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#include <clipper/clipper.h>
#include <clipper/clipper-ccp4.h>
void c1()
{
clipper::CCP4MTZfile mtzin;
mtzin.open_read( "my.mtz" ); // open new file
clipper::Spacegroup spgr = mtzin.spacegroup();
clipper::Cell cell = mtzin.cell();
clipper::Resolution reso = mtzin.resolution();
clipper::HKL_info myhkl( spgr, cell, reso, true ); // init hkls
clipper::HKL_data<clipper::data32::F_phi> fphidata( myhkl );
mtzin.import_hkl_data( fphidata, "/*/*/[FCAL,PHICAL]" );
mtzin.close_read();
clipper::Grid_sampling mygrid( spgr, cell, reso ); // define grid
clipper::Xmap<float> mymap( spgr, cell, mygrid ); // define map
mymap.fft_from( fphidata ); // generate map
clipper::CCP4MAPfile mapout;
mapout.open_write( "1.map" ); // write map
mapout.export_xmap( mymap );
mapout.close_write();
}
void c2()
{
clipper::CCP4MTZfile mtzin;
mtzin.open_read( "my.mtz" ); // open new file
clipper::Spacegroup spgr = mtzin.spacegroup();
clipper::Cell cell = mtzin.cell();
clipper::Resolution reso = mtzin.resolution();
clipper::HKL_sampling samp = mtzin.hkl_sampling();
clipper::HKL_data<clipper::data32::F_phi> fphidata( spgr, cell, samp );
mtzin.import_hkl_data( fphidata, "/*/*/[FCAL,PHICAL]" );
mtzin.close_read();
clipper::Grid_sampling mygrid( spgr, cell, reso ); // define grid
clipper::Xmap<float> mymap( spgr, cell, mygrid ); // define map
mymap.fft_from( fphidata ); // generate map
clipper::CCP4MAPfile mapout;
mapout.open_write( "2.map" ); // write map
mapout.export_xmap( mymap );
mapout.close_write();
}
void c3()
{
clipper::CCP4MTZfile mtzin;
mtzin.open_read( "my.mtz" ); // open new file
clipper::HKL_data<clipper::data32::F_phi> fphidata;
mtzin.import_hkl_data( fphidata, "/*/*/[FCAL,PHICAL]" );
mtzin.close_read();
clipper::Spacegroup spgr = fphidata.spacegroup();
clipper::Cell cell = fphidata.cell();
clipper::Resolution reso = fphidata.hkl_info().resolution();
clipper::Grid_sampling mygrid( spgr, cell, reso ); // define grid
clipper::Xmap<float> mymap( spgr, cell, mygrid ); // define map
mymap.fft_from( fphidata ); // generate map
clipper::CCP4MAPfile mapout;
mapout.open_write( "3.map" ); // write map
mapout.export_xmap( mymap );
mapout.close_write();
}
int main()
{
clipper::data::HDcache.set_mode( clipper::ObjectCache<clipper::HKL_data_cacheobj>::MINMEM );
std::cout << "1\n"; clipper::data::HDcache.debug();
c1();
std::cout << "2\n"; clipper::data::HDcache.debug();
c2();
std::cout << "3\n"; clipper::data::HDcache.debug();
c3();
std::cout << "4\n"; clipper::data::HDcache.debug();
}
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