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class AtomHashGrid3BoxIterator
{
%TypeHeaderCode
#include <BALL/DATATYPE/hashGrid.h>
#include <BALL/KERNEL/atom.h>
using AtomHashGridBox3 = HashGridBox3<Atom*>;
using AtomHashGrid3BoxIterator = HashGridBox3<Atom*>::BoxIterator;
%End
AtomHashGrid3BoxIterator& __iter__();
%MethodCode
sipRes = sipCpp;
%End
AtomHashGridBox3& __next__();
%MethodCode
if(sipCpp->isEnd())
{
PyErr_SetNone(PyExc_StopIteration);
return NULL;
}
sipRes = &**sipCpp;
++*sipCpp;
%End
};
class AtomHashGrid3BoxDataIterator
{
%TypeHeaderCode
#include <BALL/DATATYPE/hashGrid.h>
#include <BALL/KERNEL/atom.h>
using AtomHashGridBox3 = HashGridBox3<Atom*>;
using AtomHashGrid3BoxDataIterator = HashGridBox3<Atom*>::DataIterator;
%End
AtomHashGrid3BoxDataIterator& __iter__();
%MethodCode
sipRes = sipCpp;
%End
Atom& __next__();
%MethodCode
if(sipCpp->isEnd())
{
PyErr_SetNone(PyExc_StopIteration);
return NULL;
}
sipRes = **sipCpp;
++*sipCpp;
%End
};
class AtomHashGridBox3
{
%TypeHeaderCode
#include <BALL/DATATYPE/hashGrid.h>
#include <BALL/KERNEL/atom.h>
using AtomHashGridBox3 = HashGridBox3<Atom*>;
%End
public:
AtomHashGridBox3(AtomHashGrid3* parent);
~AtomHashGridBox3();
void clear();
void destroy();
Size getSize() const;
void insert(Atom*);
bool remove(Atom*);
bool removeAll(Atom*);
bool operator == (const AtomHashGridBox3) const;
bool operator != (const AtomHashGridBox3) const;
bool has(Atom*) const;
bool isEmpty() const;
bool isValid() const;
AtomHashGrid3BoxIterator iterboxes();
%MethodCode
return BALL_CONVERT_FROM_INSTANCE(new AtomHashGrid3BoxIterator(sipCpp->beginBox()), AtomHashGrid3BoxIterator, Py_None);
%End
AtomHashGrid3BoxDataIterator iterdata();
%MethodCode
return BALL_CONVERT_FROM_INSTANCE(new AtomHashGrid3BoxDataIterator(sipCpp->beginData()), AtomHashGrid3BoxDataIterator, Py_None);
%End
};
class AtomHashGrid3
{
%TypeHeaderCode
#include <BALL/DATATYPE/hashGrid.h>
#include <BALL/KERNEL/atom.h>
using AtomHashGrid3 = HashGrid3<Atom*>;
%End
public:
AtomHashGrid3();
AtomHashGrid3(const Vector3, Size, Size,
Size, float, float, float);
AtomHashGrid3(const Vector3, Size, Size,
Size, float);
AtomHashGrid3(const Vector3, const Vector3, float);
AtomHashGrid3(const AtomHashGrid3, bool);
virtual void clear();
void clear(Position, Position, Position);
void clear(const Vector3);
void destroy();
void destroy(Position, Position, Position);
void destroy(const Vector3);
void set(const Vector3, const Vector3,
Size, Size, Size);
void set(const Vector3, float, Size);
void set(const AtomHashGrid3, bool);
void get(Vector3, Vector3, Size, Size, Size) const;
void get(AtomHashGrid3, bool) const;
Size countNonEmptyBoxes() const;
Size getSize() const;
Vector3& getOrigin();
Vector3& getUnit();
Size getSizeX() const;
Size getSizeY() const;
Size getSizeZ() const;
AtomHashGridBox3* getBox(Position, Position, Position);
AtomHashGridBox3* getBox(const Vector3);
bool getIndices(const AtomHashGridBox3, Position& /Out/, Position& /Out/, Position& /Out/) const;
void insert(Position, Position, Position, Atom*);
void insert(const Vector3, Atom*);
bool remove(Position, Position, Position, Atom*);
bool remove(const Vector3, Atom*);
bool operator == (const AtomHashGrid3) const;
bool operator != (const AtomHashGrid3) const;
bool isEmpty() const;
virtual bool isValid() const;
const Atom& getClosestItem(const Vector3& /In/, Size) const;
%MethodCode
Atom* const* atom_ptr_ptr = sipCpp->getClosestItem(*a0, a1);
sipRes = &(**atom_ptr_ptr);
%End
static float calculateMinSpacing(LongIndex, const Vector3);
};
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