libclipper-dev 2.1+20100511-0ubuntu1 / usr / include / clipper / core / map_interp.h

/*! \file lib/map_interp.h
    Generic interpolation methods for crystal and non-crystal maps.
*/
//C Copyright (C) 2000-2006 Kevin Cowtan and University of York
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#ifndef CLIPPER_MAP_INTERP
#define CLIPPER_MAP_INTERP

#include "derivs.h"


namespace clipper
{

  //! Wrapper class for zeroth-order (nearest neighbour) interpolation fns
  /*! These can be used through the built-in methods in Xmap/NXmap, or
    passed to methods to allow a choice of interpolation methods, or
    directly by providing the map as an argument. For example:
    \code
    NXmap<float> nxmap;
    Coord_map c;
    ...
    x1 = Interp_nearest<float>::interp( nxmap, c );
    x2 = nxmap.interp<Interp_nearest>( c );
    \endcode
  */
  class Interp_nearest
  {
  public:
    template<class M> static bool can_interp( const M& map, const Coord_map& pos );  //!< Test if we can interpolate in map M at coord
    template<class T, class M> static void interp( const M& map, const Coord_map& pos, T& val );  //!< Interpolate map M using type T at coord
    inline static int order() { return 0; }  //!< Order of interpolant
  };

  //! Wrapper class for first-order (linear) interpolation fns
  /*! These can be used through the built-in methods in Xmap/NXmap, or
    passed to methods to allow a choice of interpolation methods, or
    directly by providing the map as an argument. For example:
    \code
    NXmap<float> nxmap;
    Coord_map c;
    float x1, x2;
    ...
    Interp_linear<float>::interp( nxmap, c, x1 );
    x2 = nxmap.interp<Interp_linear>( c );
    \endcode
  */
  class Interp_linear
  {
  public:
    template<class M> static bool can_interp( const M& map, const Coord_map& pos );  //!< Test if we can interpolate in map M at coord
    template<class T, class M> static void interp( const M& map, const Coord_map& pos, T& val );  //!< Interpolate map M using type T at coord
    inline static int order() { return 1; }  //!< Order of interpolant
  };

  //! Wrapper class for third-order (cubic) interpolation fns
  /*! These can be used through the built-in methods in Xmap/NXmap, or
    passed to methods to allow a choice of interpolation methods, or
    directly by providing the map as an argument. For example:
    \code
    NXmap<float> nxmap;
    Coord_map c;
    float x1, x2;
    ...
    Interp_cubic::interp( nxmap, c, x1 );
    x2 = nxmap.interp<Interp_cubic>( c );
    \endcode
  */
  class Interp_cubic
  {
  public:
    template<class M> static bool can_interp( const M& map, const Coord_map& pos );  //!< Test if we can interpolate in map M at coord
    template<class T, class M> static void interp( const M& map, const Coord_map& pos, T& val );  //!< Interpolate map M using type T at coord
    template<class T, class M> static void interp_grad( const M& map, const Coord_map& pos, T& val, Grad_map<T>& grad );
    template<class T, class M> static void interp_curv( const M& map, const Coord_map& pos, T& val, Grad_map<T>& grad, Curv_map<T>& curv );
    inline static int order() { return 3; }  //!< Order of interpolant
  };



  // template implementations

  /*! The map is queried to see if interpolation is possible at the
    given coord. For a crystallographic map, this is always true. For
    a non-crystallographic map, this depends if the point and enough
    neighbours are in the grid.
    \param map The map on which to perform the calculation.
    \param pos The map coord at which the density is to be calcuated. */
  template<class M> bool Interp_nearest::can_interp( const M& map, const Coord_map& pos )
    { return map.in_map( pos.coord_grid() ); }

  /*! The value of the map at the supplied map coordinate is
    calculated by zeroth order (nearest neighbour) interpolation based
    on 1 point.
    \param map The map on which to perform the calculation.
    \param pos The map coord at which the density is to be calcuated.
    \return The value of the density at that point.
   */
  template<class T, class M> void Interp_nearest::interp( const M& map, const Coord_map& pos, T& val )
    { val = map.get_data( pos.coord_grid() ); }


  /*! The map is queried to see if interpolation is possible at the
    given coord. For a crystallographic map, this is always true. For
    a non-crystallographic map, this depends if the point and enough
    neighbours are in the grid.
    \param map The map on which to perform the calculation.
    \param pos The map coord at which the density is to be calcuated. */
  template<class M> bool Interp_linear::can_interp( const M& map, const Coord_map& pos )
  {
    Coord_grid c( pos.floor() );  // for even order change floor to coord_grid
    c.u() -= order()/2; c.v() -= order()/2; c.w() -= order()/2;
    if ( map.in_map( c ) ) {
      c.u() += order(); c.v() += order(); c.w() += order();
      return map.in_map( c );
    }
    return false;
  }

  /*! The value of the map at the supplied map coordinate is
    calculated by first order (linear) interpolation based on 8
    neighbouring points.
    \param map The map on which to perform the calculation.
    \param pos The map coord at which the density is to be calcuated.
    \return The value of the density at that point.
   */
  template<class T, class M> void Interp_linear::interp( const M& map, const Coord_map& pos, T& val )
  {
    ftype u0 = floor( pos.u() );
    ftype v0 = floor( pos.v() );
    ftype w0 = floor( pos.w() );
    typename M::Map_reference_coord
      r( map, Coord_grid( int(u0), int(v0), int(w0) ) );
    T cu1( pos.u() - u0 );
    T cv1( pos.v() - v0 );
    T cw1( pos.w() - w0 );
    T cu0( 1.0 - cu1 );
    T cv0( 1.0 - cv1 );
    T cw0( 1.0 - cw1 );
    T r00 = cw0 * map[ r ];  // careful with evaluation order
    r00  += cw1 * map[ r.next_w() ];
    T r01 = cw1 * map[ r.next_v() ];
    r01  += cw0 * map[ r.prev_w() ];
    T r11 = cw0 * map[ r.next_u() ];
    r11  += cw1 * map[ r.next_w() ];
    T r10 = cw1 * map[ r.prev_v() ];
    r10  += cw0 * map[ r.prev_w() ];
    val = ( cu0*( cv0*r00 + cv1*r01 ) + cu1*( cv0*r10 + cv1*r11 ) );
  }


  /*! The map is queried to see if interpolation is possible at the
    given coord. For a crystallographic map, this is always true. For
    a non-crystallographic map, this depends if the point and enough
    neighbours are in the grid.
    \param map The map on which to perform the calculation.
    \param pos The map coord at which the density is to be calcuated. */
  template<class M> bool Interp_cubic::can_interp( const M& map, const Coord_map& pos )
  {
    Coord_grid c( pos.floor() );  // for even order change floor to coord_grid
    c.u() -= order()/2; c.v() -= order()/2; c.w() -= order()/2;
    if ( map.in_map( c ) ) {
      c.u() += order(); c.v() += order(); c.w() += order();
      return map.in_map( c );
    }
    return false;
  }

  /*! The value of the map at the supplied map coordinate is
    calculated by third order (cubic) interpolation based on the
    surrounding 64 points.
    \param pos The fractional coord at which the density is to be calcuated.
    \return The value of the density at that point. */
  template<class T, class M> void Interp_cubic::interp( const M& map, const Coord_map& pos, T& val )
  {
    ftype u0 = floor( pos.u() );
    ftype v0 = floor( pos.v() );
    ftype w0 = floor( pos.w() );
    typename M::Map_reference_coord iw, iv,
      iu( map, Coord_grid( int(u0)-1, int(v0)-1, int(w0)-1 ) );
    T su, sv, sw, cu[4], cv[4], cw[4];
    T cu1( pos.u() - u0 );
    T cv1( pos.v() - v0 );
    T cw1( pos.w() - w0 );
    T cu0( 1.0 - cu1 );
    T cv0( 1.0 - cv1 );
    T cw0( 1.0 - cw1 );
    cu[0] = -0.5*cu1*cu0*cu0; // cubic spline coeffs: u
    cu[1] = cu0*( -1.5*cu1*cu1 + cu1 + 1.0 );
    cu[2] = cu1*( -1.5*cu0*cu0 + cu0 + 1.0 );
    cu[3] = -0.5*cu1*cu1*cu0;
    cv[0] = -0.5*cv1*cv0*cv0; // cubic spline coeffs: v
    cv[1] = cv0*( -1.5*cv1*cv1 + cv1 + 1.0 );
    cv[2] = cv1*( -1.5*cv0*cv0 + cv0 + 1.0 );
    cv[3] = -0.5*cv1*cv1*cv0;
    cw[0] = -0.5*cw1*cw0*cw0; // cubic spline coeffs: w
    cw[1] = cw0*( -1.5*cw1*cw1 + cw1 + 1.0 );
    cw[2] = cw1*( -1.5*cw0*cw0 + cw0 + 1.0 );
    cw[3] = -0.5*cw1*cw1*cw0;
    su = 0.0;
    int i, j;
    for ( j = 0; j < 4; j++ ) {
      iv = iu;
      sv = 0.0;
      for ( i = 0; i < 4; i++ ) {
	iw = iv;
	  sw  = cw[0] * T( map[ iw ] );
	  sw += cw[1] * T( map[ iw.next_w() ] );
	  sw += cw[2] * T( map[ iw.next_w() ] );
	  sw += cw[3] * T( map[ iw.next_w() ] );
	sv += cv[i] * sw;
	iv.next_v();
      }
      su += cu[j] * sv;
      iu.next_u();
    }
    val = su;
  }


  /*! The value of the map at the supplied map coordinate and its
    gradient are calculated by third order (cubic) interpolation based
    on the surrounding 64 points.
    \param pos The fractional coord at which the density is to be calcuated.
    \param val The value of the density at that point.
    \param grad The interpolated value as a gradient vector with respect
    to the fractional coordinates (see Cell::coord_orth). */
  template<class T, class M> void Interp_cubic::interp_grad( const M& map, const Coord_map& pos, T& val, Grad_map<T>& grad )
  {
    ftype u0 = floor( pos.u() );
    ftype v0 = floor( pos.v() );
    ftype w0 = floor( pos.w() );
    typename M::Map_reference_coord iw, iv,
      iu( map, Coord_grid( int(u0)-1, int(v0)-1, int(w0)-1 ) );
    T s1, s2, s3, du1, dv1, dv2, dw1, dw2, dw3;
    T cu[4], cv[4], cw[4], gu[4], gv[4], gw[4];
    T cu1( pos.u() - u0 );
    T cv1( pos.v() - v0 );
    T cw1( pos.w() - w0 );
    T cu0( 1.0 - cu1 );
    T cv0( 1.0 - cv1 );
    T cw0( 1.0 - cw1 );
    cu[0] = -0.5*cu1*cu0*cu0; // cubic spline coeffs: u
    cu[1] = cu0*( -1.5*cu1*cu1 + cu1 + 1.0 );
    cu[2] = cu1*( -1.5*cu0*cu0 + cu0 + 1.0 );
    cu[3] = -0.5*cu1*cu1*cu0;
    cv[0] = -0.5*cv1*cv0*cv0; // cubic spline coeffs: v
    cv[1] = cv0*( -1.5*cv1*cv1 + cv1 + 1.0 );
    cv[2] = cv1*( -1.5*cv0*cv0 + cv0 + 1.0 );
    cv[3] = -0.5*cv1*cv1*cv0;
    cw[0] = -0.5*cw1*cw0*cw0; // cubic spline coeffs: w
    cw[1] = cw0*( -1.5*cw1*cw1 + cw1 + 1.0 );
    cw[2] = cw1*( -1.5*cw0*cw0 + cw0 + 1.0 );
    cw[3] = -0.5*cw1*cw1*cw0;
    gu[0] =  cu0*( 1.5*cu1 - 0.5 ); // cubic spline grad coeffs: u
    gu[1] =  cu1*( 4.5*cu1 - 5.0 );
    gu[2] = -cu0*( 4.5*cu0 - 5.0 );
    gu[3] = -cu1*( 1.5*cu0 - 0.5 );
    gv[0] =  cv0*( 1.5*cv1 - 0.5 ); // cubic spline grad coeffs: v
    gv[1] =  cv1*( 4.5*cv1 - 5.0 );
    gv[2] = -cv0*( 4.5*cv0 - 5.0 );
    gv[3] = -cv1*( 1.5*cv0 - 0.5 );
    gw[0] =  cw0*( 1.5*cw1 - 0.5 ); // cubic spline grad coeffs: w
    gw[1] =  cw1*( 4.5*cw1 - 5.0 );
    gw[2] = -cw0*( 4.5*cw0 - 5.0 );
    gw[3] = -cw1*( 1.5*cw0 - 0.5 );
    s1 = du1 = dv1 = dw1 = 0.0;
    int i, j;
    for ( j = 0; j < 4; j++ ) {
      iv = iu;
      s2 = dv2 = dw2 = 0.0;
      for ( i = 0; i < 4; i++ ) {
	iw = iv;
	  s3  = cw[0] * T( map[ iw ] );
	  dw3  = gw[0] * T( map[ iw ] );
	  iw.next_w();
	  s3 += cw[1] * T( map[ iw ] );
	  dw3 += gw[1] * T( map[ iw ] );
	  iw.next_w();
	  s3 += cw[2] * T( map[ iw ] );
	  dw3 += gw[2] * T( map[ iw ] );
	  iw.next_w();
	  s3 += cw[3] * T( map[ iw ] );
	  dw3 += gw[3] * T( map[ iw ] );
	s2 += cv[i] * s3;
	dv2 += gv[i] * s3;
        dw2 += cv[i] * dw3;
	iv.next_v();
      }
      s1 += cu[j] * s2;
      du1 += gu[j] * s2;
      dv1 += cu[j] * dv2;
      dw1 += cu[j] * dw2;
      iu.next_u();
    }
    val = s1;
    grad = Grad_map<T>( du1, dv1, dw1 );
  }


  /*! The value of the map at the supplied map coordinate and its
    gradient are calculated by third order (cubic) interpolation based
    on the surrounding 64 points.
    \param pos The fractional coord at which the density is to be calcuated.
    \param val The value of the density at that point.
    \param grad The interpolated value as a gradient vector with respect
    to the fractional coordinates (see Cell::coord_orth). */
  template<class T, class M> void Interp_cubic::interp_curv( const M& map, const Coord_map& pos, T& val, Grad_map<T>& grad, Curv_map<T>& curv )
  {
    ftype u0 = floor( pos.u() );
    ftype v0 = floor( pos.v() );
    ftype w0 = floor( pos.w() );
    typename M::Map_reference_coord iw, iv,
      iu( map, Coord_grid( int(u0)-1, int(v0)-1, int(w0)-1 ) );
    T s1, s2, s3, du1, dv1, dv2, dw1, dw2, dw3;
    T duv1, duw1, dvw1, dvw2, duu1, dvv1, dvv2, dww1, dww2, dww3;
    T cu[4], cv[4], cw[4], gu[4], gv[4], gw[4], ggu[4], ggv[4], ggw[4];
    T cu1( pos.u() - u0 );
    T cv1( pos.v() - v0 );
    T cw1( pos.w() - w0 );
    T cu0( 1.0 - cu1 );
    T cv0( 1.0 - cv1 );
    T cw0( 1.0 - cw1 );
    cu[0] = -0.5*cu1*cu0*cu0; // cubic spline coeffs: u
    cu[1] = cu0*( -1.5*cu1*cu1 + cu1 + 1.0 );
    cu[2] = cu1*( -1.5*cu0*cu0 + cu0 + 1.0 );
    cu[3] = -0.5*cu1*cu1*cu0;
    cv[0] = -0.5*cv1*cv0*cv0; // cubic spline coeffs: v
    cv[1] = cv0*( -1.5*cv1*cv1 + cv1 + 1.0 );
    cv[2] = cv1*( -1.5*cv0*cv0 + cv0 + 1.0 );
    cv[3] = -0.5*cv1*cv1*cv0;
    cw[0] = -0.5*cw1*cw0*cw0; // cubic spline coeffs: w
    cw[1] = cw0*( -1.5*cw1*cw1 + cw1 + 1.0 );
    cw[2] = cw1*( -1.5*cw0*cw0 + cw0 + 1.0 );
    cw[3] = -0.5*cw1*cw1*cw0;
    gu[0] =  cu0*( 1.5*cu1 - 0.5 ); // cubic spline grad coeffs: u
    gu[1] =  cu1*( 4.5*cu1 - 5.0 );
    gu[2] = -cu0*( 4.5*cu0 - 5.0 );
    gu[3] = -cu1*( 1.5*cu0 - 0.5 );
    gv[0] =  cv0*( 1.5*cv1 - 0.5 ); // cubic spline grad coeffs: v
    gv[1] =  cv1*( 4.5*cv1 - 5.0 );
    gv[2] = -cv0*( 4.5*cv0 - 5.0 );
    gv[3] = -cv1*( 1.5*cv0 - 0.5 );
    gw[0] =  cw0*( 1.5*cw1 - 0.5 ); // cubic spline grad coeffs: w
    gw[1] =  cw1*( 4.5*cw1 - 5.0 );
    gw[2] = -cw0*( 4.5*cw0 - 5.0 );
    gw[3] = -cw1*( 1.5*cw0 - 0.5 );
    ggu[0] =  2.0 - 3.0*cu1; // cubic spline curv coeffs: u
    ggu[1] =  9.0*cu1 - 5.0;
    ggu[2] =  9.0*cu0 - 5.0;
    ggu[3] =  2.0 - 3.0*cu0;
    ggv[0] =  2.0 - 3.0*cv1; // cubic spline curv coeffs: v
    ggv[1] =  9.0*cv1 - 5.0;
    ggv[2] =  9.0*cv0 - 5.0;
    ggv[3] =  2.0 - 3.0*cv0;
    ggw[0] =  2.0 - 3.0*cw1; // cubic spline curv coeffs: w
    ggw[1] =  9.0*cw1 - 5.0;
    ggw[2] =  9.0*cw0 - 5.0;
    ggw[3] =  2.0 - 3.0*cw0;
    s1 = du1 = dv1 = dw1 = duv1 = duw1 = dvw1 = duu1 = dvv1 = dww1 = 0.0;
    int i, j;
    for ( j = 0; j < 4; j++ ) {
      iv = iu;
      s2 = dv2 = dw2 = dvw2 = dvv2 = dww2 = 0.0;
      for ( i = 0; i < 4; i++ ) {
	iw = iv;
	  s3  = cw[0] * T( map[ iw ] );
	  dw3  = gw[0] * T( map[ iw ] );
	  dww3 = ggw[0] * T( map[ iw ] );
	  iw.next_w();
	  s3 += cw[1] * T( map[ iw ] );
	  dw3 += gw[1] * T( map[ iw ] );
	  dww3 += ggw[1] * T( map[ iw ] );
	  iw.next_w();
	  s3 += cw[2] * T( map[ iw ] );
	  dw3 += gw[2] * T( map[ iw ] );
	  dww3 += ggw[2] * T( map[ iw ] );
	  iw.next_w();
	  s3 += cw[3] * T( map[ iw ] );
	  dw3 += gw[3] * T( map[ iw ] );
	  dww3 += ggw[3] * T( map[ iw ] );
	s2 += cv[i] * s3;
	dv2 += gv[i] * s3;
        dw2 += cv[i] * dw3;
	dvw2 += gv[i] * dw3;
	dvv2 += ggv[i] * s3;
        dww2 += cv[i] * dww3;
	iv.next_v();
      }
      s1 += cu[j] * s2;
      du1 += gu[j] * s2;
      dv1 += cu[j] * dv2;
      dw1 += cu[j] * dw2;
      duv1 += gu[j] * dv2;
      duw1 += gu[j] * dw2;
      dvw1 += cu[j] * dvw2;
      duu1 += ggu[j] * s2;
      dvv1 += cu[j] * dvv2;
      dww1 += cu[j] * dww2;
      iu.next_u();
    }
    val = s1;
    grad = Grad_map<T>( du1, dv1, dw1 );
    curv = Curv_map<T>( Mat33<T>( duu1, duv1, duw1,
				  duv1, dvv1, dvw1,
				  duw1, dvw1, dww1 ) );
  }


} // namespace clipper


#endif