(eb48cef9) · Commits · 郑智淋 / lammps

src/fix_ave_spatial.cpp

+25 −8

Original line number	Diff line number	Diff line
		@@ -315,23 +315,21 @@ void FixAveSpatial::end_of_step()
		// perform the computation for one sample
		// sum within each layer, only include atoms in fix group
		// insure array index is within bounds (since atoms can be outside box)
		// if scaleflag = REDUCED, convert box coords to lamda coords
		// DENSITY_MASS adds mass to values
		// DENSITY_NUM adds 1 to values
		// ATOM adds atom vector to values
		// COMPUTE adds its vector to values
		// if scaleflag = REDUCED, box coords -> lamda coords before computing layer

		double **x = atom->x;
		int *mask = atom->mask;
		int nlocal = atom->nlocal;

		if (scaleflag == REDUCED) domain->x2lamda(nlocal);
		// DENSITY_MASS adds mass to values

		if (which == DENSITY_MASS) {
		int *type = atom->type;
		double *mass = atom->mass;
		double *rmass = atom->rmass;

		if (scaleflag == REDUCED) domain->x2lamda(nlocal);

		for (i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		ilayer = static_cast<int> ((x[i][dim] - offset) * invdelta);
		@@ -343,7 +341,14 @@ void FixAveSpatial::end_of_step()
		}
		}

		if (scaleflag == REDUCED) domain->lamda2x(nlocal);

		// DENSITY_NUM adds 1 to values

		} else if (which == DENSITY_NUM) {

		if (scaleflag == REDUCED) domain->x2lamda(nlocal);

		for (i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		ilayer = static_cast<int> ((x[i][dim] - offset) * invdelta);
		@@ -354,6 +359,10 @@ void FixAveSpatial::end_of_step()
		}
		}

		if (scaleflag == REDUCED) domain->lamda2x(nlocal);

		// ATOM (VX,FX,etc) adds atom attribute to values

		} else if (which != COMPUTE) {
		double *vector;
		int nstride = 3;
		@@ -364,6 +373,8 @@ void FixAveSpatial::end_of_step()
		else if (which == FY) vector = &atom->f[0][1];
		else if (which == FZ) vector = &atom->f[0][2];

		if (scaleflag == REDUCED) domain->x2lamda(nlocal);

		m = 0;
		for (i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		@@ -376,12 +387,18 @@ void FixAveSpatial::end_of_step()
		m += nstride;
		}

		if (scaleflag == REDUCED) domain->lamda2x(nlocal);

		// COMPUTE adds its compute scalar or vector quantity to values

		} else {
		if (precompute) precompute->compute_peratom();
		compute->compute_peratom();
		double *scalar = compute->scalar_atom;
		double **vector = compute->vector_atom;

		if (scaleflag == REDUCED) domain->x2lamda(nlocal);

		m = 0;
		for (i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		@@ -395,9 +412,9 @@ void FixAveSpatial::end_of_step()
		values_one[ilayer][j] += vector[i][j];
		}
		}
		}

		if (scaleflag == REDUCED) domain->lamda2x(nlocal);
		}

		// average a single sample

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