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#include <clipper/clipper.h>
#include <clipper/clipper-ccp4.h>
#include <clipper/clipper-cns.h>
#include <iostream>
using namespace clipper;
using namespace clipper::data32;
int main(int argc, char** argv)
{
CCP4MTZfile file;
// import an mtz
HKL_info mydata;
HKL_data<F_sigF> myfsig( mydata );
HKL_data<Phi_fom> myphwt( mydata );
MTZcrystal xtl;
MTZdataset set;
file.open_read( argv[1] );
file.import_hkl_info( mydata, false );
file.import_hkl_data( myfsig, set, xtl, "*/*/[FP SIGFP]" );
file.import_hkl_data( myphwt, set, xtl, "*/*/[PHIB FOM]" );
file.close_read();
CNS_HKLfile cns;
cns.open_write( "1.hkl" );
cns.export_hkl_info( mydata );
cns.export_hkl_data( myfsig );
cns.export_hkl_data( myphwt );
cns.close_write();
HKL_info mydata2( mydata.spacegroup(), mydata.cell(), mydata.resolution() );
HKL_data<F_sigF> myfsig2( mydata2 );
HKL_data<Phi_fom> myphwt2( mydata2 );
cns.open_read( "1.hkl" );
cns.import_hkl_info( mydata2 );
cns.import_hkl_data( myfsig2 );
cns.import_hkl_data( myphwt2 );
cns.close_read();
cns.open_write( "2.hkl" );
cns.export_hkl_info( mydata2 );
cns.export_hkl_data( myfsig2 );
cns.export_hkl_data( myphwt2 );
cns.close_write();
HKL_data<data32::F_phi> fphi( mydata );
fphi.compute( myfsig, myphwt, data32::Compute_fphi_from_fsigf_phifom() );
Grid_sampling grid( mydata.spacegroup(), mydata.cell(), Resolution(8.0) );
Xmap<float> xmap1( mydata.spacegroup(), mydata.cell(), grid );
Xmap<float> xmap2;
xmap1.fft_from( fphi );
CNSMAPfile map( mydata.spacegroup() );
map.open_write( "1.map" );
map.export_xmap( xmap1 );
map.close_write();
map.open_read( "1.map" );
map.import_xmap( xmap2 );
map.close_read();
map.open_write( "2.map" );
map.export_xmap( xmap2 );
map.close_write();
std::cout << xmap1.spacegroup().symbol_hall() << "\t" << xmap1.grid_sampling().format() << "\n";
std::cout << xmap2.spacegroup().symbol_hall() << "\t" << xmap2.grid_sampling().format() << "\n";
Xmap<float>::Map_reference_index ix;
for ( ix = xmap1.first(); !ix.last(); ix.next() )
if ( fabs( xmap1[ix] - xmap2[ix] ) > 0.0001 )
std::cout << ix.coord().format() << "\t" << xmap1[ix] << "\t" << xmap2[ix] << "\n";
// now check cns vs ccp4 files: get the test files from the EDS
/*
Xmap<float> x1, x2;
CCP4MAPfile f1;
f1.open_read( "1ajr.ccp4" );
f1.import_xmap( x1 );
f1.close_read();
CNSMAPfile f2( x1.spacegroup() );
f2.open_read( "1ajr.cns" );
f2.import_xmap( x2 );
f2.close_read();
std::cout << x1.spacegroup().symbol_hall() << "\t" << x1.grid_sampling().format() << "\n";
std::cout << x2.spacegroup().symbol_hall() << "\t" << x2.grid_sampling().format() << "\n";
for ( ix = x1.first(); !ix.last(); ix.next() )
if ( fabs( x1[ix] - x2[ix] ) > 0.0001 )
std::cout << ix.coord().format() << "\t" << x1[ix] << "\t" << x2[ix] << "\n";
*/
}
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