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Rosetta
2020.50
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Namespaces | |
coulomb | |
count_pair | |
etrie | |
Classes | |
class | AnalyticEtableEnergy |
class | AnalyticEtableEvaluator |
struct | AtomPairEnergy |
class | BaseEtableEnergy |
class | BB_BB_EnergyInvoker |
class | Etable |
Class definition for Etable. More... | |
class | EtableClassicIntraEnergyCreator |
class | EtableEnergyCreator |
class | EtableEvaluator |
class | EtableOptions |
struct | EtableParamsOnePair |
EtableParamsOnePair describes all of the parameters for a particular pair of atom types necessary to evaluate the Lennard-Jones and LK solvation energies. More... | |
struct | ExtraQuadraticRepulsion |
the ExtraQuadraticRepulsion class is used to add in extra repulsion for particular atom pairs, if needed, (e.g. for OCbb/OCbb) where the functional form is: fa_rep += (xhi - x)^2 * slope for values of x between xlo and xhi, and fa_rep += (x - xlo ) * extrapolated_slope + ylo where extrapolated slope can be anything, but, to defined a function with continuous derivatives, should be extrapolated_slope = (xhi-xlo)^2*slope. This is the analytical implementation of the "modify_pot" behavior. More... | |
class | MembEtable |
Table of pre-computed LK membrane solvation energies. More... | |
class | ResResEnergyInvoker |
class | SC_BB_EnergyInvoker |
class | SC_SC_EnergyInvoker |
class | SC_Whole_EnergyInvoker |
class | TableLookupEtableEnergy |
class | TableLookupEvaluator |
class | WholeWholeEnergyInvoker |
Typedefs | |
typedef utility::pointer::shared_ptr < Etable > | EtableOP |
typedef utility::pointer::shared_ptr < Etable const > | EtableCOP |
typedef utility::pointer::weak_ptr < Etable const > | EtableCAP |
typedef utility::pointer::shared_ptr < EtableEvaluator > | EtableEvaluatorOP |
typedef utility::pointer::shared_ptr < EtableEvaluator const > | EtableEvaluatorCOP |
typedef utility::pointer::weak_ptr < EtableEvaluator const > | EtableEvaluatorCAP |
typedef utility::pointer::shared_ptr < AnalyticEtableEvaluator > | AnalyticEtableEvaluatorOP |
typedef utility::pointer::shared_ptr < EtableEnergy > | EtableEnergyOP |
typedef utility::pointer::shared_ptr < EtableOptions > | EtableOptionsOP |
typedef utility::pointer::shared_ptr < EtableOptions const > | EtableOptionsCOP |
typedef utility::pointer::shared_ptr < MembEtable > | MembEtableOP |
typedef utility::pointer::shared_ptr < MembEtable const > | MembEtableCOP |
typedef utility::pointer::weak_ptr < MembEtable const > | MembEtableCAP |
Functions | |
static basic::Tracer | TR ("core.scoring.etable") |
bool | operator< (EtableOptions const &a, EtableOptions const &b) |
bool | operator== (EtableOptions const &a, EtableOptions const &b) |
std::ostream & | operator<< (std::ostream &out, const EtableOptions &options) |
typedef utility::pointer::shared_ptr< AnalyticEtableEvaluator > core::scoring::etable::AnalyticEtableEvaluatorOP |
typedef utility::pointer::weak_ptr< Etable const > core::scoring::etable::EtableCAP |
typedef utility::pointer::shared_ptr< Etable const > core::scoring::etable::EtableCOP |
typedef utility::pointer::shared_ptr< EtableEnergy > core::scoring::etable::EtableEnergyOP |
typedef utility::pointer::weak_ptr< EtableEvaluator const > core::scoring::etable::EtableEvaluatorCAP |
typedef utility::pointer::shared_ptr< EtableEvaluator const > core::scoring::etable::EtableEvaluatorCOP |
typedef utility::pointer::shared_ptr< EtableEvaluator > core::scoring::etable::EtableEvaluatorOP |
typedef utility::pointer::shared_ptr< Etable > core::scoring::etable::EtableOP |
typedef utility::pointer::shared_ptr< EtableOptions const > core::scoring::etable::EtableOptionsCOP |
typedef utility::pointer::shared_ptr< EtableOptions > core::scoring::etable::EtableOptionsOP |
typedef utility::pointer::weak_ptr< MembEtable const > core::scoring::etable::MembEtableCAP |
typedef utility::pointer::shared_ptr< MembEtable const > core::scoring::etable::MembEtableCOP |
typedef utility::pointer::shared_ptr< MembEtable > core::scoring::etable::MembEtableOP |
bool core::scoring::etable::operator< | ( | EtableOptions const & | a, |
EtableOptions const & | b | ||
) |
References core::scoring::etable::EtableOptions::analytic_etable_evaluation, core::scoring::etable::EtableOptions::bins_per_A2, core::scoring::etable::EtableOptions::enlarge_h_lj_wdepth, core::scoring::etable::EtableOptions::etable_type, core::scoring::etable::EtableOptions::fa_hatr, core::scoring::etable::EtableOptions::lj_hbond_hdis, core::scoring::etable::EtableOptions::lj_hbond_OH_donor_dis, core::scoring::etable::EtableOptions::lj_switch_dis2sigma, core::scoring::etable::EtableOptions::max_dis, core::scoring::etable::EtableOptions::no_lk_polar_desolvation, core::scoring::etable::EtableOptions::proline_N_is_lk_nonpolar, and core::scoring::etable::EtableOptions::Wradius.
std::ostream& core::scoring::etable::operator<< | ( | std::ostream & | out, |
const EtableOptions & | options | ||
) |
bool core::scoring::etable::operator== | ( | EtableOptions const & | a, |
EtableOptions const & | b | ||
) |
References core::scoring::etable::EtableOptions::analytic_etable_evaluation, core::scoring::etable::EtableOptions::bins_per_A2, core::scoring::etable::EtableOptions::enlarge_h_lj_wdepth, core::scoring::etable::EtableOptions::etable_type, core::scoring::etable::EtableOptions::fa_hatr, core::scoring::etable::EtableOptions::lj_hbond_hdis, core::scoring::etable::EtableOptions::lj_hbond_OH_donor_dis, core::scoring::etable::EtableOptions::lj_switch_dis2sigma, core::scoring::etable::EtableOptions::max_dis, core::scoring::etable::EtableOptions::no_lk_polar_desolvation, core::scoring::etable::EtableOptions::proline_N_is_lk_nonpolar, and core::scoring::etable::EtableOptions::Wradius.
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static |
Referenced by core::scoring::etable::MembEtable::initialize_from_atomset(), core::scoring::etable::EtableOptions::initialize_from_options(), core::scoring::etable::MembEtable::input_etable(), core::scoring::etable::Etable::input_etable(), core::scoring::etable::MembEtable::make_pairenergy_table(), core::scoring::etable::Etable::make_pairenergy_table(), core::scoring::etable::MembEtable::modify_pot(), core::scoring::etable::Etable::modify_pot_one_pair(), core::scoring::etable::Etable::read_alternate_parameter_set(), core::scoring::etable::MembEtable::smooth_etables(), and core::scoring::etable::Etable::smooth_etables_one_pair().