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/* sfweight.cpp: structure factor calculation vs observed implementation */
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//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
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//L This library is free software and is distributed under the terms
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//L and conditions of version 2.1 of the GNU Lesser General Public
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//L Licence (LGPL) with the following additional clause:
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//L `You may also combine or link a "work that uses the Library" to
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//L produce a work containing portions of the Library, and distribute
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//L that work under terms of your choice, provided that you give
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//L machine-readable source code for the Library including whatever
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//L distribute source or object code to those portions of the work
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//L not covered by this licence.)'
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//L Note that this clause grants an additional right and does not impose
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//L any additional restriction, and so does not affect compatibility
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//L with the GNU General Public Licence (GPL). If you wish to negotiate
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//L other terms, please contact the maintainer.
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//L You can redistribute it and/or modify the library under the terms of
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//L the GNU Lesser General Public License as published by the Free Software
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//L Foundation; either version 2.1 of the License, or (at your option) any
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//L This library is distributed in the hope that it will be useful, but
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//L WITHOUT ANY WARRANTY; without even the implied warranty of
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//L MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
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//L Lesser General Public License for more details.
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//L You should have received a copy of the CCP4 licence and/or GNU
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//L Lesser General Public License along with this library; if not, write
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//L to the CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK.
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//L The GNU Lesser General Public can also be obtained by writing to the
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//L Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston,
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#include "sfcalc_obs.h"
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#include "../core/hkl_compute.h"
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#include "../core/resol_targetfn.h"
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template<class T> bool SFcalc_obs_bulk<T>::operator() ( HKL_data<datatypes::F_phi<T> >& fphi, const HKL_data<datatypes::F_sigF<T> >& fsig, const Atom_list& atoms )
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// set U value constants
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double u_atom = Util::b2u( 20.0 );
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double u_mask = Util::b2u( 50.0 );
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// increase the U values
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Atom_list atomu = atoms;
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U_aniso_orth uadd( u_atom ), u;
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for ( int i = 0; i < atomu.size(); i++ ) if ( !atomu[i].is_null() ) {
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u = atomu[i].u_aniso_orth();
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if ( u.is_null() ) u = U_aniso_orth( atomu[i].u_iso() );
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atomu[i].set_u_aniso_orth( u + uadd );
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// now make the map for ed calcs
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const HKL_info& hkls = fsig.base_hkl_info();
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const Spacegroup& spgr = hkls.spacegroup();
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const Cell& cell = fsig.base_cell();
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HKL_data<datatypes::F_phi<T> >
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fphi_atom( hkls, cell ), fphi_mask( hkls, cell );
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const Grid_sampling grid( spgr, cell, hkls.resolution() );
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Xmap<float> xmap( spgr, cell, grid );
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// do ed calc from atomu
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EDcalc_aniso<ftype32> edcalc;
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edcalc( xmap, atomu );
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xmap.fft_to( fphi_atom );
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fphi_atom.compute( fphi_atom, datatypes::Compute_scale_u<datatypes::F_phi<T> >( 1.0, u_atom ) );
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// do density calc from mask
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EDcalc_mask<ftype32> emcalc;
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emcalc( xmap, atomu );
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for ( Xmap<ftype32>::Map_reference_index ix = xmap.first();
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!ix.last(); ix.next() )
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xmap[ix] = 1.0 - xmap[ix];
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xmap.fft_to( fphi_mask );
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fphi_mask.compute( fphi_mask, datatypes::Compute_scale_u<datatypes::F_phi<T> >( 1.0, -u_mask ) );
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// try some different scale factors
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std::vector<double> params( nparams, 1.0 );
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BasisFn_spline basisfn( hkls, nparams, 1.0 );
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TargetFn_scaleF1F2<datatypes::F_phi<T>,datatypes::F_sigF<T> > targetfn( fphi, fsig );
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T x1 = 0.35, dx = 0.35, x;
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ftype y[3] = { 0.0, 0.0, 0.0 };
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for ( int i = 0; i < 8; i++ ) {
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// take 3 samples of function
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for ( int d = -1; d <= 1; d++ ) if ( y[d+1] == 0.0 ) {
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HKL_data<data32::F_phi>::HKL_reference_index ih;
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for ( ih = fphi.first(); !ih.last(); ih.next() )
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fphi[ih] = std::complex<T>(fphi_atom[ih]) +
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x * std::complex<T>(fphi_mask[ih]);
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ResolutionFn rfn( hkls, basisfn, targetfn, params );
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for ( ih = fsig.first(); !ih.last(); ih.next() )
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if ( !fsig[ih].missing() ) {
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double eps = ih.hkl_class().epsilon();
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r += (2.0/eps) * fabs( sqrt(rfn.f(ih))*fphi[ih].f() - fsig[ih].f() );
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// r += ( 2.0/eps ) * pow( rfn.f(ih) * pow(fphi[ih].f(),2)/eps - pow(fsig[ih].f(),2)/eps, 2 );
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//std::cout << d << "\t" << x << "\t" << r << "\n";
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// find minimum of current 3 samples
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if ( y[0] < y[1] && y[0] < y[2] ) { y[1] = y[0]; x1 -= dx; }
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else if ( y[2] < y[1] && y[2] < y[0] ) { y[1] = y[2]; x1 += dx; }
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// reduce step and search again
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for ( HKL_data<data32::F_phi>::HKL_reference_index ih = fphi.first();
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!ih.last(); ih.next() )
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fphi[ih] = std::complex<T>(fphi_atom[ih]) +
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x1 * std::complex<T>(fphi_mask[ih]);
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ftype64 w, s0 = 0.0, s1 = 0.0;
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for ( Xmap<ftype32>::Map_reference_index ix = xmap.first();
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!ix.last(); ix.next() ) {
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w = 1.0/ftype64( xmap.multiplicity( ix.coord() ) );
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template class SFcalc_obs_bulk<ftype32>;
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template class SFcalc_obs_bulk<ftype64>;
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} // namespace clipper