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USER-DPD: remove unused coord2bin() variants, and add ISFINITE checks

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This commit is contained in:
Tim Mattox
2017-09-26 09:03:27 -05:00
parent f8f13d929f
commit b0bba1976b
1 changed files with 5 additions and 68 deletions
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73
src/USER-DPD/nbin_ssa.h
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@ -23,6 +23,8 @@ NBinStyle(ssa,
#define LMP_NBIN_SSA_H #define LMP_NBIN_SSA_H
#include "nbin_standard.h" #include "nbin_standard.h"
#include "math.h"
#include "error.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
@ -47,79 +49,14 @@ class NBinSSA : public NBinStandard {
bigint memory_usage(); 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 inline
int coord2bin(const double & x,const double & y,const double & z, int &ixo, int &iyo, int &izo) const int coord2bin(const double & x,const double & y,const double & z, int &ixo, int &iyo, int &izo) const
{ {
int ix,iy,iz; int ix,iy,iz;
if (!ISFINITE(x) || !ISFINITE(y) || !ISFINITE(z))
error->one(FLERR,"Non-numeric positions - simulation unstable");
if (x >= bboxhi_[0]) if (x >= bboxhi_[0])
ix = static_cast<int> ((x-bboxhi_[0])*bininvx) + nbinx; ix = static_cast<int> ((x-bboxhi_[0])*bininvx) + nbinx;
else if (x >= bboxlo_[0]) { else if (x >= bboxlo_[0]) {