Clipper
hkl_compute.h
1 
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43 
44 
45 #ifndef CLIPPER_HKL_COMPUTE
46 #define CLIPPER_HKL_COMPUTE
47 
48 #include "hkl_datatypes.h"
49 
50 
51 namespace clipper
52 {
53 
54  namespace datatypes
55  {
56  // Define conversion operators
57 
59  template<class dtype> class Compute_phifom_from_abcd
60  {
61  public:
62  // constructor: sets up integration tables
64  const Phi_fom<dtype> operator()( const HKL_info::HKL_reference_index& ih, const ABCD<dtype>& abcd ) const;
65  private:
66  ftype costab[144], sintab[144];
67  };
68 
70  template<class dtype> class Compute_abcd_from_phifom
71  {
72  public:
73  const ABCD<dtype> operator()( const HKL_info::HKL_reference_index& ih, const Phi_fom<dtype>& phifom ) const;
74  };
75 
77  template<class dtype> class Compute_fphi_from_fsigf_phifom
78  {
79  public:
80  const F_phi<dtype> operator()( const HKL_info::HKL_reference_index& ih, const F_sigF<dtype>& fsigf, const Phi_fom<dtype>& phifom ) const;
81  };
82 
84  template<class dtype> class Compute_EsigE_from_FsigF
85  {
86  public:
87  const E_sigE<dtype> operator()( const HKL_info::HKL_reference_index& ih, const F_sigF<dtype>& fsigf ) const;
88  };
89 
91  template<class dtype> class Compute_mean_fsigf_from_fsigfano
92  {
93  public:
94  const F_sigF<dtype> operator()( const HKL_info::HKL_reference_index& ih, const F_sigF_ano<dtype>& fsigfano ) const;
95  };
96 
98  template<class dtype> class Compute_diff_fsigf_from_fsigfano
99  {
100  public:
101  const F_sigF<dtype> operator()( const HKL_info::HKL_reference_index& ih, const F_sigF_ano<dtype>& fsigfano ) const;
102  };
103 
105  template<class dtype> class Compute_neg_fphi
106  {
107  public:
108  const F_phi<dtype> operator()( const HKL_info::HKL_reference_index& ih, const F_phi<dtype>& fphi1 ) const;
109  };
110 
112  template<class dtype> class Compute_add_fphi
113  {
114  public:
115  const F_phi<dtype> operator()( const HKL_info::HKL_reference_index& ih, const F_phi<dtype>& fphi1, const F_phi<dtype>& fphi2 ) const;
116  };
117 
119  template<class dtype> class Compute_sub_fphi
120  {
121  public:
122  const F_phi<dtype> operator()( const HKL_info::HKL_reference_index& ih, const F_phi<dtype>& fphi1, const F_phi<dtype>& fphi2 ) const;
123  };
124 
126  template<class dtype> class Compute_add_abcd
127  {
128  public:
129  const ABCD<dtype> operator()( const HKL_info::HKL_reference_index& ih, const ABCD<dtype>& abcd1, const ABCD<dtype>& abcd2 ) const;
130  };
131 
133  template<class T> class Compute_scale_u
134  {
135  public:
137  Compute_scale_u( const ftype& s, const ftype& u );
138  const T operator()( const HKL_info::HKL_reference_index& ih, T data ) const;
139  private:
140  ftype s_, u_;
141  };
142 
144  template<class T> class Compute_scale_u_iso
145  {
146  public:
148  Compute_scale_u_iso( const ftype& s, const ftype& u );
149  const T operator()( const HKL_info::HKL_reference_index& ih, T data ) const;
150  private:
151  ftype s_, u_;
152  };
153 
155  template<class T> class Compute_scale_u_aniso
156  {
157  public:
159  Compute_scale_u_aniso( const ftype& s, const U_aniso_orth& u );
160  const T operator()( const HKL_info::HKL_reference_index& ih, T data ) const;
161  private:
162  ftype s_;
163  U_aniso_orth u_;
164  };
165 
167 
169  template<class dtype, class T> class Compute_FsigF
170  {
171  public:
172  const F_sigF<dtype> operator()( const HKL_info::HKL_reference_index& ih, const T& fsigf ) const;
173  };
174 
175 
176  }
177 
178 
179  namespace data32
180  {
201 
206  }
207 
208  namespace data64
209  {
230 
235  }
236 
237 
238 
239 } // namespace clipper
240 
241 #endif
Apply scale and U to any scalable datatype.
Definition: hkl_compute.h:144
datatypes::Compute_scale_u_aniso< datatypes::I_sigI< ftype32 > > Compute_scale_u_aniso_isigi
operator
Definition: hkl_compute.h:195
Compute from Phi_fom to ABCD ( C = D = 0 )
Definition: hkl_compute.h:70
datatypes::Compute_phifom_from_abcd< ftype64 > Compute_phifom_from_abcd
operator
Definition: hkl_compute.h:210
datatypes::Compute_EsigE_from_FsigF< ftype64 > Compute_EsigE_from_FsigF
operator
Definition: hkl_compute.h:213
Subtract two F_phi datalists.
Definition: hkl_compute.h:119
datatypes::Compute_add_fphi< ftype64 > Compute_add_fphi
operator
Definition: hkl_compute.h:217
const F_sigF< dtype > operator()(const HKL_info::HKL_reference_index &ih, const F_sigF_ano< dtype > &fsigfano) const
conv op
Definition: hkl_compute.cpp:132
datatypes::Compute_add_abcd< ftype32 > Compute_add_abcd
operator
Definition: hkl_compute.h:190
Add two ABCD datalists.
Definition: hkl_compute.h:126
const Phi_fom< dtype > operator()(const HKL_info::HKL_reference_index &ih, const ABCD< dtype > &abcd) const
conv op
Definition: hkl_compute.cpp:59
datatypes::Compute_mean_fsigf_from_fsigfano< ftype32 > Compute_mean_fsigf_from_fsigfano
operator
Definition: hkl_compute.h:185
Reflection data type: E + sigE.
Definition: hkl_datatypes.h:222
Compute from F_sigF_anom to F_sigF (mean structure factor)
Definition: hkl_compute.h:91
datatypes::Compute_fphi_from_fsigf_phifom< ftype64 > Compute_fphi_from_fsigf_phifom
operator
Definition: hkl_compute.h:212
datatypes::Compute_scale_u_aniso< datatypes::F_sigF< ftype64 > > Compute_scale_u_aniso_fsigf
operator
Definition: hkl_compute.h:225
datatypes::Compute_FsigF< ftype64, datatypes::F_sigF< ftype64 > > Compute_FsigF
operator
Definition: hkl_compute.h:228
HKL reference with index-like behaviour.
Definition: hkl_info.h:151
const ABCD< dtype > operator()(const HKL_info::HKL_reference_index &ih, const ABCD< dtype > &abcd1, const ABCD< dtype > &abcd2) const
conv op
Definition: hkl_compute.cpp:199
datatypes::Compute_scale_u_aniso< datatypes::I_sigI< ftype64 > > Compute_scale_u_aniso_isigi
operator
Definition: hkl_compute.h:224
Reflection data type: F + sigF.
Definition: hkl_datatypes.h:139
datatypes::Compute_EsigE_from_FsigF< ftype32 > Compute_EsigE_from_FsigF
operator
Definition: hkl_compute.h:184
datatypes::Compute_scale_u_aniso< datatypes::F_sigF_ano< ftype32 > > Compute_scale_u_aniso_fsigfano
operator
Definition: hkl_compute.h:197
datatypes::Compute_fphi_from_fsigf_phifom< ftype32 > Compute_fphi_from_fsigf_phifom
operator
Definition: hkl_compute.h:183
const F_phi< dtype > operator()(const HKL_info::HKL_reference_index &ih, const F_phi< dtype > &fphi1, const F_phi< dtype > &fphi2) const
conv op
Definition: hkl_compute.cpp:190
datatypes::Compute_scale_u_iso< datatypes::I_sigI< ftype64 > > Compute_scale_u_iso_isigi
operator
Definition: hkl_compute.h:220
ftype64 ftype
ftype definition for floating point representation
Definition: clipper_precision.h:58
const F_phi< dtype > operator()(const HKL_info::HKL_reference_index &ih, const F_sigF< dtype > &fsigf, const Phi_fom< dtype > &phifom) const
conv op
Definition: hkl_compute.cpp:110
Definition: hkl_compute.h:133
datatypes::Compute_mean_fsigf_from_fsigfano< ftype64 > Compute_mean_fsigf_from_fsigfano
operator
Definition: hkl_compute.h:214
datatypes::Compute_phifom_from_abcd< ftype32 > Compute_phifom_from_abcd
operator
Definition: hkl_compute.h:181
datatypes::Compute_neg_fphi< ftype32 > Compute_neg_fphi
operator
Definition: hkl_compute.h:187
Reflection data type: F(+) F(+) sigF(+) sigF(-) cov+-.
Definition: hkl_datatypes.h:176
datatypes::Compute_scale_u_aniso< datatypes::F_phi< ftype32 > > Compute_scale_u_aniso_fphi
operator
Definition: hkl_compute.h:198
datatypes::Compute_add_fphi< ftype32 > Compute_add_fphi
operator
Definition: hkl_compute.h:188
Compute from F_sigF+Phi_fom to F_phi.
Definition: hkl_compute.h:77
datatypes::Compute_FsigF< ftype32, datatypes::F_sigF_ano< ftype32 > > Compute_FsigF_from_ano
operator
Definition: hkl_compute.h:200
datatypes::Compute_neg_fphi< ftype64 > Compute_neg_fphi
operator
Definition: hkl_compute.h:216
const F_sigF< dtype > operator()(const HKL_info::HKL_reference_index &ih, const T &fsigf) const
conv op
Definition: hkl_compute.cpp:275
const F_phi< dtype > operator()(const HKL_info::HKL_reference_index &ih, const F_phi< dtype > &fphi1) const
conv op
Definition: hkl_compute.cpp:172
datatypes::Compute_abcd_from_phifom< ftype32 > Compute_abcd_from_phifom
operator
Definition: hkl_compute.h:182
datatypes::Compute_sub_fphi< ftype64 > Compute_sub_fphi
operator
Definition: hkl_compute.h:218
Compute from ABCD to Phi_fom by phase integration (loses bimodality)
Definition: hkl_compute.h:59
datatypes::Compute_scale_u_iso< datatypes::F_sigF_ano< ftype64 > > Compute_scale_u_iso_fsigfano
operator
Definition: hkl_compute.h:222
Reflection data type: Hendrickson-Lattman coeff.
Definition: hkl_datatypes.h:363
datatypes::Compute_scale_u_iso< datatypes::F_phi< ftype64 > > Compute_scale_u_iso_fphi
operator
Definition: hkl_compute.h:223
datatypes::Compute_scale_u_aniso< datatypes::F_phi< ftype64 > > Compute_scale_u_aniso_fphi
operator
Definition: hkl_compute.h:227
datatypes::Compute_scale_u_iso< datatypes::F_phi< ftype32 > > Compute_scale_u_iso_fphi
operator
Definition: hkl_compute.h:194
const T operator()(const HKL_info::HKL_reference_index &ih, T data) const
conv op
Definition: hkl_compute.cpp:228
const T operator()(const HKL_info::HKL_reference_index &ih, T data) const
conv op
Definition: hkl_compute.cpp:248
datatypes::Compute_scale_u_aniso< datatypes::F_sigF< ftype32 > > Compute_scale_u_aniso_fsigf
operator
Definition: hkl_compute.h:196
Apply scale and U to any scalable datatype.
Definition: hkl_compute.h:155
datatypes::Compute_FsigF< ftype64, datatypes::F_sigF_ano< ftype64 > > Compute_FsigF_from_ano
operator
Definition: hkl_compute.h:229
Anisotropic orthogonal atomic displacement parameters.
Definition: coords.h:426
datatypes::Compute_diff_fsigf_from_fsigfano< ftype32 > Compute_diff_fsigf_from_fsigfano
operator
Definition: hkl_compute.h:186
datatypes::Compute_diff_fsigf_from_fsigfano< ftype64 > Compute_diff_fsigf_from_fsigfano
operator
Definition: hkl_compute.h:215
Compute_scale_u_aniso(const ftype &s, const U_aniso_orth &u)
constructor: takes scale, U value
Definition: hkl_compute.cpp:262
const ABCD< dtype > operator()(const HKL_info::HKL_reference_index &ih, const Phi_fom< dtype > &phifom) const
conv op
Definition: hkl_compute.cpp:94
Compute from F_sigF to F_sigF.
Definition: hkl_compute.h:169
Compute from F_sigF to E_sigE.
Definition: hkl_compute.h:84
Reflection data type: F + phi model or map coeff (e.g. Fcalc, Fbest)
Definition: fftmap.h:61
datatypes::Compute_scale_u_iso< datatypes::F_sigF< ftype32 > > Compute_scale_u_iso_fsigf
operator
Definition: hkl_compute.h:192
datatypes::Compute_scale_u_aniso< datatypes::F_sigF_ano< ftype64 > > Compute_scale_u_aniso_fsigfano
operator
Definition: hkl_compute.h:226
const F_phi< dtype > operator()(const HKL_info::HKL_reference_index &ih, const F_phi< dtype > &fphi1, const F_phi< dtype > &fphi2) const
conv op
Definition: hkl_compute.cpp:181
datatypes::Compute_FsigF< ftype32, datatypes::F_sigF< ftype32 > > Compute_FsigF
operator
Definition: hkl_compute.h:199
Add two F_phi datalists.
Definition: hkl_compute.h:112
Reflection data type: best phi + fom.
Definition: hkl_datatypes.h:334
datatypes::Compute_sub_fphi< ftype32 > Compute_sub_fphi
operator
Definition: hkl_compute.h:189
Compute from F_sigF_anom to F_sigF (difference structure factor)
Definition: hkl_compute.h:98
Compute_scale_u_iso(const ftype &s, const ftype &u)
constructor: takes scale, U value
Definition: hkl_compute.cpp:243
Compute_scale_u(const ftype &s, const ftype &u)
constructor: takes scale, U value
Definition: hkl_compute.cpp:223
datatypes::Compute_add_abcd< ftype64 > Compute_add_abcd
operator
Definition: hkl_compute.h:219
const T operator()(const HKL_info::HKL_reference_index &ih, T data) const
conv op
Definition: hkl_compute.cpp:267
datatypes::Compute_scale_u_iso< datatypes::I_sigI< ftype32 > > Compute_scale_u_iso_isigi
operator
Definition: hkl_compute.h:191
datatypes::Compute_scale_u_iso< datatypes::F_sigF< ftype64 > > Compute_scale_u_iso_fsigf
operator
Definition: hkl_compute.h:221
const E_sigE< dtype > operator()(const HKL_info::HKL_reference_index &ih, const F_sigF< dtype > &fsigf) const
conv op
Definition: hkl_compute.cpp:121
Negate F_phi (i.e. advance phase by pi)
Definition: hkl_compute.h:105
datatypes::Compute_scale_u_iso< datatypes::F_sigF_ano< ftype32 > > Compute_scale_u_iso_fsigfano
operator
Definition: hkl_compute.h:193
const F_sigF< dtype > operator()(const HKL_info::HKL_reference_index &ih, const F_sigF_ano< dtype > &fsigfano) const
conv op
Definition: hkl_compute.cpp:154
datatypes::Compute_abcd_from_phifom< ftype64 > Compute_abcd_from_phifom
operator
Definition: hkl_compute.h:211