Rosetta  2020.37
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MultipoleElecPotential.cc File Reference
#include <core/scoring/MultipoleElecPotential.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/etable/count_pair/CountPairFunction.hh>
#include <core/scoring/etable/count_pair/CountPairAll.hh>
#include <core/scoring/etable/count_pair/CountPairFactory.hh>
#include <core/scoring/etable/count_pair/types.hh>
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <core/chemical/ResidueTypeSet.hh>
#include <core/conformation/Conformation.hh>
#include <core/conformation/Residue.hh>
#include <core/conformation/ResidueFactory.hh>
#include <core/chemical/VariantType.hh>
#include <core/pose/Pose.hh>
#include <core/kinematics/tree/Atom.hh>
#include <core/kinematics/AtomTree.hh>
#include <core/conformation/RotamerSetBase.hh>
#include <core/conformation/RotamerSetCacheableDataType.hh>
#include <core/pose/datacache/CacheableDataType.hh>
#include <basic/datacache/BasicDataCache.hh>
#include <basic/prof.hh>
#include <utility/exit.hh>
#include <utility/string_util.hh>
#include <numeric/constants.hh>
#include <numeric/random/random.hh>
#include <numeric/xyz.io.hh>
#include <numeric/xyz.functions.hh>
#include <basic/database/open.hh>
#include <basic/Tracer.hh>
#include <core/chemical/AtomType.hh>
#include <core/chemical/AtomTypeSet.hh>
#include <core/id/AtomID.hh>
#include <utility/vector1.hh>
#include <ObjexxFCL/FArray1D.hh>
#include <boost/lexical_cast.hpp>
#include <cmath>
#include <algorithm>
#include <string>
#include <fstream>
#include <iostream>
#include <map>

Namespaces

 core
 A class for reading in the atom type properties.
 
 core::scoring
 

Typedefs

using Vector = numeric::xyzVector< core::Real >
 
using Matrix = numeric::xyzMatrix< core::Real >
 

Functions

static basic::Tracer TR ("core.scoring.MultipoleElecPotential")
 
bool core::scoring::ShouldItCount (conformation::Residue const &rsd, Size const &atm)
 
void core::scoring::get_damped_scale_factors (MultipoleParameter::MultipoleParameterOP const &mp_param1, MultipoleParameter::MultipoleParameterOP const &mp_param2, core::Real dist, core::Real &scale3, core::Real &scale5, core::Real &scale7)
 
void core::scoring::get_damped_scale_factors_with_derivs (MultipoleParameter::MultipoleParameterOP const &mp_param1, MultipoleParameter::MultipoleParameterOP const &mp_param2, core::Real dist, core::Real &scale3, core::Real &scale5, core::Real &scale7, core::Real &dscale3_dr, core::Real &dscale5_dr, core::Real &dscale7_dr)
 
bool core::scoring::same_polarization_group (core::conformation::Residue const &rsd1, MultipoleElecResidueInfo const &mp1, core::Size atm1, core::conformation::Residue const &rsd2, core::Size atm2)
 

Detailed Description

Author
Jim Havranek

Typedef Documentation

using Matrix = numeric::xyzMatrix<core::Real>
using Vector = numeric::xyzVector<core::Real>

Function Documentation

static basic::Tracer TR ( "core.scoring.MultipoleElecPotential"  )
static