/usr/include/clipper/contrib/sfcalc.h is in libclipper-dev 2.1.20130601-2.1.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 | /*! \file sfcalc.h
Header file for sample structure factor calculation impelementation
\ingroup g_sfcalc
*/
//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
//L
//L This library is free software and is distributed under the terms
//L and conditions of version 2.1 of the GNU Lesser General Public
//L Licence (LGPL) with the following additional clause:
//L
//L `You may also combine or link a "work that uses the Library" to
//L produce a work containing portions of the Library, and distribute
//L that work under terms of your choice, provided that you give
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//L version of the Library is used in it, and that you include or
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//L machine-readable source code for the Library including whatever
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//L Library you must distribute those, but you do not need to
//L distribute source or object code to those portions of the work
//L not covered by this licence.)'
//L
//L Note that this clause grants an additional right and does not impose
//L any additional restriction, and so does not affect compatibility
//L with the GNU General Public Licence (GPL). If you wish to negotiate
//L other terms, please contact the maintainer.
//L
//L You can redistribute it and/or modify the library under the terms of
//L the GNU Lesser General Public License as published by the Free Software
//L Foundation; either version 2.1 of the License, or (at your option) any
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//L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
//L Lesser General Public License for more details.
//L
//L You should have received a copy of the CCP4 licence and/or GNU
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//L The GNU Lesser General Public can also be obtained by writing to the
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#ifndef CLIPPER_SFCALC
#define CLIPPER_SFCALC
#include "function_object_bases.h"
namespace clipper {
//! Isotropic structure factor calculation by slow summation
/*! \ingroup g_sfcalc */
template<class T> class SFcalc_iso_sum : public SFcalc_base<T> {
public:
//! constructor
SFcalc_iso_sum() {}
//! constructor: shorthand for constructor+operator
SFcalc_iso_sum( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) { (*this)( fphidata, atoms ); }
bool operator() ( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) const;
};
//! Anisotropic structure factor calculation by slow summation
/*! \ingroup g_sfcalc */
template<class T> class SFcalc_aniso_sum : public SFcalc_base<T> {
public:
//! constructor
SFcalc_aniso_sum() {}
//! constructor: shorthand for constructor+operator
SFcalc_aniso_sum( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) { (*this)( fphidata, atoms ); }
bool operator() ( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) const;
};
//! Isotropic structure factor calculation by fast Fourier
/*! \ingroup g_sfcalc */
template<class T> class SFcalc_iso_fft : public SFcalc_base<T> {
public:
//! constructor
/*! \param rate Shannon rate (oversampling) of the FFT grid.
\param uadd Additional U for smoothing atoms. */
SFcalc_iso_fft( const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) {}
//! constructor: shorthand for constructor+operator
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 ); }
bool operator() ( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) const;
private:
const ftype radius_, rate_, uadd_;
};
//! Anisotropic structure factor calculation by fast Fourier
/*! \ingroup g_sfcalc */
template<class T> class SFcalc_aniso_fft : public SFcalc_base<T> {
public:
//! constructor
/*! \param rate Shannon rate (oversampling) of the FFT grid.
\param uadd Additional U for smoothing atoms. */
SFcalc_aniso_fft( const ftype radius = 2.5, const ftype rate = 1.5, const ftype uadd = 0.0 ) : radius_(radius), rate_(rate), uadd_(uadd) {}
//! constructor: shorthand for constructor+operator
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 ); }
bool operator() ( HKL_data<datatypes::F_phi<T> >& fphidata, const Atom_list& atoms ) const;
private:
const ftype radius_, rate_, uadd_;
};
} // namespace clipper
#endif
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