Clipper
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2nd order resolution function evaluator More...
#include <resol_fn.h>
Public Member Functions | |
ResolutionFn_nonlinear (const HKL_info &hkl_info, const BasisFn_base &basisfn, const TargetFn_base &targetfn, const std::vector< ftype > ¶ms, const ftype damp=0.0, const bool debug=false) | |
constructor: need reflections, basis fn and target fn. More... | |
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ResolutionFn (const HKL_info &hkl_info, const BasisFn_base &basisfn, const TargetFn_base &targetfn, const std::vector< ftype > ¶ms, const ftype damp=0.0, const bool debug=false) | |
constructor: need reflections, basis fn and target fn. More... | |
ftype | f (const HKL_info::HKL_reference_index &ih) const |
return the value of the basis function with the current paramters | |
const std::vector< ftype > & | params () const |
return the values of the parameters More... | |
void | debug () const |
print the target, gradient, and curvatures with respect to the params | |
Additional Inherited Members | |
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void | calc_derivs (const std::vector< ftype > ¶ms, ftype &r, std::vector< ftype > &drdp, Matrix<> &drdp2) const |
calculate derivatives of target wrt params More... | |
ResolutionFn () | |
null constructor | |
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const HKL_info * | hkl_info_ |
reflection list | |
const TargetFn_base * | targetfn_ |
target function | |
const BasisFn_base * | basisfn_ |
basis function | |
std::vector< ftype > | params_ |
basis function parameters | |
Cell | cell_ |
cell | |
2nd order resolution function evaluator
This is an automatic evaluator for arbitrary functions of HKL, most commonly used for evaluating a function of resolution (such a mean F^2 or sigmaa), although more general tasks including local scaling of reflections and anisotropic functions can also be handled. This form is for target functions which approach zero quadratically, e.g. least-squares targets.
To evaluate a resolution function, this class must be provided with two objects:
clipper::ResolutionFn_nonlinear::ResolutionFn_nonlinear | ( | const HKL_info & | hkl_info, |
const BasisFn_base & | basisfn, | ||
const TargetFn_base & | targetfn, | ||
const std::vector< ftype > & | params, | ||
const ftype | damp = 0.0 , |
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const bool | debug = false |
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constructor: need reflections, basis fn and target fn.
The constructor performs the full minimisation calculation.
hkl_info | HKL_info object which provides the reflection list. |
basisfn | The basis function used to describe the desired property. |
targetfn | The target function to be minimised. |
damp_ | If > 0.0, shifts are fdamped during early cycles to help convergence with difficult bases/target conbinations |