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SimpleCycpepPredictApplication.hh File Reference

Application-level code for the simple_cycpep_predict app. More...

#include <protocols/cyclic_peptide_predict/SimpleCycpepPredictApplication.fwd.hh>
#include <protocols/cyclic_peptide_predict/HierarchicalHybridJD_JobResultsSummary.fwd.hh>
#include <core/pose/Pose.fwd.hh>
#include <core/types.hh>
#include <protocols/generalized_kinematic_closure/GeneralizedKIC.fwd.hh>
#include <protocols/cyclic_peptide/DeclareBond.fwd.hh>
#include <protocols/denovo_design/movers/FastDesign.fwd.hh>
#include <protocols/filters/BasicFilters.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>
#include <core/chemical/ResidueType.fwd.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/scoring/Ramachandran.hh>
#include <core/io/silent/SilentStruct.fwd.hh>
#include <utility/VirtualBase.hh>
#include <utility/vector1.hh>
#include <utility/fixedsizearray1.hh>
#include <cstdio>
#include <map>

Classes

class  protocols::cyclic_peptide_predict::SimpleCycpepPredictApplication
 Application-level code for simple_cycpep_predict application. More...
 

Namespaces

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

Macros

#define SimpleCycpepPredictApplication_PEPBOND_LENGTH   1.328685
 
#define SimpleCycpepPredictApplication_PEPBOND_C_ANGLE   2.02807246864
 
#define SimpleCycpepPredictApplication_PEPBOND_N_ANGLE   2.12406564732
 
#define SimpleCycpepPredictApplication_DISULFBOND_LENGTH   2.02
 
#define SimpleCycpepPredictApplication_DISULFBOND_ANGLE   1.83259571459
 

Enumerations

enum  protocols::cyclic_peptide_predict::SCPA_cyclization_type {
  protocols::cyclic_peptide_predict::SCPA_n_to_c_amide_bond = 1, protocols::cyclic_peptide_predict::SCPA_terminal_disulfide, protocols::cyclic_peptide_predict::SCPA_nterm_isopeptide_lariat, protocols::cyclic_peptide_predict::SCPA_cterm_isopeptide_lariat,
  protocols::cyclic_peptide_predict::SCPA_sidechain_isopeptide, protocols::cyclic_peptide_predict::SCPA_invalid_type, protocols::cyclic_peptide_predict::SCPA_number_of_types = SCPA_invalid_type
}
 An enum for the cyclization type. More...
 

Detailed Description

Application-level code for the simple_cycpep_predict app.

This application predicts structures of simple backbone-cyclized peptides made of alpha-, beta-, or gamma-amino acids (of any chirality) using generalized kinematic closure (GenKIC) for cyclization, and enforcing user-defined requiresments for numbers of mainchain hydrogen bonds.

Author
Vikram K. Mulligan, Baker laboratory (vmull.nosp@m.ig@u.nosp@m.w.edu)

Macro Definition Documentation

#define SimpleCycpepPredictApplication_DISULFBOND_ANGLE   1.83259571459
#define SimpleCycpepPredictApplication_DISULFBOND_LENGTH   2.02
#define SimpleCycpepPredictApplication_PEPBOND_C_ANGLE   2.02807246864
#define SimpleCycpepPredictApplication_PEPBOND_LENGTH   1.328685
#define SimpleCycpepPredictApplication_PEPBOND_N_ANGLE   2.12406564732