Rosetta Core  2014.35
Classes | Namespaces
Etable.hh File Reference
#include <core/scoring/etable/Etable.fwd.hh>
#include <core/scoring/etable/EtableOptions.hh>
#include <core/scoring/EnergyMap.hh>
#include <core/scoring/ScoreType.hh>
#include <core/scoring/etable/count_pair/CountPairFunction.fwd.hh>
#include <core/scoring/trie/RotamerTrieBase.fwd.hh>
#include <core/scoring/trie/TrieCountPairBase.fwd.hh>
#include <core/scoring/etable/etrie/EtableAtom.hh>
#include <core/chemical/AtomTypeSet.hh>
#include <core/conformation/Atom.hh>
#include <utility/pointer/access_ptr.hh>
#include <ObjexxFCL/FArray1D.hh>
#include <ObjexxFCL/FArray1A.hh>
#include <ObjexxFCL/FArray2D.hh>
#include <ObjexxFCL/FArray3D.hh>
#include <utility/assert.hh>
#include <utility/pointer/ReferenceCount.hh>
#include <ObjexxFCL/FArray1.fwd.hh>
#include <ObjexxFCL/FArray2.fwd.hh>


struct  core::scoring::etable::SplineParameters
 SplineParameters is a simple struct for holding the cubic spline polynomials used in the etable to interpolate the lennard-jones attractive and LK-solvation terms to zero smoothly. These splines have exactly two knots to represent them, and the same x values are used for all the knots: thus the only parameters needed are the y values at the knots, and the second-derivatives for the polynomials at knots. More...
struct  core::scoring::etable::CubicPolynomial
struct  core::scoring::etable::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...
struct  core::scoring::etable::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...
class  core::scoring::etable::Etable
 Class definition for Etable. More...


 A class for reading in the atom type properties.