/usr/include/clipper/contrib/sfcalc_obs.h is in libclipper-dev 2.1.20130601-2.1.
This file is owned by root:root, with mode 0o644.
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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 | /*! \file sfcalc_obs.h
Header file for structure factor calculation vs observed object
*/
//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
//L
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#ifndef CLIPPER_SFCALC_OBS
#define CLIPPER_SFCALC_OBS
#include "function_object_bases.h"
namespace clipper {
//! Structure factor calculation vs observed using bulk solvent.
/*! Perform structure factor calculation, adding an additional bulk
solvent/missing correction to give best fit to observed data.
A scaling is used internally, but not output.
\ingroup g_funcobj */
template<class T> class SFcalc_obs_bulk : public SFcalc_obs_base<T> {
public:
//! constructor
SFcalc_obs_bulk( const int n_params = 12 ) : nparams(n_params) {}
//! constructor: shorthand for constructor+operator
SFcalc_obs_bulk( HKL_data<datatypes::F_phi<T> >& fphi, const HKL_data<datatypes::F_sigF<T> >& fsig, const Atom_list& atoms, const int n_params = 12 ) : nparams(n_params) { (*this)( fphi, fsig, atoms ); }
bool operator() ( HKL_data<datatypes::F_phi<T> >& fphi, const HKL_data<datatypes::F_sigF<T> >& fsig, const Atom_list& atoms );
const ftype& bulk_frac() { return bulkfrc; }
const ftype& bulk_scale() { return bulkscl; }
private:
int nparams;
double bulkfrc, bulkscl;
};
} // namespace clipper
#endif
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