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Namespaces | Functions
magnesium Namespace Reference

Namespaces

 montecarlo
 

Functions

BooleanOptionKey const magnesium ("magnesium")
 
BooleanOptionKey const scan ("magnesium:scan")
 
IntegerVectorOptionKey const mg_res ("magnesium:mg_res")
 
BooleanOptionKey const minimize_during_scoring ("magnesium:minimize_during_scoring")
 
ResidueChainVectorOptionKey const ligand_res ("magnesium:ligand_res")
 
IntegerVectorOptionKey const pose_ligand_res ("magnesium:pose_ligand_res")
 
BooleanOptionKey const lores_scan ("magnesium:lores_scan")
 
RealOptionKey const xyz_step ("magnesium:xyz_step")
 
RealOptionKey const score_cut ("magnesium:score_cut")
 
RealOptionKey const score_cut_PDB ("magnesium:score_cut_PDB")
 
BooleanOptionKey const integration_test ("magnesium:integration_test")
 
BooleanOptionKey const tether_to_closest_res ("magnesium:tether_to_closest_res")
 
BooleanOptionKey const fixup ("magnesium:fixup")
 
BooleanOptionKey const pack_water_hydrogens ("magnesium:pack_water_hydrogens")
 
BooleanOptionKey const hydrate ("magnesium:hydrate")
 
BooleanOptionKey const monte_carlo ("magnesium:monte_carlo")
 
BooleanOptionKey const scored_hydrogen_sampling ("magnesium:scored_hydrogen_sampling")
 
BooleanOptionKey const all_hydration_frames ("magnesium:all_hydration_frames")
 
BooleanOptionKey const leave_other_waters ("magnesium:leave_other_waters")
 
BooleanOptionKey const minimize ("magnesium:minimize")
 
RealOptionKey const minimize_mg_coord_constraint_distance ("magnesium:minimize_mg_coord_constraint_distance")
 

Function Documentation

BooleanOptionKey const magnesium::all_hydration_frames ( "magnesium:all_hydration_frames"  )

Referenced by main(), and mg_modeler_test().

BooleanOptionKey const magnesium::fixup ( "magnesium:fixup"  )

Referenced by main(), and mg_modeler_test().

BooleanOptionKey const magnesium::hydrate ( "magnesium:hydrate"  )

Referenced by main(), and mg_modeler_test().

BooleanOptionKey const magnesium::integration_test ( "magnesium:integration_test"  )

Referenced by main(), and mg_modeler_test().

BooleanOptionKey const magnesium::leave_other_waters ( "magnesium:leave_other_waters"  )

Referenced by main(), and mg_modeler_test().

ResidueChainVectorOptionKey const magnesium::ligand_res ( "magnesium:ligand_res"  )

Referenced by main(), and mg_modeler_test().

BooleanOptionKey const magnesium::lores_scan ( "magnesium:lores_scan"  )

Referenced by main(), and mg_modeler_test().

BooleanOptionKey const magnesium::magnesium ( "magnesium"  )
IntegerVectorOptionKey const magnesium::mg_res ( "magnesium:mg_res"  )

Referenced by main(), and mg_modeler_test().

BooleanOptionKey const magnesium::minimize ( "magnesium:minimize"  )

Referenced by main(), and mg_modeler_test().

BooleanOptionKey const magnesium::minimize_during_scoring ( "magnesium:minimize_during_scoring"  )

Referenced by main(), and mg_modeler_test().

RealOptionKey const magnesium::minimize_mg_coord_constraint_distance ( "magnesium:minimize_mg_coord_constraint_distance"  )

Referenced by main(), and mg_modeler_test().

BooleanOptionKey const magnesium::monte_carlo ( "magnesium:monte_carlo"  )

Referenced by main(), and mg_modeler_test().

BooleanOptionKey const magnesium::pack_water_hydrogens ( "magnesium:pack_water_hydrogens"  )

Referenced by main(), and mg_modeler_test().

IntegerVectorOptionKey const magnesium::pose_ligand_res ( "magnesium:pose_ligand_res"  )

Referenced by main(), and mg_modeler_test().

BooleanOptionKey const magnesium::scan ( "magnesium:scan"  )

Referenced by main().

RealOptionKey const magnesium::score_cut ( "magnesium:score_cut"  )

Referenced by main(), and mg_modeler_test().

RealOptionKey const magnesium::score_cut_PDB ( "magnesium:score_cut_PDB"  )

Referenced by main(), and mg_modeler_test().

BooleanOptionKey const magnesium::scored_hydrogen_sampling ( "magnesium:scored_hydrogen_sampling"  )

Referenced by main(), and mg_modeler_test().

BooleanOptionKey const magnesium::tether_to_closest_res ( "magnesium:tether_to_closest_res"  )

Referenced by main(), and mg_modeler_test().

RealOptionKey const magnesium::xyz_step ( "magnesium:xyz_step"  )

Referenced by main(), and mg_modeler_test().