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DEEREnergy.cc File Reference

Score term for data obtained with double electron-electron resonance (DEER) More...

#include <basic/options/option.hh>
#include <basic/options/keys/epr_deer.OptionKeys.gen.hh>
#include <core/energy_methods/DEEREnergy.hh>
#include <core/energy_methods/DEEREnergyCreator.hh>
#include <core/scoring/epr_deer/metrics/DEERData.hh>
#include <core/scoring/epr_deer/DEERDataCache.hh>
#include <core/scoring/epr_deer/EPRSpinLabel.hh>
#include <core/scoring/epr_deer/util.hh>
#include <core/chemical/AA.hh>
#include <core/pose/Pose.hh>
#include <core/pose/datacache/CacheableDataType.hh>
#include <core/pose/PDBInfo.hh>
#include <core/scoring/methods/EnergyMethodCreator.hh>
#include <core/scoring/methods/EnergyMethod.hh>
#include <core/scoring/methods/EnergyMethodOptions.hh>
#include <core/conformation/Residue.hh>
#include <core/chemical/AtomType.hh>
#include <core/select/util.hh>
#include <core/scoring/AtomVDW.hh>
#include <core/scoring/Energies.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/methods/Methods.hh>
#include <core/scoring/ScoreType.hh>
#include <core/scoring/ScoreFunction.hh>
#include <core/scoring/ScoringManager.hh>
#include <core/scoring/DenseEnergyContainer.hh>
#include <core/scoring/LREnergyContainer.hh>
#include <basic/datacache/BasicDataCache.hh>
#include <core/types.hh>
#include <basic/Tracer.hh>
#include <basic/options/option_macros.hh>
#include <basic/database/open.hh>
#include <utility/exit.hh>
#include <utility/vector1.hh>
#include <numeric/constants.hh>
#include <numeric/xyzVector.hh>
#include <numeric/HomogeneousTransform.hh>
#include <ObjexxFCL/FArray2D.hh>
#include <ObjexxFCL/FArray1D.hh>
#include <string>
#include <iostream>
#include <sstream>
#include <iomanip>
#include <algorithm>
#include <set>
#include <stdlib.h>
#include <time.h>
#include <limits>

Namespaces

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

Functions

static basic::Tracer core::energy_methods::TR ("core.energy_methods.DEEREnergy")
 Tracer used for error messages. More...
 

Detailed Description

Score term for data obtained with double electron-electron resonance (DEER)

This method is initiated by assigning a weight to deer_decay and providing an input text file via the option -epr_deer:input_files data.txt.

Author
Diego del Alamo ( del.a.nosp@m.lamo.nosp@m.@vand.nosp@m.erbi.nosp@m.lt.ed.nosp@m.u )