#include <TensorsOptimizer.hh>
Public Member Functions | |
| TensorsOptimizer (PcsDataCenter &pcs_d_c) | |
| ~TensorsOptimizer () override | |
| core::Real | operator() (core::optimization::Multivec const &vars) const override |
| core::Real | func (core::optimization::Multivec const &vars) const |
| void | dfunc (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const override |
| OptE dfunc. More... | |
| bool | abort_min (core::optimization::Multivec const &vars) const override |
| Christophe added the following to allow premature end of minimization If you want to abort the minimizer under specific circonstances overload this function and return true if you want to stop, false if you want to continue. FOR THE MOMENT, ONLY IN DFPMIN! More... | |
| void | dfunc_exact (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const |
| exact derivative (fast) More... | |
| void | dfunc_numeric (core::optimization::Multivec const &vars, core::optimization::Multivec &dE_dvars) const |
| numeric derivative (slow) More... | |
 Public Member Functions inherited from core::optimization::Multifunc | |
| ~Multifunc () override=default | |
| Destructor. More... | |
| virtual void | dump (Multivec const &, Multivec const &) const |
| Error state reached – derivative does not match gradient Derived classes have the oportunity to now output and or analyze the two vars assignments vars, vars+delta where the derivatives are incorrect. More... | |
Public Attributes | |
| PcsDataCenter & | pcs_d_c_ |
Additional Inherited Members | |
| Public Types inherited from core::optimization::Multifunc | |
| typedef utility::VirtualBase | parent |
| Protected Member Functions inherited from core::optimization::Multifunc | |
| Multifunc () | |
| Default constructor. More... | |
| Multifunc (Multifunc const &) | |
| Copy constructor. More... | |
| Multifunc & | operator= (Multifunc const &) |
| Copy assignment. More... | |
Constructor & Destructor Documentation
◆ TensorsOptimizer()
| protocols::scoring::methods::pcs2::TensorsOptimizer::TensorsOptimizer | ( | PcsDataCenter & | pcs_d_c | ) |
◆ ~TensorsOptimizer()
|
overridedefault |
Member Function Documentation
◆ abort_min()
|
overridevirtual |
Christophe added the following to allow premature end of minimization If you want to abort the minimizer under specific circonstances overload this function and return true if you want to stop, false if you want to continue. FOR THE MOMENT, ONLY IN DFPMIN!
Reimplemented from core::optimization::Multifunc.
References protocols::scoring::methods::pcs2::PcsDataCenter::get_n_lanthanides(), and pcs_d_c_.
◆ dfunc()
|
overridevirtual |
◆ dfunc_exact()
| void protocols::scoring::methods::pcs2::TensorsOptimizer::dfunc_exact | ( | core::optimization::Multivec const & | vars, |
| core::optimization::Multivec & | dE_dvars | ||
| ) | const |
exact derivative (fast)
References protocols::comparative_modeling::features::A, FACT_10000_OVER_4PI(), FACT_20_PI_OVER_10000(), protocols::scoring::methods::pcs2::PcsDataCenter::get_A_all(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_A_index(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_cstyle_b(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_cstyle_b_individual_scale(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_individual_scale(), protocols::scoring::methods::pcs2::PcsDataCenter::get_n_lanthanides(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_n_pcs(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_normalization_factor_inversed(), protocols::scoring::methods::pcs2::PcsDataCenter::get_pcs_data_per_lanthanides_all(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_weight(), protocols::scoring::methods::pcs2::PcsDataCenter::get_X_all(), protocols::scoring::methods::pcs2::PcsDataCenter::get_Y_all(), protocols::scoring::methods::pcs2::PcsDataCenter::get_Z_all(), pcs_d_c_, and protocols::hybridization::r2.
Referenced by dfunc().
◆ dfunc_numeric()
| void protocols::scoring::methods::pcs2::TensorsOptimizer::dfunc_numeric | ( | core::optimization::Multivec const & | vars, |
| core::optimization::Multivec & | dE_dvars | ||
| ) | const |
numeric derivative (slow)
References func().
◆ func()
| core::Real protocols::scoring::methods::pcs2::TensorsOptimizer::func | ( | core::optimization::Multivec const & | vars | ) | const |
References protocols::scoring::methods::pcs2::PcsDataCenter::get_A_all(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_A_index(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_cstyle_b(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_cstyle_b_individual_scale(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_individual_scale(), protocols::scoring::methods::pcs2::PcsDataCenter::get_n_lanthanides(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_n_pcs(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_normalization_factor_inversed(), protocols::scoring::methods::pcs2::PcsDataCenter::get_pcs_data_per_lanthanides_all(), protocols::scoring::methods::pcs2::PcsDataLanthanide::get_weight(), pcs_d_c_, protocols::hybridization::score, and protocols::scoring::methods::pcs2::PcsDataCenter::update_matrix_A_all().
Referenced by dfunc_numeric(), and operator()().
◆ operator()()
|
overridevirtual |
Implements core::optimization::Multifunc.
References func().
Member Data Documentation
◆ pcs_d_c_
| PcsDataCenter& protocols::scoring::methods::pcs2::TensorsOptimizer::pcs_d_c_ |
Referenced by abort_min(), dfunc_exact(), and func().
The documentation for this class was generated from the following files:
- src/protocols/scoring/methods/pcs2/TensorsOptimizer.hh
- src/protocols/scoring/methods/pcs2/TensorsOptimizer.cc
