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nbin_ssa.h
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Fri, Jun 7, 07:27

nbin_ssa.h
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/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifdef NBIN_CLASS
NBinStyle(ssa,
NBinSSA,
NB_SSA)
#else
#ifndef LMP_NBIN_SSA_H
#define LMP_NBIN_SSA_H
#include "nbin_standard.h"
namespace LAMMPS_NS {
class NBinSSA : public NBinStandard {
public:
int gairhead_ssa[8]; // index of 1st ghost atom in each AIR
// Bounds of the local atoms in the binhead array
int lbinxlo; // lowest local bin x-dim coordinate
int lbinylo; // lowest local bin y-dim coordinate
int lbinzlo; // lowest local bin z-dim coordinate
int lbinxhi; // highest local bin x-dim coordinate
int lbinyhi; // highest local bin y-dim coordinate
int lbinzhi; // highest local bin z-dim coordinate
NBinSSA(class LAMMPS *);
~NBinSSA();
void bin_atoms_setup(int);
void bin_atoms();
bigint memory_usage();
inline
int coord2bin(const double & x,const double & y,const double & z) const
{
int ix,iy,iz;
if (x >= bboxhi_[0])
ix = static_cast<int> ((x-bboxhi_[0])*bininvx) + nbinx;
else if (x >= bboxlo_[0]) {
ix = static_cast<int> ((x-bboxlo_[0])*bininvx);
ix = MIN(ix,nbinx-1);
} else
ix = static_cast<int> ((x-bboxlo_[0])*bininvx) - 1;
if (y >= bboxhi_[1])
iy = static_cast<int> ((y-bboxhi_[1])*bininvy) + nbiny;
else if (y >= bboxlo_[1]) {
iy = static_cast<int> ((y-bboxlo_[1])*bininvy);
iy = MIN(iy,nbiny-1);
} else
iy = static_cast<int> ((y-bboxlo_[1])*bininvy) - 1;
if (z >= bboxhi_[2])
iz = static_cast<int> ((z-bboxhi_[2])*bininvz) + nbinz;
else if (z >= bboxlo_[2]) {
iz = static_cast<int> ((z-bboxlo_[2])*bininvz);
iz = MIN(iz,nbinz-1);
} else
iz = static_cast<int> ((z-bboxlo_[2])*bininvz) - 1;
return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo);
}
inline
int coord2bin(const double & x,const double & y,const double & z, int* i) const
{
int ix,iy,iz;
if (x >= bboxhi_[0])
ix = static_cast<int> ((x-bboxhi_[0])*bininvx) + nbinx;
else if (x >= bboxlo_[0]) {
ix = static_cast<int> ((x-bboxlo_[0])*bininvx);
ix = MIN(ix,nbinx-1);
} else
ix = static_cast<int> ((x-bboxlo_[0])*bininvx) - 1;
if (y >= bboxhi_[1])
iy = static_cast<int> ((y-bboxhi_[1])*bininvy) + nbiny;
else if (y >= bboxlo_[1]) {
iy = static_cast<int> ((y-bboxlo_[1])*bininvy);
iy = MIN(iy,nbiny-1);
} else
iy = static_cast<int> ((y-bboxlo_[1])*bininvy) - 1;
if (z >= bboxhi_[2])
iz = static_cast<int> ((z-bboxhi_[2])*bininvz) + nbinz;
else if (z >= bboxlo_[2]) {
iz = static_cast<int> ((z-bboxlo_[2])*bininvz);
iz = MIN(iz,nbinz-1);
} else
iz = static_cast<int> ((z-bboxlo_[2])*bininvz) - 1;
i[0] = ix - mbinxlo;
i[1] = iy - mbinylo;
i[2] = iz - mbinzlo;
return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo);
}
inline
int coord2bin(const double & x,const double & y,const double & z, int &ixo, int &iyo, int &izo) const
{
int ix,iy,iz;
if (x >= bboxhi_[0])
ix = static_cast<int> ((x-bboxhi_[0])*bininvx) + nbinx;
else if (x >= bboxlo_[0]) {
ix = static_cast<int> ((x-bboxlo_[0])*bininvx);
ix = MIN(ix,nbinx-1);
} else
ix = static_cast<int> ((x-bboxlo_[0])*bininvx) - 1;
if (y >= bboxhi_[1])
iy = static_cast<int> ((y-bboxhi_[1])*bininvy) + nbiny;
else if (y >= bboxlo_[1]) {
iy = static_cast<int> ((y-bboxlo_[1])*bininvy);
iy = MIN(iy,nbiny-1);
} else
iy = static_cast<int> ((y-bboxlo_[1])*bininvy) - 1;
if (z >= bboxhi_[2])
iz = static_cast<int> ((z-bboxhi_[2])*bininvz) + nbinz;
else if (z >= bboxlo_[2]) {
iz = static_cast<int> ((z-bboxlo_[2])*bininvz);
iz = MIN(iz,nbinz-1);
} else
iz = static_cast<int> ((z-bboxlo_[2])*bininvz) - 1;
ixo = ix - mbinxlo;
iyo = iy - mbinylo;
izo = iz - mbinzlo;
return (iz-mbinzlo)*mbiny*mbinx + (iy-mbinylo)*mbinx + (ix-mbinxlo);
}
private:
int coord2ssaAIR(const double *); // map atom coord to an AIR number
double bboxlo_[3],bboxhi_[3];
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/

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