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core::scoring::etable::MembEtable Class Reference

Table of pre-computed LK membrane solvation energies. More...

#include <MembEtable.hh>

Inheritance diagram for core::scoring::etable::MembEtable:
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Public Member Functions

 MembEtable (chemical::AtomTypeSetCAP atom_set_in, EtableOptions const &options, std::string const &alternate_parameter_set="")
 
 MembEtable (MembEtable const &src)
 
 ~MembEtable () override
 
ObjexxFCL::FArray3D< Real > const & solv1 () const override
 Provide Constnat Access to Arrays. More...
 
ObjexxFCL::FArray3D< Real > const & solv2 () const override
 
ObjexxFCL::FArray3D< Real > const & memb_solv1 () const
 
ObjexxFCL::FArray3D< Real > const & memb_solv2 () const
 
ObjexxFCL::FArray3D< Real > const & dsolv1 () const override
 Return the solvation derivative table for the desolvation of atom1 by atom2. More...
 
ObjexxFCL::FArray3D< Real > const & dsolv2 () const
 Return the solvation derivative table that combines atom1 and atom2's desolvations. More...
 
ObjexxFCL::FArray3D< Real > const & memb_dsolv1 () const
 Return the solvation derivative table for the desolvation of atom1 by atom2. More...
 
ObjexxFCL::FArray3D< Real > const & memb_dsolv2 () const
 return the solvation derivative table that combines atom1 and atom2's desolvations More...
 
virtual Real max_non_hydrogen_lj_radius () const
 Returns the maximum lj radius for any non-hydrogen atom as defined by the atom-type-set used to create this Etable. More...
 
virtual Real max_hydrogen_lj_radius () const
 Returns the maximum lj radius for any hydrogen atom as defined by the input atom-type-set used to create this Etable. More...
 
Real lj_radius (int const i) const override
 set these up in the ctor More...
 
Real lk_dgfree (int const i) const override
 Return the Lazardis Karplus DGFree value for an atom. More...
 
Real lk_volume (int const i) const override
 Return the Lazaridis Karplus volume for an atom. More...
 
Real lk_lambda (int const i) const override
 Return the Lazaridis Karplus "lambda" value (correlation distance) for an atom. More...
 
Real memb_lk_dgfree (int const i) const
 
ObjexxFCL::FArray1D< Real > const & lk_dgrefce () const
 
ObjexxFCL::FArray1D< Real > const & memb_lk_dgrefce () const
 
void output_etable (ObjexxFCL::FArray3D< Real > &etable, std::string label, std::ostream &out) override
 Output Etable: Output etable data in a file in the same format used in input. More...
 
void input_etable (ObjexxFCL::FArray3D< Real > &etable, std::string const &label, std::istream &in) override
 : Input Etable: read in etable from a datafile More...
 
- Public Member Functions inherited from core::scoring::etable::Etable
 ~Etable () override
 Automatically generated virtual destructor for class deriving directly from VirtualBase. More...
 
 Etable (chemical::AtomTypeSetCAP atom_set_in, EtableOptions const &options, std::string const &alternate_parameter_set="")
 constructor More...
 
int n_atomtypes () const
 
Real Wradius () const
 
Real lj_switch_dis2sigma () const
 
Real etable_disbins () const
 
bool lj_use_lj_deriv_slope () const
 
Real lj_slope_intercept () const
 
bool lj_use_hbond_radii () const
 
bool lj_use_water_radii () const
 
Real lj_water_dis () const
 
Real lj_water_hdis () const
 
Real lk_min_dis2sigma () const
 
Real min_dis () const
 
Real min_dis2 () const
 
bool add_long_range_damping () const
 
Real long_range_damping_length () const
 
Real epsilon () const
 
ObjexxFCL::FArray3D< Real > const & ljatr () const
 const access to the arrays More...
 
ObjexxFCL::FArray3D< Real > const & ljrep () const
 
ObjexxFCL::FArray3D< Real > const & dljatr () const
 const access to the deriv arrays More...
 
ObjexxFCL::FArray3D< Real > const & dljrep () const
 
ObjexxFCL::FArray3D< Real > const & dsolv () const
 return the solvation derivative table that combines atom1 and atom2's desolvations More...
 
Real max_dis () const
 
Real max_dis2 () const
 
Real get_safe_max_dis2 () const
 
int get_bins_per_A2 () const
 
chemical::AtomTypeSetCAP atom_set () const
 
bool fa_hatr () const
 Do hydrogens provide attractive forces or do they only repell? More...
 
Real hydrogen_interaction_cutoff2 () const
 
Real max_heavy_heavy_cutoff () const
 
Real max_heavy_hydrogen_cutoff () const
 
Real max_hydrogen_hydrogen_cutoff () const
 
virtual Real nblist_dis2_cutoff_XX () const
 The square distance cutoff beyond which any pair of heavy-atoms is guaranteed to have an interaction energy of zero. This function is used by the NeighborList. More...
 
virtual Real nblist_dis2_cutoff_XH () const
 The square distance cutoff beyond which a hydrogen/heavy-atom pair is guaranteed to have an interaction energy of zero. This function is used by the NeighborList. More...
 
virtual Real nblist_dis2_cutoff_HH () const
 The square distance cutoff beyond which any hydrogen/hydrogen pair is guaranteed to have an interaction energy of zero. This function is used by the NeighborList. More...
 
Real max_non_hydrogen_lj_radius () const
 Returns the maximum lj radius for any non-hydrogen atom as defined by the atom-type-set used to create this Etable. More...
 
Real max_hydrogen_lj_radius () const
 Returns the maximum lj radius for any hydrogen atom as defined by the input atom-type-set used to create this Etable. More...
 
Real lj_wdepth (int const i) const
 Return the Lennard-Jones well depth for an atom. More...
 
Real lk_inv_lambda2 (int const i) const
 
chemical::AtomType const & atom_type (int const type)
 
Real fasol_cubic_poly_far_xlo () const
 
Real fasol_cubic_poly_far_xhi () const
 
void interpolated_analytic_etable_evaluation (conformation::Atom const &at1, conformation::Atom const &at2, Real &lj_atrE, Real &lj_repE, Real &fa_solE, Real &d2) const
 Use the analytic_etable_evaluation function to evaluate the energy of two atoms, but evaluate the function at the old grid points and then interpolate between them the way the existing etable does (in square distance space). Useful for comparing the original etable evaluation with the analytic evaluation. More...
 
void analytic_etable_evaluation (conformation::Atom const &at1, conformation::Atom const &at2, Real &lj_atrE, Real &lj_repE, Real &fa_solE, Real &d2) const
 Use an analytic functional form of the etable to evaluate an atom-pair energy without reading from the enormous and uncachable tables. More...
 
void analytic_lk_energy (conformation::Atom const &at1, conformation::Atom const &at2, Real &fa_solE1, Real &fa_solE2) const
 Use an analytic functional form of the etable to evaluate only the LK atom-pair energy computing the desolvation of atom1 by atom2 separately from the desolvation of atom2 by atom1. More...
 
void analytic_etable_derivatives (conformation::Atom const &at1, conformation::Atom const &at2, Real &dljatrE_ddis, Real &dljrepE_ddis, Real &dfasolE_ddis, Real &inv_d) const
 Analytically evaluate the energy derivatives for a pair of atoms. More...
 
void analytic_lk_derivatives (conformation::Atom const &at1, conformation::Atom const &at2, Real &dfasolE1_ddis, Real &dfasolE2_ddis, Real &inv_d) const
 Analytically evaluate the LK solvation derivatives for a pair of atoms, separately computing the derivative for atom2's desolvation of atom1 (dfasolE1_ddis) and atom1's desolvation of atom2 (dfasolE2_ddis). More...
 
EtableParamsOnePair const & analytic_params_for_pair (Size atype1, Size atype2) const
 
Real get_lj_hbond_OH_donor_dis () const
 
Real get_lj_hbond_hdis () const
 
Real get_lj_hbond_dis () const
 

Private Member Functions

void dimension_memb_etable_arrays ()
 
void initialize_from_atomset (chemical::AtomTypeSetCAP atom_set_in)
 
void smooth_etables ()
 
void modify_pot ()
 Modify Potential: Modify Etable to better treat 0-0, C-C, and H-H interactions. More...
 
void make_pairenergy_table ()
 Make Pair Energy Table: Compute Fast Lookup for vdw and solvation energy. More...
 
void precalc_etable_coefficients (ObjexxFCL::FArray2< Real > &lj_sigma, ObjexxFCL::FArray1< Real > &lk_inv_lambda2, ObjexxFCL::FArray2< Real > &lk_coeff, ObjexxFCL::FArray2< Real > &memb_lk_coeff, ObjexxFCL::FArray2< Real > &lk_min_dis2sigma_value, ObjexxFCL::FArray2< Real > &memb_lk_min_dis2sigma_value)
 precalculate non-distance dependent coefficients of energy functions More...
 
void calc_etable_value (Real &dis2, int &atype1, int &atype2, Real &solvE1, Real &solvE2, Real &dsolvE1, Real &dsolvE2, ObjexxFCL::FArray2< Real > &lj_sigma, ObjexxFCL::FArray1< Real > &lk_inv_lambda2, ObjexxFCL::FArray2< Real > &lk_coeff, ObjexxFCL::FArray2< Real > &lk_min_dis2sigma_value, Real &memb_solvE1, Real &memb_solvE2, ObjexxFCL::FArray2< Real > &memb_lk_coeff, ObjexxFCL::FArray2< Real > &memb_lk_min_dis2sigma_value, Real &memb_dsolvE1, Real &memb_dsolvE2)
 calc all etable values given a distance and atom-type pair More...
 

Private Attributes

Real max_non_hydrogen_lj_radius_
 
Real max_hydrogen_lj_radius_
 
utility::vector1< Reallj_radius_
 
utility::vector1< Reallk_dgfree_
 
utility::vector1< Reallk_volume_
 
utility::vector1< Reallk_lambda_
 
utility::vector1< Realmemb_lk_dgfree_
 
ObjexxFCL::FArray1D< Reallk_dgrefce_
 
ObjexxFCL::FArray1D< Realmemb_lk_dgrefce_
 
ObjexxFCL::FArray3D< Realsolv1_
 
ObjexxFCL::FArray3D< Realsolv2_
 
ObjexxFCL::FArray3D< Realdsolv1_
 
ObjexxFCL::FArray3D< Realdsolv2_
 
ObjexxFCL::FArray3D< Realmemb_solv1_
 
ObjexxFCL::FArray3D< Realmemb_solv2_
 
ObjexxFCL::FArray3D< Realmemb_dsolv1_
 
ObjexxFCL::FArray3D< Realmemb_dsolv2_
 

Detailed Description

Table of pre-computed LK membrane solvation energies.

Constructor & Destructor Documentation

core::scoring::etable::MembEtable::MembEtable ( chemical::AtomTypeSetCAP  atom_set_in,
EtableOptions const &  options,
std::string const &  alternate_parameter_set = "" 
)
core::scoring::etable::MembEtable::MembEtable ( MembEtable const &  src)
core::scoring::etable::MembEtable::~MembEtable ( )
overridedefault

Member Function Documentation

void core::scoring::etable::MembEtable::calc_etable_value ( Real dis2,
int &  atype1,
int &  atype2,
Real solvE1,
Real solvE2,
Real dsolvE1,
Real dsolvE2,
ObjexxFCL::FArray2< Real > &  lj_sigma,
ObjexxFCL::FArray1< Real > &  lk_inv_lambda2,
ObjexxFCL::FArray2< Real > &  lk_coeff,
ObjexxFCL::FArray2< Real > &  lk_min_dis2sigma_value,
Real memb_solvE1,
Real memb_solvE2,
ObjexxFCL::FArray2< Real > &  memb_lk_coeff,
ObjexxFCL::FArray2< Real > &  memb_lk_min_dis2sigma_value,
Real memb_dsolvE1,
Real memb_dsolvE2 
)
private

calc all etable values given a distance and atom-type pair

given a pair of atom types and the squared inter-atomic separation distance (and a whole bunch of pre-computed coeffecients), this returns the value of the lennard-jones and lk solvation potentials and their derivatives w.r.t. the separation distance

Parameters
[in]dis2- in - atomic separation distance squared
[in]atype1- in - chemical type of atom 1
[in]atype2- in - chemical type of atom 2
[out]atrE- out - atractive lj energy
[out]d_atrE- out - d(atrE)/d(dis)
[out]repE- out - repulsive lj energy
[out]d_repE- out - d(repE)/d(dis)
[out]solvE1- out - lk solvation energy
[out]solvE2- out - lk solvation energy
[out]dsolvE- out - d(solvE1+solvE2)/d(dis)
[in]lj_sigma- in - for atomtypes i and j: (radius_i+radius_j)
[in]lj_r6_coeff- in - precalced coefficient on the (1/dis)**6 term in lj
[in]lj_r12_coeff- in - precalced coefficient on the (1/dis)**12 term in lj
[in]lj_switch_intercept- in - for close contacts calculate lj from a line with this intercept
[in]lj_switch_slope- in - for close contacts calculate lj from a line with this slope
[in]lk_inv_lambda2- in - surprise! it's the 1/(lambda)**2 term in the lk equation
[in]lk_coeff- in - precalculation of all non-distance dependent terms outside of the exponential in the lk equation
[in]lk_min_dis2sigma_value- in - below the min dis2sigma ratio for lk, this value is assigned to the solvation
Author
ctsa (last modified: 10-2003)

References core::scoring::etable::Etable::epsilon(), lj_radius(), core::scoring::etable::Etable::lk_inv_lambda2(), core::scoring::etable::Etable::lk_min_dis2sigma(), core::scoring::etable::Etable::max_dis2(), and core::scoring::etable::Etable::min_dis2().

Referenced by make_pairenergy_table().

void core::scoring::etable::MembEtable::dimension_memb_etable_arrays ( )
private
ObjexxFCL::FArray3D< Real > const& core::scoring::etable::MembEtable::dsolv1 ( ) const
inlineoverridevirtual

Return the solvation derivative table for the desolvation of atom1 by atom2.

Reimplemented from core::scoring::etable::Etable.

References dsolv1_.

ObjexxFCL::FArray3D< Real > const& core::scoring::etable::MembEtable::dsolv2 ( ) const
inline

Return the solvation derivative table that combines atom1 and atom2's desolvations.

References dsolv2_.

void core::scoring::etable::MembEtable::initialize_from_atomset ( chemical::AtomTypeSetCAP  atom_set_in)
private
void core::scoring::etable::MembEtable::input_etable ( ObjexxFCL::FArray3D< Real > &  etable,
std::string const &  label,
std::istream &  in 
)
overridevirtual

: Input Etable: read in etable from a datafile

file first line is <etable> <etable_disbins()> and other lines are <atom type 1> <atomtype 1> <eval bin 1> <eval bin 2>...

Author
sheffler (last modified: mar 19 2006)

Reimplemented from core::scoring::etable::Etable.

References core::scoring::etable::Etable::etable_disbins(), and core::scoring::etable::TR().

Referenced by make_pairenergy_table().

Real core::scoring::etable::MembEtable::lj_radius ( int const  i) const
inlineoverridevirtual

set these up in the ctor

Reimplemented from core::scoring::etable::Etable.

References lj_radius_.

Referenced by calc_etable_value(), and precalc_etable_coefficients().

Real core::scoring::etable::MembEtable::lk_dgfree ( int const  i) const
inlineoverridevirtual

Return the Lazardis Karplus DGFree value for an atom.

Reimplemented from core::scoring::etable::Etable.

References lk_dgfree_.

Referenced by precalc_etable_coefficients().

ObjexxFCL::FArray1D< Real > const& core::scoring::etable::MembEtable::lk_dgrefce ( ) const
inline

References lk_dgrefce_.

Real core::scoring::etable::MembEtable::lk_lambda ( int const  i) const
inlineoverridevirtual

Return the Lazaridis Karplus "lambda" value (correlation distance) for an atom.

Reimplemented from core::scoring::etable::Etable.

References lk_lambda_.

Referenced by precalc_etable_coefficients().

Real core::scoring::etable::MembEtable::lk_volume ( int const  i) const
inlineoverridevirtual

Return the Lazaridis Karplus volume for an atom.

Reimplemented from core::scoring::etable::Etable.

References lk_volume_.

Referenced by precalc_etable_coefficients().

void core::scoring::etable::MembEtable::make_pairenergy_table ( )
private

Make Pair Energy Table: Compute Fast Lookup for vdw and solvation energy.

Several energies are precomputed when fullatom mode is initialized and stored in lookup tables to speed fullatom calculation. Currently pre-computed values are the Lennard-Jones van der Waals approximation (lj) and the Lazaridis-Karplus implicit solvation function (lk). For each of these energies the derivative w.r.t. atom pair separation distance is calculated and stored as well. Note that the lj energy is artificially divided into atractive and repulsive components.

Author
ctsa (last modified: 10-2003)

References core::scoring::etable::Etable::add_long_range_damping(), calc_etable_value(), dsolv1_, dsolv2_, core::scoring::etable::Etable::etable_disbins(), core::scoring::etable::Etable::get_bins_per_A2(), input_etable(), core::scoring::etable::Etable::lk_inv_lambda2(), core::scoring::etable::Etable::long_range_damping_length(), core::scoring::etable::Etable::max_dis(), core::scoring::etable::Etable::max_dis2(), memb_dsolv1_, memb_dsolv2_, memb_solv1_, memb_solv2_, modify_pot(), core::scoring::etable::Etable::n_atomtypes(), core::conformation::membrane::out, output_etable(), precalc_etable_coefficients(), smooth_etables(), solv1_, solv2_, and core::scoring::etable::TR().

Referenced by MembEtable().

virtual Real core::scoring::etable::MembEtable::max_hydrogen_lj_radius ( ) const
inlinevirtual

Returns the maximum lj radius for any hydrogen atom as defined by the input atom-type-set used to create this Etable.

References max_hydrogen_lj_radius_.

virtual Real core::scoring::etable::MembEtable::max_non_hydrogen_lj_radius ( ) const
inlinevirtual

Returns the maximum lj radius for any non-hydrogen atom as defined by the atom-type-set used to create this Etable.

References max_non_hydrogen_lj_radius_.

ObjexxFCL::FArray3D< Real > const& core::scoring::etable::MembEtable::memb_dsolv1 ( ) const
inline

Return the solvation derivative table for the desolvation of atom1 by atom2.

References memb_dsolv1_.

ObjexxFCL::FArray3D< Real > const& core::scoring::etable::MembEtable::memb_dsolv2 ( ) const
inline

return the solvation derivative table that combines atom1 and atom2's desolvations

References memb_dsolv2_.

Real core::scoring::etable::MembEtable::memb_lk_dgfree ( int const  i) const
inline

References memb_lk_dgfree_.

Referenced by precalc_etable_coefficients().

ObjexxFCL::FArray1D< Real > const& core::scoring::etable::MembEtable::memb_lk_dgrefce ( ) const
inline

References memb_lk_dgrefce_.

ObjexxFCL::FArray3D< Real > const& core::scoring::etable::MembEtable::memb_solv1 ( ) const
inline

References memb_solv1_.

ObjexxFCL::FArray3D< Real > const& core::scoring::etable::MembEtable::memb_solv2 ( ) const
inline

References memb_solv2_.

void core::scoring::etable::MembEtable::modify_pot ( )
private

Modify Potential: Modify Etable to better treat 0-0, C-C, and H-H interactions.

The Etables are modified in three ways: (1) the LK solvation energy is set to a constant below 4.2A to avoid shifting the position of the minimum on the LJatr potential. in refined decoys the peak in the C C pair distribution function shifts to around 3.8 A from ~4.0A in native structures; the LJatr potential has a minimum at 4.0A but this shifts towards smaller values because of the LK solvation term, which became increasingly favorable at shorter distances (2) the backbone carbonyl oxygen-carbonyl oxygen LJrep term has been modified to become moderately repulsive at distances less than 3.6A. this is to counteract the favorable LJatr between the atoms (which have radii of ~1.4A and so a minimum at ~2.8A; very few counts are observed in the pdb until around 3.2A) which leads to a significant shift in the O O pair distribution function towards smaller values in refined decoys. the repulsion is a temporary proxy for the lack of explicit electrostatic repulsion in the current force field. (3) a third soft repulsion between non polar hydrogens that was also based on comparison of refined decoy to native pdf's is currently commented out as the effects on packing have not been tested. it was observed that the protons tend to pile up at just beyond the point where the repulsion becomes strong, perhaps due to a general tendency to overcontraction because of long range LJatr interactions not compensated by interactions with solvent (which are of course missing)

Author
ctsa (last modified: 10-2003)

References core::scoring::etable::Etable::atom_set(), core::pack::dunbrack::c, dsolv1_, dsolv2_, core::scoring::etable::Etable::etable_disbins(), memb_dsolv1_, memb_dsolv2_, memb_solv1_, memb_solv2_, solv1_, solv2_, and core::scoring::etable::TR().

Referenced by make_pairenergy_table().

void core::scoring::etable::MembEtable::output_etable ( ObjexxFCL::FArray3D< Real > &  etable,
std::string  label,
std::ostream &  out 
)
overridevirtual

Output Etable: Output etable data in a file in the same format used in input.

File first line is <etable> <etable_disbins()> and other lines are <atom type 1> <atomtype 1> <eval bin 1> <eval bin 2>...

Author
sheffler (last modified: mar 19 2006)

Reimplemented from core::scoring::etable::Etable.

References core::scoring::etable::Etable::etable_disbins(), and core::scoring::etable::Etable::n_atomtypes().

Referenced by make_pairenergy_table().

void core::scoring::etable::MembEtable::precalc_etable_coefficients ( ObjexxFCL::FArray2< Real > &  lj_sigma,
ObjexxFCL::FArray1< Real > &  lk_inv_lambda2,
ObjexxFCL::FArray2< Real > &  lk_coeff,
ObjexxFCL::FArray2< Real > &  memb_lk_coeff,
ObjexxFCL::FArray2< Real > &  lk_min_dis2sigma_value,
ObjexxFCL::FArray2< Real > &  memb_lk_min_dis2sigma_value 
)
private

precalculate non-distance dependent coefficients of energy functions

Parameters
[out]lj_sigma- out - for atomtypes i and j: (radius_i+radius_j)
[out]lj_r6_coeff- out - precalced coefficient on the (1/dis)**6 term in lj
[out]lj_r12_coeff- out - precalced coefficient on the (1/dis)**12 term in lj
[out]lj_switch_intercept- out - for close contacts calculate lj from a line with this intercept
[out]lj_switch_slope- out - for close contacts calculate lj from a line with this slope
[out]lk_inv_lambda2- out - surprise! it's the 1/(lambda)**2 term in the lk equation
[out]lk_coeff- out - precalculation of all non-distance dependent terms outside of the exponential in the lk equation
[out]lk_min_dis2sigma_value- out - below the min dis2sigma ratio for lk, this value is assigned to the solvation
Author
ctsa (last modified: 10-2003)

References core::scoring::etable::Etable::atom_type(), core::scoring::etable::Etable::get_lj_hbond_dis(), core::scoring::etable::Etable::get_lj_hbond_hdis(), core::chemical::AtomType::is_acceptor(), core::chemical::AtomType::is_donor(), core::scoring::rna::chemical_shift::is_polar_hydrogen(), lj_radius(), core::scoring::etable::Etable::lj_use_hbond_radii(), core::scoring::etable::Etable::lj_use_water_radii(), core::scoring::etable::Etable::lj_water_dis(), core::scoring::etable::Etable::lj_water_hdis(), lk_dgfree(), core::scoring::etable::Etable::lk_inv_lambda2(), lk_lambda(), core::scoring::etable::Etable::lk_min_dis2sigma(), lk_volume(), memb_lk_dgfree(), core::scoring::etable::Etable::n_atomtypes(), and core::scoring::etable::Etable::Wradius().

Referenced by make_pairenergy_table().

void core::scoring::etable::MembEtable::smooth_etables ( )
private
ObjexxFCL::FArray3D< Real > const& core::scoring::etable::MembEtable::solv1 ( ) const
inlineoverridevirtual

Provide Constnat Access to Arrays.

Reimplemented from core::scoring::etable::Etable.

References solv1_.

ObjexxFCL::FArray3D< Real > const& core::scoring::etable::MembEtable::solv2 ( ) const
inlineoverridevirtual

Reimplemented from core::scoring::etable::Etable.

References solv2_.

Member Data Documentation

ObjexxFCL::FArray3D< Real > core::scoring::etable::MembEtable::dsolv1_
private
ObjexxFCL::FArray3D< Real > core::scoring::etable::MembEtable::dsolv2_
private
utility::vector1< Real > core::scoring::etable::MembEtable::lj_radius_
private
utility::vector1< Real > core::scoring::etable::MembEtable::lk_dgfree_
private
ObjexxFCL::FArray1D< Real > core::scoring::etable::MembEtable::lk_dgrefce_
private
utility::vector1< Real > core::scoring::etable::MembEtable::lk_lambda_
private
utility::vector1< Real > core::scoring::etable::MembEtable::lk_volume_
private
Real core::scoring::etable::MembEtable::max_hydrogen_lj_radius_
private
Real core::scoring::etable::MembEtable::max_non_hydrogen_lj_radius_
private
ObjexxFCL::FArray3D< Real > core::scoring::etable::MembEtable::memb_dsolv1_
private
ObjexxFCL::FArray3D< Real > core::scoring::etable::MembEtable::memb_dsolv2_
private
utility::vector1< Real > core::scoring::etable::MembEtable::memb_lk_dgfree_
private
ObjexxFCL::FArray1D< Real > core::scoring::etable::MembEtable::memb_lk_dgrefce_
private
ObjexxFCL::FArray3D< Real > core::scoring::etable::MembEtable::memb_solv1_
private
ObjexxFCL::FArray3D< Real > core::scoring::etable::MembEtable::memb_solv2_
private
ObjexxFCL::FArray3D< Real > core::scoring::etable::MembEtable::solv1_
private
ObjexxFCL::FArray3D< Real > core::scoring::etable::MembEtable::solv2_
private

The documentation for this class was generated from the following files: