1 #include <clipper/clipper.h>
2 #include <clipper/clipper-ccp4.h>
3 #include <clipper/clipper-phs.h>
4
5 #include <iostream>
6
7
8 using namespace clipper;
9 using namespace clipper::data32;
10
11
main(int argc,char ** argv)12 int main(int argc, char** argv)
13 {
14 CCP4MTZfile file;
15
16 // import an mtz
17 HKL_info mydata;
18 HKL_data<F_sigF> myfsig( mydata );
19 HKL_data<Phi_fom> myphwt( mydata );
20 MTZcrystal xtl;
21 MTZdataset set;
22
23 file.open_read( argv[1] );
24 file.import_hkl_info( mydata, false );
25 file.import_hkl_data( myfsig, set, xtl, "*/*/[FP SIGFP]" );
26 file.import_hkl_data( myphwt, set, xtl, "*/*/[PHIB FOM]" );
27 file.close_read();
28
29 PHSfile phs;
30 phs.open_write( "1.phs" );
31 phs.export_hkl_info( mydata );
32 phs.export_hkl_data( myfsig );
33 phs.export_hkl_data( myphwt );
34 phs.close_write();
35
36 HKL_info mydata2( mydata.spacegroup(), mydata.cell(), mydata.resolution() );
37 HKL_data<F_sigF> myfsig2( mydata2 );
38 HKL_data<Phi_fom> myphwt2( mydata2 );
39 phs.open_read( "1.phs" );
40 phs.import_hkl_info( mydata2 );
41 phs.import_hkl_data( myfsig2 );
42 phs.import_hkl_data( myphwt2 );
43 phs.close_read();
44
45 phs.open_write( "2.phs" );
46 phs.export_hkl_info( mydata2 );
47 phs.export_hkl_data( myfsig2 );
48 phs.export_hkl_data( myphwt2 );
49 phs.close_write();
50 }
51