#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. |
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.
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 , |
|||
const bool | debug = false | |||
) |
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 |