5#ifndef BALL_STRUCTURE_ATOMTYPER_H
6#define BALL_STRUCTURE_ATOMTYPER_H
8#ifndef BALL_DATATYPE_HASHSET_H
12#ifndef BALL_DATATYPE_STRINGHASHMAP_H
#define BALL_CREATE(name)
vector< HashSet< Atom * > > aromatic_rings_
vector< HashSet< Atom * > > rings_
void setRings(const vector< HashSet< Atom * > > &rings)
vector< vector< String > > fields_
StringHashMap< vector< Position > > element_to_rules_
bool setup(const String &filename)
Setup with the given line based file with SMARTS expressions.
virtual void assignTo(System &s)
virtual bool specificSetup_()
static StringHashMap< float > rule_times
void assignTo(Molecule &mol)
Size number_expected_fields_
virtual void assignSpecificValues_(Atom &)
void setAromaticRings(const vector< HashSet< Atom * > > &rings)