USER-DPD: remove unused coord2bin() variants, and add ISFINITE checks (b0bba197) · Commits · 郑智淋 / lammps

src/USER-DPD/nbin_ssa.h

+5 −68

Original line number	Diff line number	Diff line
		@@ -23,6 +23,8 @@ NBinStyle(ssa,
		#define LMP_NBIN_SSA_H

		#include "nbin_standard.h"
		#include "math.h"
		#include "error.h"

		namespace LAMMPS_NS {

		@@ -47,79 +49,14 @@ class NBinSSA : public NBinStandard {

		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)mbinymbinx + (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)mbinymbinx + (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 (!ISFINITE(x) \|\| !ISFINITE(y) \|\| !ISFINITE(z))
		error->one(FLERR,"Non-numeric positions - simulation unstable");

		if (x >= bboxhi_[0])
		ix = static_cast<int> ((x-bboxhi_[0])*bininvx) + nbinx;
		else if (x >= bboxlo_[0]) {

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