <= y <= "<< mYmax<<endl
<<" 0 <= z <= "<< mZmax<<endl<<endl;
#else
const cctbx::sgtbx::brick b(spg.GetCCTbxSpg().type());
#ifdef __DEBUG__
cout<<"->>Parallelepipedic Asymmetric Unit, from cctbx::sgtbx::brick:"<<endl
<<b.as_string()<<endl;
#endif
mXmin=boost::rational_cast<REAL,int>(b(0,0).value());
mYmin=boost::rational_cast<REAL,int>(b(1,0).value());
mZmin=boost::rational_cast<REAL,int>(b(2,0).value());
mXmax=boost::rational_cast<REAL,int>(b(0,1).value());
mYmax=boost::rational_cast<REAL,int>(b(1,1).value());
mZmax=boost::rational_cast<REAL,int>(b(2,1).value());
#endif
}
