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#include "atom.h"
JACAtomsXYZR::JACAtomsXYZR(const float *xyzr,
unsigned int count,
const unsigned int *selected,
unsigned int sel_mask)
: _xyzr(xyzr),
_count(count),
_selected(selected),
_sel_mask(sel_mask)
{
}
unsigned int JACAtomsXYZR::GetCount() const
{
return _count;
}
bool JACAtomsXYZR::IsSelected(unsigned int i) const
{
return !_selected || (_selected[i] & _sel_mask);
}
//const float *JACAtomsXYZR::GetCoord(unsigned int i) const
//{
// return &_xyzr[i*4];
//}
const float*JACAtomsXYZR::GetCoord(unsigned int i) const
{
return &_xyzr[i*4];
}
float JACAtomsXYZR::GetRadius(unsigned int i) const
{
return _xyzr[i*4+3];
}
JACAtomsXYZROTE::JACAtomsXYZROTE(const float *xyzr,
unsigned int count,
const float *occupancy,
const float *bfactor,
const unsigned short *element,
const unsigned int *selected,
unsigned int sel_mask)
: JACAtomsXYZR(xyzr, count, selected, sel_mask),
_occupancy(occupancy),
_bfactor(bfactor),
_element(element)
{
}
float JACAtomsXYZROTE::GetOccupancy(unsigned int i) const
{
return _occupancy[i];
}
float JACAtomsXYZROTE::GetBFactor(unsigned int i) const
{
return _bfactor[i];
}
unsigned short JACAtomsXYZROTE::GetElement(unsigned int i) const
{
return _element[i];
}
JACAtomsMerge::JACAtomsMerge(const JACAtomsBase &atoms1,
const JACAtomsBase &atoms2)
: _atoms1(atoms1),
_atoms2(atoms2)
{
}
unsigned int JACAtomsMerge::GetCount() const
{
return _atoms1.GetCount() + _atoms2.GetCount();
}
bool JACAtomsMerge::IsSelected(unsigned int i) const
{
if (i<_atoms1.GetCount())
return _atoms1.IsSelected(i);
return _atoms2.IsSelected(i);
}
//const float *JACAtomsMerge::GetCoord(unsigned int i) const
//{
// if (i<_atoms1.GetCount())
// return _atoms1.GetCoord(i);
// return _atoms2.GetCoord(i);
//}
const float*JACAtomsMerge::GetCoord(unsigned int i) const
{
if (i<_atoms1.GetCount())
return _atoms1.GetCoord(i);
return _atoms2.GetCoord(i);
}
float JACAtomsMerge::GetRadius(unsigned int i) const
{
if (i<_atoms1.GetCount())
return _atoms1.GetRadius(i);
return _atoms2.GetRadius(i);
}
float JACAtomsMerge::GetOccupancy(unsigned int i) const
{
if (i<_atoms1.GetCount())
return _atoms1.GetOccupancy(i);
return _atoms2.GetOccupancy(i);
}
float JACAtomsMerge::GetBFactor(unsigned int i) const
{
if (i<_atoms1.GetCount())
return _atoms1.GetBFactor(i);
return _atoms2.GetBFactor(i);
}
unsigned short JACAtomsMerge::GetElement(unsigned int i) const
{
if (i<_atoms1.GetCount())
return _atoms1.GetElement(i);
return _atoms2.GetElement(i);
}
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