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metrics.hh File Reference
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <utility/vector1.hh>
#include <protocols/antibody/AntibodyInfo.hh>
#include <protocols/analysis/InterfaceAnalyzerMover.hh>

Classes

struct  protocols::antibody::ParatopeMetric< T >
 Convenience struct for passing around paratope data, including individual data for cdrs. CDRs not present default to 0. Templates are used mainly to have core::Size/ Real or string values. More...
 

Namespaces

 protocols
 The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
 
 protocols::antibody
 

Functions

vector1< Realprotocols::antibody::vl_vh_orientation_coords (const core::pose::Pose &pose_in, const AntibodyInfo &ab_info)
 calculate the VH_VL packing angle from 2 sheet definitions on each antibody chain More...
 
core::Real protocols::antibody::kink_RD_Hbond (const core::pose::Pose &pose, const protocols::antibody::AntibodyInfo &ab_info)
 
core::Real protocols::antibody::kink_bb_Hbond (const core::pose::Pose &pose, const protocols::antibody::AntibodyInfo &ab_info)
 
core::Real protocols::antibody::kink_Trp_Hbond (const core::pose::Pose &pose, const protocols::antibody::AntibodyInfo &ab_info)
 
std::pair< core::Real, core::Realprotocols::antibody::kink_dihedral (const core::pose::Pose &pose, const protocols::antibody::AntibodyInfo &ab_info, bool debug)
 
std::pair< ParatopeMetric
< core::Real >, ParatopeMetric
< core::Real > > 
protocols::antibody::paratope_sasa (const core::pose::Pose &pose, const AntibodyInfo &ab_info, bool include_de_loop=false)
 calculate the SASA of the antibody paratope. Returns all and hydrophobic components. More...
 
ParatopeMetric< core::SSizeprotocols::antibody::paratope_charge (core::pose::Pose const &pose, const protocols::antibody::AntibodyInfo &abinfo, bool include_de_loop=false)
 calculate the net charge of the paratope More...
 
core::SSize protocols::antibody::pose_charge (core::pose::Pose const &pose)
 calculate the net charge of the antibody More...
 
core::Real protocols::antibody::cdr_energy (core::pose::Pose const &pose, AntibodyInfoCOP ab_info, core::scoring::ScoreFunctionCOP scorefxn, CDRNameEnum const &cdr)
 calculate dSASA of the paratope and antigen using result of InterfaceAnalyzerMover More...
 
core::Real protocols::antibody::cdr_CN_anchor_distance (core::pose::Pose const &pose, AntibodyInfoCOP ab_info, CDRNameEnum const &cdr)
 Calculate the distance between the carbon and nitrogen of each residue before and after the CDR respectively. More...
 
vector1< Realprotocols::antibody::cdr_backbone_rmsds (core::pose::Pose &p1, core::pose::Pose const &p2, AntibodyInfoOP const a1, AntibodyInfoOP const a2, core::Size aln_thresh=10)
 Align two sequence matching antibodies and calculate CDR rmsds (add OCD), then store in scores. More...