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bondOrderAssignment.h
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#ifndef BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H
#define BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H
#ifndef BALL_COMMON_GLOBAL_H
# include <BALL/COMMON/global.h>
#endif
#ifndef BALL_DATATYPE_HASHMAP_H
# include <BALL/DATATYPE/hashMap.h>
#endif
#ifndef BALL_STRUCTURE_BONDORDERS_PARTIALBONDORDERASSIGNMENT_H
# include <BALL/STRUCTURE/BONDORDERS/partialBondOrderAssignment.h>
#endif
namespace BALL
{
class AssignBondOrderProcessor;
class AtomContainer;
class Atom;
class Bond;
class BALL_EXPORT BondOrderAssignment
: public PartialBondOrderAssignment
{
friend class AssignBondOrderProcessor;
public:
// Default constructor
BondOrderAssignment(AssignBondOrderProcessor* abop);
// Destructor
virtual ~BondOrderAssignment();
//
void clear();
bool apply();
//
int getNumberOfNodeExpansions() const {return node_expansions;}
//
int getQueueSize() const {return queue_size;}
// denotes whether the problem could be solved or not
bool valid;
// the result : the set of bond orders for _ALL_ original bonds
HashMap<Bond*, int> bond_order_map;
// the result part2: the atoms with n additional hydrogens
HashMap<Atom*, int> number_of_virtual_hydrogens;
// the virtual atoms and bonds that should be deleted when the next
// solution is applied
vector<Atom*> atoms_to_delete;
//vector<Bond*> bonds_to_delete;
float total_charge;
int node_expansions;
int queue_size;
AtomContainer* ac;
};
}
#endif // BALL_STRUCTURE_BONDORDERS_BONDORDERASSIGNMENT_H
global.h
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AssignBondOrderProcessor
Assignment of bond orders from topology information.
Definition assignBondOrderProcessor.h:90
BALL::AtomContainer
Definition atomContainer.h:32
BALL::Atom
Definition atom.h:90
BALL::BondOrderAssignment::apply
bool apply()
Apply the solution to the AtomContainer.
BALL::BondOrderAssignment::AssignBondOrderProcessor
friend class AssignBondOrderProcessor
Definition bondOrderAssignment.h:33
BALL::BondOrderAssignment::getQueueSize
int getQueueSize() const
Definition bondOrderAssignment.h:52
BALL::BondOrderAssignment::total_charge
float total_charge
Definition bondOrderAssignment.h:68
BALL::BondOrderAssignment::queue_size
int queue_size
Definition bondOrderAssignment.h:70
BALL::BondOrderAssignment::~BondOrderAssignment
virtual ~BondOrderAssignment()
BALL::BondOrderAssignment::atoms_to_delete
vector< Atom * > atoms_to_delete
Definition bondOrderAssignment.h:65
BALL::BondOrderAssignment::node_expansions
int node_expansions
Definition bondOrderAssignment.h:69
BALL::BondOrderAssignment::getNumberOfNodeExpansions
int getNumberOfNodeExpansions() const
Definition bondOrderAssignment.h:49
BALL::BondOrderAssignment::bond_order_map
HashMap< Bond *, int > bond_order_map
Definition bondOrderAssignment.h:58
BALL::BondOrderAssignment::valid
bool valid
Definition bondOrderAssignment.h:55
BALL::BondOrderAssignment::clear
void clear()
BALL::BondOrderAssignment::number_of_virtual_hydrogens
HashMap< Atom *, int > number_of_virtual_hydrogens
Definition bondOrderAssignment.h:61
BALL::BondOrderAssignment::ac
AtomContainer * ac
Definition bondOrderAssignment.h:72
BALL::BondOrderAssignment::BondOrderAssignment
BondOrderAssignment(AssignBondOrderProcessor *abop)
BALL::Bond
Definition bond.h:57
BALL::HashMap
HashMap class based on the STL map (containing serveral convenience functions).
Definition hashMap.h:74
BALL::PartialBondOrderAssignment::abop
AssignBondOrderProcessor * abop
Definition partialBondOrderAssignment.h:110
BALL::PartialBondOrderAssignment::PartialBondOrderAssignment
PartialBondOrderAssignment(AssignBondOrderProcessor *parent)
hashMap.h
BALL
Definition constants.h:13
partialBondOrderAssignment.h