(e66c29fc) · Commits · 郑智淋 / lammps

src/fix_ave_spatial.cpp

+5 −5

Original line number	Diff line number	Diff line
		@@ -307,7 +307,7 @@ void FixAveSpatial::end_of_step()

		// perform the computation for one sample
		// sum within each layer, only include atoms in fix group
		// DENSITY_MASS adds mass
		// DENSITY_MASS adds mass to values
		// DENSITY_NUM adds 1 to values
		// ATOM adds atom vector to values
		// COMPUTE adds its vector to values
		@@ -323,7 +323,7 @@ void FixAveSpatial::end_of_step()

		for (i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		ilayer = static_cast<int> ((x[dim][i] - offset) * invdelta);
		ilayer = static_cast<int> ((x[i][dim] - offset) * invdelta);
		if (ilayer < 0) ilayer = 0;
		if (ilayer >= nlayers) ilayer = nlayers-1;
		count_one[ilayer] += 1.0;
		@@ -335,7 +335,7 @@ void FixAveSpatial::end_of_step()
		} else if (which == DENSITY_NUM) {
		for (i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		ilayer = static_cast<int> ((x[dim][i] - offset) * invdelta);
		ilayer = static_cast<int> ((x[i][dim] - offset) * invdelta);
		if (ilayer < 0) ilayer = 0;
		if (ilayer >= nlayers) ilayer = nlayers-1;
		count_one[ilayer] += 1.0;
		@@ -356,7 +356,7 @@ void FixAveSpatial::end_of_step()
		m = 0;
		for (i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		ilayer = static_cast<int> ((x[dim][i] - offset) * invdelta);
		ilayer = static_cast<int> ((x[i][dim] - offset) * invdelta);
		if (ilayer < 0) ilayer = 0;
		if (ilayer >= nlayers) ilayer = nlayers-1;
		count_one[ilayer] += 1.0;
		@@ -374,7 +374,7 @@ void FixAveSpatial::end_of_step()
		m = 0;
		for (i = 0; i < nlocal; i++) {
		if (mask[i] & groupbit) {
		ilayer = static_cast<int> ((x[dim][i] - offset) * invdelta);
		ilayer = static_cast<int> ((x[i][dim] - offset) * invdelta);
		if (ilayer < 0) ilayer = 0;
		if (ilayer >= nlayers) ilayer = nlayers-1;
		count_one[ilayer] += 1.0;

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