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#include <clipper/clipper.h>
#include <clipper/clipper-contrib.h>
#include <iostream>
using namespace clipper;
int main()
{
const char* hallsymbols[] = {
// the 530 tabulated settings
"P 1",
"P 2yb",
"P 2 2b",
"C 2c -2",
"F -2 -2",
"-P 2ab 2ac",
"P 4c",
"P 31",
"-R 3",
"-P 3 2\"",
"P 64",
"I 2 2 3",
"-F 4vw 2vw 3",
};
// test fft in each spacegroup
Cell cellc( Cell_descr( 37, 37, 37 ) );
Cell cellha( Cell_descr( 37, 37, 37, 120, 90, 90 ) );
Cell cellhb( Cell_descr( 37, 37, 37, 90, 120, 90 ) );
Cell cellhc( Cell_descr( 37, 37, 37, 90, 90, 120 ) );
Cell cellha1( Cell_descr( 37, 37, 37, 60, 90, 90 ) );
Cell cellhb1( Cell_descr( 37, 37, 37, 90, 60, 90 ) );
Cell cellhc1( Cell_descr( 37, 37, 37, 90, 90, 60 ) );
Cell cell;
for ( int s = 0; s < sizeof(hallsymbols)/sizeof(hallsymbols[0]); s++ ) {
// get spacegroup
String symbol = hallsymbols[s];
Spacegroup s1( Spgr_descr( symbol, Spgr_descr::Hall ) );
// identify trigonal/hexagonal groups
cell = cellc;
for ( int sym = 1; sym < s1.num_symops(); sym++ ) {
if ( ( s1.symop(sym).rot()(1,1) * s1.symop(sym).rot()(1,2) == -1 ) ||
( s1.symop(sym).rot()(2,1) * s1.symop(sym).rot()(2,2) == -1 ) )
cell = cellha;
if ( ( s1.symop(sym).rot()(0,0) * s1.symop(sym).rot()(0,2) == -1 ) ||
( s1.symop(sym).rot()(2,0) * s1.symop(sym).rot()(2,2) == -1 ) )
cell = cellhb;
if ( ( s1.symop(sym).rot()(0,0) * s1.symop(sym).rot()(0,1) == -1 ) ||
( s1.symop(sym).rot()(1,0) * s1.symop(sym).rot()(1,1) == -1 ) )
cell = cellhc;
if ( ( s1.symop(sym).rot()(1,1) * s1.symop(sym).rot()(1,2) == 1 ) ||
( s1.symop(sym).rot()(2,1) * s1.symop(sym).rot()(2,2) == 1 ) )
cell = cellha1;
if ( ( s1.symop(sym).rot()(0,0) * s1.symop(sym).rot()(0,2) == 1 ) ||
( s1.symop(sym).rot()(2,0) * s1.symop(sym).rot()(2,2) == 1 ) )
cell = cellhb1;
if ( ( s1.symop(sym).rot()(0,0) * s1.symop(sym).rot()(0,1) == 1 ) ||
( s1.symop(sym).rot()(1,0) * s1.symop(sym).rot()(1,1) == 1 ) )
cell = cellhc1;
}
// build model
Atom_list atoms;
Atom atom = Atom::null();
atom.occupancy() = 1.0;
atom.u_iso() = 0.5;
atom.element() = "C";
atom.coord_orth() = Coord_orth( 12, 8, 5 );
atoms.push_back( atom );
atom.element() = "N";
atom.coord_orth() = Coord_orth( 11, 6, 4 );
atoms.push_back( atom );
atom.element() = "O";
atom.coord_orth() = Coord_orth( 13, 5, 4 );
atoms.push_back( atom );
// calc structure factors by slow fft
HKL_info hkl_info( s1, cell, Resolution( 3.0 ), true );
HKL_data<data32::F_phi> f_phi1( hkl_info );
HKL_data<data32::F_phi> f_phi2( hkl_info );
SFcalc_iso_sum<float>( f_phi1, atoms );
SFcalc_iso_fft<float>( f_phi2, atoms );
Grid_sampling grid( s1, cell, Resolution( 3.0 ) );
Xmap<float> xmap( s1, cell, grid );
FFTmap fftmap( s1, cell, grid );
xmap.fft_from( f_phi2, Xmap_base::Normal );
xmap.fft_to( f_phi2, Xmap_base::Sparse );
fftmap.fft_rfl_to_map( f_phi2, xmap );
xmap.fft_to( f_phi2, Xmap_base::Normal );
xmap.fft_from( f_phi2, Xmap_base::Sparse );
fftmap.fft_map_to_rfl( xmap, f_phi2 );
int nerr = 0;
for (int h=-2; h<=2; h++)
for (int k=-2; k<=2; k++)
for (int l=-2; l<=2; l++) {
HKL rfl(h,k,l);
if ( !HKL_class( s1, rfl ).sys_abs() )
if ( std::abs( std::complex<float>(fftmap.get_recip_data(rfl) ) -
std::complex<float>(f_phi2[rfl]) ) > 1.0e-3 ) {
nerr++;
std::cout << rfl.format() <<
"\t: " << fftmap.get_recip_data(rfl).f() <<
"\t" << fftmap.get_recip_data(rfl).phi() <<
"\t: " << f_phi2[rfl].f() <<
"\t" << f_phi2[rfl].phi() <<
"\t" << f_phi2[rfl].missing() << ":" << HKL_class( s1, rfl ).sys_abs() << "\n";
}
if ( HKL_class( s1, rfl ).sys_abs() != f_phi2[rfl].missing() ) {
nerr++;
int sym; bool friedel;
int ih = hkl_info.index_of( hkl_info.find_sym( rfl, sym, friedel) );
std::cout << rfl.format() << ih << " " << sym << " " << friedel <<
"\t" << hkl_info.hkl_of( ih ).format() <<
"\t" << f_phi2[rfl].missing() <<
":" << HKL_class( s1, rfl ).sys_abs() << "\n";
}
}
HKL_info::HKL_reference_index ih;
float tol = 0.002 * f_phi1[ HKL( 0, 0, 0 ) ].f();
for ( ih = hkl_info.first(); !ih.last(); ih.next() )
if ( std::abs( std::complex<float>(f_phi1[ih]) -
std::complex<float>(f_phi2[ih]) ) > tol ) {
nerr++;
std::cout << ih.hkl().format() <<
"\t: " << f_phi1[ih].f() << "\t" << f_phi1[ih].phi() <<
"\t: " << f_phi2[ih].f() << "\t" << f_phi2[ih].phi() <<
"\n";
}
// diagnostics
std::cout << "OK ";
String name = symbol + " ";
std::cout << name.substr(0,17) << cell.alpha_deg() << " " << cell.beta_deg() << " " << cell.gamma_deg() << "\t" << s1.asu_max().format() << " " << nerr << "\n";
}
}
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