Collaboration diagram for Scine::StructurePreparation::AminoAcidCategorizer:

Public Attributes
std::vector< std::string >	acids = {"ASP", "GLU", "CYS", "TYR"}

std::vector< std::string >	bases = {"ARG", "HIS", "LYS"}

std::vector< std::string >	critialAtomTypes = {"OD2", "OE2", "SG", "OH", "NH1", "NE2", "NZ"}

std::map< std::string, double >	modelPkaMap

std::map< std::string, std::string >	functionalGroups

Member Data Documentation

std::map<std::string, std::string> Scine::StructurePreparation::AminoAcidCategorizer::functionalGroups

Initial value:

= {{"ASP", "COOH"},   {"GLU", "COOH"}, {"CYS", "SH"},
                                                         {"TYR", "Phenol"}, {"ARG", "NH3"},  {"HIS", "Imidazole"},
                                                         {"LYS", "NH3"}}

std::map<std::string, double> Scine::StructurePreparation::AminoAcidCategorizer::modelPkaMap

Initial value:

= {{"ASP", 4.0}, {"GLU", 4.4}, {"CYS", 9.5}, {"TYR", 9.6},

{"ARG", 12.0}, {"HIS", 7.0}, {"LYS", 10.4}}

The documentation for this struct was generated from the following file:

src/Swoose/Swoose/StructurePreparation/ProteinStructures.h

Public Attributes

Member Data Documentation