(5a1047d3) · Commits · 郑智淋 / lammps

src/fix_ave_atom.cpp

+1 −31

Original line number	Diff line number	Diff line
		@@ -26,7 +26,7 @@

		using namespace LAMMPS_NS;

		enum{X,XU,V,F,COMPUTE,FIX,VARIABLE};
		enum{X,V,F,COMPUTE,FIX,VARIABLE};

		#define INVOKED_PERATOM 8

		@@ -65,16 +65,6 @@ FixAveAtom::FixAveAtom(LAMMPS lmp, int narg, char *arg) :
		which[nvalues] = X;
		argindex[nvalues++] = 2;

		} else if (strcmp(arg[iarg],"xu") == 0) {
		which[nvalues] = XU;
		argindex[nvalues++] = 0;
		} else if (strcmp(arg[iarg],"yu") == 0) {
		which[nvalues] = XU;
		argindex[nvalues++] = 1;
		} else if (strcmp(arg[iarg],"zu") == 0) {
		which[nvalues] = XU;
		argindex[nvalues++] = 2;

		} else if (strcmp(arg[iarg],"vx") == 0) {
		which[nvalues] = V;
		argindex[nvalues++] = 0;
		@@ -315,26 +305,6 @@ void FixAveAtom::end_of_step()
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit) array[i][m] += x[i][j];

		} else if (which[m] == XU) {
		double **x = atom->x;
		int *image = atom->image;
		if (j == 0) {
		double xprd = domain->xprd;
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)
		array[i][m] += x[i][0] + ((image[i] & 1023) - 512) * xprd;
		} else if (j == 1) {
		double yprd = domain->yprd;
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)
		array[i][m] += x[i][1] + ((image[i] >> 10 & 1023) - 512) * yprd;
		} else {
		double zprd = domain->zprd;
		for (i = 0; i < nlocal; i++)
		if (mask[i] & groupbit)
		array[i][m] += x[i][2] + ((image[i] >> 20) - 512) * zprd;
		}

		} else if (which[m] == V) {
		double **v = atom->v;
		for (i = 0; i < nlocal; i++)