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#include <clipper/clipper.h>
#include <iostream>
using namespace clipper;
int main()
{
int sg_num,i,n,h,k,l;
HKL equ;
std::cout << "Enter spacegroup: ";
std::cin >> sg_num;
Spacegroup mysym=Spacegroup(Spgr_descr(sg_num));
Spacegroup mycp1(mysym);
mysym.debug();
//mycp1.debug();
//mycp2->debug();
for (h=-2;h<=2;h++)
for (k=-2;k<=2;k++)
for (l=-2;l<=2;l++) {
HKL rfl(h,k,l);
if (mysym.recip_asu(rfl)) {
// if reflection is in ASU, check no mates are unless they
// map to the reflection itself
for (i=0;i<mysym.num_symops();i++) {
equ=rfl.transform(mysym.symop(i));
if (equ!=rfl && mysym.recip_asu(equ))
std::cout << "Dup (" << h << " " << k << " " << l << ") " << i << "\n";
}
for (i=0;i<mysym.num_symops();i++) {
equ=-rfl.transform(mysym.symop(i));
if (equ!=rfl && mysym.recip_asu(equ))
std::cout << "Dup (" << h << " " << k << " " << l << ") " << i << "\n";
}
} else {
// if reflection is outside ASU, check at least one mate is inside
n=0;
for (i=0;i<mysym.num_symops();i++)
if (mysym.recip_asu( rfl.transform(mysym.symop(i)))) n++;
for (i=0;i<mysym.num_symops();i++)
if (mysym.recip_asu(-rfl.transform(mysym.symop(i)))) n++;
if (n==0) std::cout << "Abs (" << h << " " << k << " " << l << ") " << i << "\n";
}
}
HKL rfl(0,0,0);
if (!mysym.recip_asu(rfl)) std::cout << "Error (0,0,0)\n";
for (i=0;i<9;i++) std::cout << "1 0 " << i << " " <<
Util::rad2d(HKL_class(mysym, HKL(1,0,i)).allowed()) << "\n";
// test map stuff
Grid_sampling c(8,8,8);
//Grid_sampling c(16,16,16);
std::cout << mysym.descr().symbol_hm() << "\n";
std::cout << mysym.asu_min().u() << " " << mysym.asu_min().v() << " " << mysym.asu_min().w() << "\n";
std::cout << mysym.asu_max().u() << " " << mysym.asu_max().v() << " " << mysym.asu_max().w() << "\n";
Xmap<float> mymap( Spacegroup(mysym.descr()), Cell(Cell_descr(30.,40.,50.,90.,90.,90.)), c );
Xmap<float> mymap2( mymap );
h=k=0;
for ( int u = 0; u < c.nu(); u++ ) {
std::cout << u << "\n";
for ( int v = 0; v < c.nv(); v++ ) {
std::cout.width(3); std::cout << v << " ";
for ( int w = 0; w < c.nw(); w++ ) {
if (mymap.index_of( mymap.to_map_unit( Coord_grid(u,v,w) ) ) != -1) {
h += mysym.num_symops() / mymap.multiplicity( Coord_grid(u,v,w) );
k++;
std::cout << mymap.multiplicity( Coord_grid(u,v,w) );
} else {
std::cout << "0";
}
}
std::cout << "\n";
}
}
std::cout << c.size() << " " << h << " " << k << " " << mysym.num_symops() << "\n";
for ( Xmap<float>::Map_reference_index it = mymap.first(); !it.last(); it.next() ) {
Coord_grid g = it.coord().unit(c);
mymap2[it] = g.w()+10*(g.v()+10*g.u());
}
std::cout << "N " << h << "\n";
Coord_grid x;
for ( x.u() = 0; x.u() < c.nu(); x.u()++ ) {
std::cout << x.u() << "\n";
for ( x.v() = 0; x.v() < c.nv(); x.v()++ ) {
std::cout.width(3); std::cout << x.v() << " ";
for ( x.w() = 0; x.w() < c.nw(); x.w()++ ) {
std::cout.width(4); std::cout << mymap2.get_data( x );
}
std::cout << "\n";
}
}
/*
for (i = 1; i < mysym.num_symops(); i++) {
Matrix_symop_grid isymop( mysym.symop(i), Grid_sampling(48,48,48) );
Coord_grid rot = isymop.inv_sym_coord(isymop.sym_coord(Coord_grid(3,5,7)));
if (rot.u() != 3 || rot.v() != 5 || rot.w() != 7) std::cout << "Mat inv error";
}
*/
//c = Grid_sampling(24,32,40);
c = Grid_sampling(24,24,24);
Xmap<float> base( mysym, Cell(Cell_descr(30.,40.,50.,90.,90.,90.)), c );
Xmap<float> test( mymap );
Spacegroup p1(Spgr_descr("P1"));
Xmap<float> test2( p1, Cell(Cell_descr(30.,40.,50.,90.,90.,90.)), c );
for (i = 0; i<3; i++) {
for (Xmap<float>::Map_reference_coord it( mymap ); !it.last(); it.next())
base[it] = it.index();
// now test boundary checks
Xmap<float>::Map_reference_coord jt( mymap );
// for (Xmap<float>::iterator it = test.first(); !it.last(); it.next()) {
// jt.set_coord( it.coord() );
for (Xmap<float>::Map_reference_coord it( mymap ); !it.last(); it.next()) {
jt = it;
jt.next_u().next_v().next_w();
test[it] = base[it] + base[jt];
}
for (Xmap<float>::Map_reference_coord it( mymap ); !it.last(); it.next()) {
jt = it;
jt.next_u().next_v().next_w();
test[it] -= base[jt];
if (fabs(test[it]-base[it]) > 0.0001) std::cout << "Err "+it.coord().format()+"\n";
}
Xmap<float>::Map_reference_coord kt( test2 );
for (Xmap<float>::Map_reference_coord it( test2 ); !it.last(); it.next()) {
kt = it;
kt.next_u();
float r;
r = base.get_data(it.coord());
test2[kt] = r;
}
for (Xmap<float>::Map_reference_coord it( mymap ); !it.last(); it.next()) {
kt = it;
kt.next_v().next_w();
test[it] -= test2[kt];
if (fabs(test[it]-base[it]) > 0.0001) std::cout << "Err "+it.coord().format()+"\n";
}
}
// cache test
for (Xmap<float>::Map_reference_index iy=base.first(); !iy.last(); iy.next())
base[iy] = iy.index();
Xmap_base::Map_reference_coord ix( base );
for ( i = 0; i < 1000000; i++ )
ix.next_u();
}
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