sfcalc.h
Go to the documentation of this file.00001
00005
00006
00007
00008
00009
00010
00011
00012
00013
00014
00015
00016
00017
00018
00019
00020
00021
00022
00023
00024
00025
00026
00027
00028
00029
00030
00031
00032
00033
00034
00035
00036
00037
00038
00039
00040
00041
00042
00043
00044
00045
00046 #ifndef CLIPPER_SFCALC
00047 #define CLIPPER_SFCALC
00048
00049
00050 #include "function_object_bases.h"
00051
00052
00053 namespace clipper {
00054
00055
00057
00058 template<class T> class SFcalc_iso_sum : public SFcalc_base<T> {
00059 public:
00061 SFcalc_iso_sum() {}
00063 SFcalc_iso_sum( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) { (*this)( fphidata, atoms ); }
00064 bool operator() ( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) const;
00065 };
00066
00067
00069
00070 template<class T> class SFcalc_aniso_sum : public SFcalc_base<T> {
00071 public:
00073 SFcalc_aniso_sum() {}
00075 SFcalc_aniso_sum( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) { (*this)( fphidata, atoms ); }
00076 bool operator() ( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) const;
00077 };
00078
00079
00081
00082 template<class T> class SFcalc_iso_fft : public SFcalc_base<T> {
00083 public:
00085
00087 SFcalc_iso_fft( const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) {}
00089 SFcalc_iso_fft( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms, const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) { (*this)( fphidata, atoms ); }
00090 bool operator() ( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) const;
00091 private:
00092 const ftype radius_, rate_, uadd_;
00093 };
00094
00095
00097
00098 template<class T> class SFcalc_aniso_fft : public SFcalc_base<T> {
00099 public:
00101
00103 SFcalc_aniso_fft( const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) {}
00105 SFcalc_aniso_fft( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms, const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) { (*this)( fphidata, atoms ); }
00106 bool operator() ( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) const;
00107 private:
00108 const ftype radius_, rate_, uadd_;
00109 };
00110
00111
00112 }
00113
00114 #endif