Rosetta 3.4
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core::scoring::geometric_solvation Namespace Reference

Classes

class  ContextIndependentGeometricSolEnergy
class  ContextIndependentGeometricSolEnergyCreator
class  DatabaseOccSolEne
class  GridInfo
class  WaterWeightGridSet
class  ExactOccludedHbondSolEnergy
class  ExactOccludedHbondSolEnergyCreator
class  GeometricSolEnergy
class  GeometricSolEnergyCreator
class  OccludedHbondSolEnergy
class  OccludedHbondSolEnergy_onebody
class  OccludedHbondSolEnergy_onebodyCreator
class  OccludedHbondSolEnergyCreator

Typedefs

typedef std::map
< hbonds::HBEvalType,
std::vector< std::vector
< std::vector< core::Real >
> > >::const_iterator 
all_water_weights_iterator
typedef std::map
< hbonds::HBEvalType,
core::Real >::const_iterator 
sum_water_weights_iterator

Enumerations

enum  OccFitParam {
  OccFitParam_amp = 1, OccFitParam_dist_mu, OccFitParam_twice_dist_sigma_sq, OccFitParam_cos_angle_mu,
  OccFitParam_twice_cos_angle_sigma_sq, OccFitParam_max_sq_dist, OccFitParam_min_cos_angle, OccFitParam_num_params = OccFitParam_min_cos_angle
}

Functions

static basic::Tracer tr ("core.scoring.DatabaseOccSolEne")
void add_to_individual_sol_energies (pose::Pose &input_pose, core::Size const polar_resnum, core::Size const polar_atomno, core::scoring::etable::EtableOP etable_ptr, GridInfo const &grid_info, core::Real const &grid_constant, std::vector< std::vector< std::vector< core::Real > > > const &water_weights, std::vector< std::vector< std::vector< bool > > > &occluded_sites, bool const hydrogens_can_occlude, bool const pairwise_additive, bool const pairwise_additive_output, utility::vector1< core::Real > &residue_energies)
core::Real compute_exact_geosol (pose::Pose &input_pose, bool const hydrogens_can_occlude, bool const pairwise_additive, bool const pairwise_additive_output, utility::vector1< core::Real > &residue_energies)

Variables

core::Real const geosol_kT = { 0.593 }
core::Real const max_possible_LK = { -5 }
core::Real const LK_MATCHING_WEIGHT_EXACT = { 0.387829 }
core::Real const SKIP_HBONDER_CUT = { -0.1 }
core::Real const LK_MATCHING_WEIGHT_OLD_EXACT = { 0.23968 }
Vector dummy_deriv_vector_
core::Real const MIN_OCC_ENERGY = { 0.01 }

Typedef Documentation

typedef std::map< hbonds::HBEvalType, std::vector < std::vector < std::vector <core::Real> > > >::const_iterator core::scoring::geometric_solvation::all_water_weights_iterator

Enumeration Type Documentation

Enumerator:
OccFitParam_amp 
OccFitParam_dist_mu 
OccFitParam_twice_dist_sigma_sq 
OccFitParam_cos_angle_mu 
OccFitParam_twice_cos_angle_sigma_sq 
OccFitParam_max_sq_dist 
OccFitParam_min_cos_angle 
OccFitParam_num_params 

Function Documentation

void core::scoring::geometric_solvation::add_to_individual_sol_energies ( pose::Pose input_pose,
core::Size const  polar_resnum,
core::Size const  polar_atomno,
core::scoring::etable::EtableOP  etable_ptr,
GridInfo const &  grid_info,
core::Real const &  grid_constant,
std::vector< std::vector< std::vector< core::Real > > > const &  water_weights,
std::vector< std::vector< std::vector< bool > > > &  occluded_sites,
bool const  hydrogens_can_occlude,
bool const  pairwise_additive,
bool const  pairwise_additive_output,
utility::vector1< core::Real > &  residue_energies 
)
core::Real core::scoring::geometric_solvation::compute_exact_geosol ( pose::Pose input_pose,
bool const  hydrogens_can_occlude,
bool const  pairwise_additive,
bool const  pairwise_additive_output,
utility::vector1< core::Real > &  residue_energies 
)
static basic::Tracer core::scoring::geometric_solvation::tr ( "core.scoring.DatabaseOccSolEne"  ) [static]

Variable Documentation

Referenced by compute_exact_geosol().

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