USER-DPD: Copy inline coord2bin() functions from nbin_kokkos into nbin_ssa (63844867) · Commits · 郑智淋 / lammps

src/USER-DPD/nbin_ssa.cpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -61,6 +61,9 @@ void NBinSSA::bin_atoms()

		last_bin = update->ntimestep;

		bboxlo_[0] = bboxlo[0]; bboxlo_[1] = bboxlo[1]; bboxlo_[2] = bboxlo[2];
		bboxhi_[0] = bboxhi[0]; bboxhi_[1] = bboxhi[1]; bboxhi_[2] = bboxhi[2];

		for (i = 0; i < 9; i++) {
		gairhead_ssa[i] = -1;
		}
		@@ -91,7 +94,7 @@ void NBinSSA::bin_atoms()
		}
		}
		for (i = nlocal-1; i >= 0; i--) {
		ibin = coord2bin(x[i]);
		ibin = coord2bin(x[i][0], x[i][1], x[i][2]);
		bins_ssa[i] = binhead_ssa[ibin];
		binhead_ssa[ibin] = i;
		}

src/USER-DPD/nbin_ssa.h

+72 −0

Original line number	Diff line number	Diff line
		@@ -42,6 +42,78 @@ class NBinSSA : public NBinStandard {
		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)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);
		}

		private:
		double bboxlo_[3],bboxhi_[3];

		};

		}

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