/usr/include/BALL/STRUCTURE/BONDORDERS/bondOrderAssignment.h is in libball1.4-dev 1.4.3~beta1-4.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 | #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;
/** \brief A solution to the bond order assignment problem.
*
* This class represents a full bond order assignment as it
* is generated by the \link AssignBondOrderProcessor AssignBondOrderProcessor \endlink
* through a \link BondOrderAssignmentStrategy BondOrderAssignmentStrategy \endlink.
*
*/
class BALL_EXPORT BondOrderAssignment
: public PartialBondOrderAssignment
{
friend class AssignBondOrderProcessor;
public:
// Default constructor
BondOrderAssignment(AssignBondOrderProcessor* abop);
// Destructor
virtual ~BondOrderAssignment();
//
void clear();
/// Apply the solution to the AtomContainer
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
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