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Rosetta
2016.11
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#include <NcontactsCalculator.hh>
Public Types | |
typedef core::pose::metrics::StructureDependentCalculator | Super |
typedef std::string | String |
typedef core::Size | Size |
typedef core::Real | Real |
typedef core::pose::Pose | Pose |
typedef core::conformation::Atom | Atom |
typedef core::conformation::Residue | Residue |
typedef core::pose::metrics::PoseMetricCalculatorOP | PoseMetricCalculatorOP |
typedef basic::MetricValueBase | MetricValueBase |
Public Member Functions | |
NcontactsCalculator () | |
default constructor More... | |
NcontactsCalculator (Real const condist, Size const isep_sep) | |
default constructor More... | |
NcontactsCalculator (NcontactsCalculator const &rval) | |
copy constructor More... | |
virtual | ~NcontactsCalculator () |
destructor More... | |
PoseMetricCalculatorOP | clone () const |
make clone More... | |
void | contact_distance (Real const r) |
set contact distance More... | |
void | ignore_loops (bool const b) |
ignore loops for calculation More... | |
void | ignore_same_sselement (bool const b) |
ignore residue pairs of which residue belong to same ss element More... | |
void | ignore_same_sheet (bool const b) |
ignore residue pairs of which residue belong to same beta sheet ( default true ) More... | |
void | use_only_calpha (bool const b) |
use only calpha for calculation More... | |
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StructureDependentCalculator () | |
void | notify_structure_change () |
void | get (std::string const &key, basic::MetricValueBase &val, Pose const &this_pose) |
std::string | get (std::string const &key, Pose const &this_pose) |
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PoseMetricCalculator () | |
virtual void | notify_energy_change () |
Protected Member Functions | |
virtual void | lookup (String const &key, MetricValueBase *valptr) const |
virtual std::string | print (String const &key) const |
virtual void | recompute (Pose const &this_pose) |
recomute ncontacts More... | |
Private Attributes | |
Real | condist_ |
distact used for juding contact pair ( default 6.0 ) More... | |
Size | isep_residue_ |
residue pairs of i < i+isep_residue_ are used for counting #countacts ( default 4 ) More... | |
bool | ignore_loops_ |
ignore loops for calculation ( default false ) More... | |
bool | ignore_same_sselement_ |
ignore residue pairs of which residue belong to same ss element ( default false ) More... | |
bool | ignore_same_sheet_ |
ignore residue pairs of which residue belong to same beta sheet ( default false ) More... | |
bool | use_only_calpha_ |
use only calpha atoms for calculation ( default false ) More... | |
Real | nc_allatm_ |
#atom-contacts among all heavy atoms More... | |
Real | nc_hpatm_ |
#atom-contacts among hydrophobic heavy atoms More... | |
Real | nc_hpres_ |
#atom-contacts among heavy atoms of sidechains of hydrophobic residues More... | |
Real | ss_entrpy_ |
typedef basic::MetricValueBase protocols::fldsgn::NcontactsCalculator::MetricValueBase |
typedef core::pose::metrics::PoseMetricCalculatorOP protocols::fldsgn::NcontactsCalculator::PoseMetricCalculatorOP |
typedef std::string protocols::fldsgn::NcontactsCalculator::String |
typedef core::pose::metrics::StructureDependentCalculator protocols::fldsgn::NcontactsCalculator::Super |
protocols::fldsgn::NcontactsCalculator::NcontactsCalculator | ( | ) |
default constructor
Referenced by clone().
protocols::fldsgn::NcontactsCalculator::NcontactsCalculator | ( | Real const | condist, |
Size const | isep_sep | ||
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default constructor
protocols::fldsgn::NcontactsCalculator::NcontactsCalculator | ( | NcontactsCalculator const & | rval | ) |
copy constructor
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virtual |
destructor
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inlinevirtual |
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inline |
set contact distance
References condist_.
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inline |
ignore loops for calculation
References protocols::match::upstream::b, and ignore_loops_.
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inline |
ignore residue pairs of which residue belong to same beta sheet ( default true )
References protocols::match::upstream::b, and ignore_same_sheet_.
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inline |
ignore residue pairs of which residue belong to same ss element
References protocols::match::upstream::b, and ignore_same_sselement_.
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protectedvirtual |
Implements core::pose::metrics::StructureDependentCalculator.
References nc_allatm_, nc_hpatm_, nc_hpres_, ss_entrpy_, and tr().
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protectedvirtual |
Implements core::pose::metrics::StructureDependentCalculator.
References nc_allatm_, nc_hpatm_, nc_hpres_, ss_entrpy_, and core::id::to_string().
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protectedvirtual |
recomute ncontacts
Implements core::pose::metrics::StructureDependentCalculator.
References protocols::fldsgn::topology::calc_strand_pairing_set(), condist_, ignore_loops_, ignore_same_sheet_, ignore_same_sselement_, protocols::fldsgn::MyAtom::is_hydrophobic(), isep_residue_, nc_allatm_, nc_hpatm_, nc_hpres_, core::pose::Pose::residue(), core::pose::Pose::secstruct(), core::scoring::electron_density::square(), ss_entrpy_, core::pose::Pose::total_residue(), and use_only_calpha_.
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inline |
use only calpha for calculation
References protocols::match::upstream::b, and use_only_calpha_.
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private |
distact used for juding contact pair ( default 6.0 )
Referenced by contact_distance(), and recompute().
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private |
ignore loops for calculation ( default false )
Referenced by ignore_loops(), and recompute().
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private |
ignore residue pairs of which residue belong to same beta sheet ( default false )
Referenced by ignore_same_sheet(), and recompute().
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private |
ignore residue pairs of which residue belong to same ss element ( default false )
Referenced by ignore_same_sselement(), and recompute().
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private |
residue pairs of i < i+isep_residue_ are used for counting #countacts ( default 4 )
Referenced by recompute().
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private |
#atom-contacts among all heavy atoms
Referenced by lookup(), print(), and recompute().
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private |
#atom-contacts among hydrophobic heavy atoms
Referenced by lookup(), print(), and recompute().
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private |
#atom-contacts among heavy atoms of sidechains of hydrophobic residues
Referenced by lookup(), print(), and recompute().
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private |
Referenced by lookup(), print(), and recompute().
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private |
use only calpha atoms for calculation ( default false )
Referenced by recompute(), and use_only_calpha().