8 #ifndef IMPATOM_FORCE_FIELD_PARAMETERS_H
9 #define IMPATOM_FORCE_FIELD_PARAMETERS_H
16 IMPATOM_BEGIN_NAMESPACE
35 void add_well_depths(
Hierarchy mhd)
const;
46 type1_(type1), type2_(type2), bond_type_(bond_type) {}
51 Float get_radius(
const String& force_field_atom_type)
const;
52 Float get_epsilon(
const String& force_field_atom_type)
const;
53 virtual String get_force_field_atom_type(
Atom atom)
const;
59 typedef std::pair<std::string, double> ChargePair;
60 typedef std::map<AtomType, ChargePair > AtomTypeMap;
64 std::map<ResidueType, AtomTypeMap> atom_res_type_2_force_field_atom_type_;
67 std::map<ResidueType, base::Vector<Bond> > residue_bonds_;
71 std::map<String, FloatPair > force_field_2_vdW_;
74 WarningContext warn_context_;