/usr/include/clipper/contrib/edcalc.h is in libclipper-dev 2.1.20130601-2.1ubuntu1.
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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 | /*! \file edcalc.h
Header file for sample Electron density calculation impelementation
\ingroup g_edcalc
*/
//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 changes were used in the work. (i.e. If you make changes to the
//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
//L later version.
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//L This library is distributed in the hope that it will be useful, but
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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
//L Lesser General Public License along with this library; if not, write
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#ifndef CLIPPER_EDCALC
#define CLIPPER_EDCALC
#include "function_object_bases.h"
namespace clipper {
//! Atom mask calculation
/*! \ingroup g_edcalc
All points within the specified radius of an atom will be set to
1.0, all others will be set to 0.0. */
template<class T> class EDcalc_mask : public EDcalc_base<T> {
public:
EDcalc_mask( const ftype radius = 2.5 ) : radius_(radius) {}
bool operator() ( Xmap<T>& xmap, const Atom_list& atoms ) const;
bool operator() ( NXmap<T>& nxmap, const Atom_list& atoms ) const;
private:
const ftype radius_;
};
//! Isotropic electron density calculation
/*! \ingroup g_edcalc */
template<class T> class EDcalc_iso : public EDcalc_base<T> {
public:
EDcalc_iso( const ftype radius = 2.5 ) : radius_(radius) {}
bool operator() ( Xmap<T>& xmap, const Atom_list& atoms ) const;
bool operator() ( NXmap<T>& nxmap, const Atom_list& atoms ) const;
private:
const ftype radius_;
};
//! Anisotropic electron density calculation
/*! \ingroup g_edcalc */
template<class T> class EDcalc_aniso : public EDcalc_base<T> {
public:
EDcalc_aniso( const ftype radius = 2.5 ) : radius_(radius) {}
bool operator() ( Xmap<T>& xmap, const Atom_list& atoms ) const;
bool operator() ( NXmap<T>& nxmap, const Atom_list& atoms ) const;
private:
const ftype radius_;
};
} // namespace clipper
#endif
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