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7 #ifndef BALL_MOLMEC_MMFF94_PROCESSORS_H
8 #define BALL_MOLMEC_MMFF94_PROCESSORS_H
10 #ifndef BALL_MOLMEC_MMFF94_MMFF94PARAMETERS_H
14 #ifndef BALL_DATATYPE_HASHSET_H
18 #ifndef BALL_DATATYPE_STRINGHASHMAP_H
22 #ifndef BALL_KERNEL_BOND_H
26 #ifndef BALL_STRUCTURE_ATOMTYPER_H
36 class MMFF94ESParameters;
158 #endif // BALL_MOLMEC_MMFF94_PROCESSORS_H
virtual bool setupSymbolsToTypes(Parameters &p, const String §ion)
Read the matching from ID to numerical type from MFFSYMB.PAR.
bool assignAromaticType_5_(Atom &atom, Position L5, bool anion, bool cation)
virtual bool setupAromaticTypes(Parameters &p, const String §ion)
Read the matching from general ID to ID in aromatic rings.
void assignFormalCharge(Atom &atom)
virtual void assignTo(System &s)
HashMap class based on the STL map (containing serveral convenience functions)
HashMap< String, float > types_to_charges_
void setAromaticRings(const vector< HashSet< Atom * > > &rings)
void collectHeteroAtomTypes(const MMFF94AtomTypes &atom_types)
void setESParameters(const MMFF94ESParameters &es)
const HashSet< Atom * > & getUnassignedAtoms()
StringHashMap< Position > id_to_type_
MMFF94AtomTypes * atom_types_
virtual bool setupHydrogenTypes(Parameters &p, const String §ion)
Read the hydrogen matching from MMFFHDEF.PAR.
HashSet< String > cation_atoms_
HashSet< String > rule_types_
HashSet< Atom * > unassigned_atoms_
const MMFF94ESParameters * es_parameters_
HashSet< Position > hetero_atom_types_
void setup(const String &filename)
StringHashMap< String > partner_type_to_htype_
#define BALL_CREATE(name)
HashMap< String, AromaticType > aromatic_types_5_map_
vector< HashSet< Atom * > > aromatic_rings_
void assignPartialCharges_()