add image flag packing/unpacking to library/python interface (443ea13e) · Commits · 郑智淋 / lammps

src/library.cpp

+25 −4

Original line number	Diff line number	Diff line
		@@ -773,7 +773,9 @@ void lammps_gather_atoms(void ptr, char name,
		if (type == 0) {
		int *vector = NULL;
		int **array = NULL;
		if (count == 1) vector = (int *) vptr;
		const int imgunpack = (count == 3) && (strcmp(name,"image") == 0);

		if ((count == 1) \|\| imgunpack) vector = (int *) vptr;
		else array = (int **) vptr;

		int *copy;
		@@ -786,11 +788,19 @@ void lammps_gather_atoms(void ptr, char name,
		if (count == 1)
		for (i = 0; i < nlocal; i++)
		copy[tag[i]-1] = vector[i];
		else
		else if (imgunpack) {
		for (i = 0; i < nlocal; i++) {
		offset = count*(tag[i]-1);
		const int image = vector[i];
		copy[offset++] = (image & IMGMASK) - IMGMAX;
		copy[offset++] = ((image >> IMGBITS) & IMGMASK) - IMGMAX;
		copy[offset++] = ((image >> IMG2BITS) & IMGMASK) - IMGMAX;
		}
		} else
		for (i = 0; i < nlocal; i++) {
		offset = count*(tag[i]-1);
		for (j = 0; j < count; j++)
		copy[offset++] = array[i][0];
		copy[offset++] = array[i][j];
		}

		MPI_Allreduce(copy,data,count*natoms,MPI_INT,MPI_SUM,lmp->world);
		@@ -874,7 +884,9 @@ void lammps_scatter_atoms(void ptr, char name,
		if (type == 0) {
		int *vector = NULL;
		int **array = NULL;
		if (count == 1) vector = (int *) vptr;
		const int imgpack = (count == 3) && (strcmp(name,"image") == 0);

		if ((count == 1) \|\| imgpack) vector = (int *) vptr;
		else array = (int **) vptr;
		int dptr = (int ) data;

		@@ -882,6 +894,15 @@ void lammps_scatter_atoms(void ptr, char name,
		for (i = 0; i < natoms; i++)
		if ((m = lmp->atom->map(i+1)) >= 0)
		vector[m] = dptr[i];
		} else if (imgpack) {
		for (i = 0; i < natoms; i++)
		if ((m = lmp->atom->map(i+1)) >= 0) {
		offset = count*i;
		int image = dptr[offset++] + IMGMAX;
		image += (dptr[offset++] + IMGMAX) << IMGBITS;
		image += (dptr[offset++] + IMGMAX) << IMG2BITS;
		vector[m] = image;
		}
		} else {
		for (i = 0; i < natoms; i++)
		if ((m = lmp->atom->map(i+1)) >= 0) {

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