diff --git a/src/fix_ave_grid.cpp b/src/fix_ave_grid.cpp index 391df34b8a..ff7a0e0d74 100644 --- a/src/fix_ave_grid.cpp +++ b/src/fix_ave_grid.cpp @@ -459,7 +459,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) : window_newest = 0; // zero grid_nfreq for output since dump may access it on timestep 0 - // also one-time zero of grid_running for ave = RUNNING or WINDOW + // also one-time zero of grid_running for ave = RUNNING or WINDOW zero_grid(grid_nfreq); output_grid(grid_nfreq); @@ -645,7 +645,7 @@ void FixAveGrid::end_of_step() nvalid_last = nvalid; // if first sample in nfreq, zero owned and ghost grid points - + if (irepeat == 0) { zero_grid(grid_sample); if (normflag == SAMPLE) zero_grid(grid_nfreq); @@ -768,7 +768,7 @@ void FixAveGrid::end_of_step() // add grid_nfreq to grid_running // if window is full, subtract oldest window entry from grid_running // copy grid_nfreq into window - + add_grid(grid_nfreq,grid_running); if (window_count == nwindow) subtract_grid(grid_window[window_oldest],grid_running); @@ -1436,7 +1436,7 @@ void FixAveGrid::normalize_grid(int numsamples, GridData *grid) int ix,iy,iz,m; double invrepeat = 1.0/numsamples; - + if (dimension == 2) { if (nvalues == 1) { double **vec2d = grid->vec2d; @@ -1479,7 +1479,7 @@ void FixAveGrid::normalize_count(int numsamples, GridData *grid) int ix,iy,iz; double invrepeat = 1.0/numsamples; - + if (dimension == 2) { double **count2d = grid->count2d; for (iy = nylo_in; iy <= nyhi_in; iy++) @@ -1504,14 +1504,14 @@ void FixAveGrid::allocate_grid(GridData *grid) { if (dimension == 2) { if (nvalues == 1) - memory->create2d_offset(grid->vec2d, nylo_out, nyhi_out, + memory->create2d_offset(grid->vec2d, nylo_out, nyhi_out, nxlo_out, nxhi_out, "ave/grid:vec2d"); else - memory->create3d_offset_last(grid->array2d, nylo_out, nyhi_out, - nxlo_out, nxhi_out, + memory->create3d_offset_last(grid->array2d, nylo_out, nyhi_out, + nxlo_out, nxhi_out, nvalues, "ave/grid:array3d"); if (modeatom) - memory->create2d_offset(grid->count2d, nylo_out, nyhi_out, + memory->create2d_offset(grid->count2d, nylo_out, nyhi_out, nxlo_out, nxhi_out, "ave/grid:count2d"); } else if (dimension == 3) { @@ -1565,10 +1565,10 @@ double FixAveGrid::size_grid(GridData *grid) double bytes; if (dimension == 2) - bytes = nper * (nxhi_out - nxlo_out + 1) * + bytes = nper * (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1) * sizeof(double); else - bytes = nper * (nxhi_out - nxlo_out + 1) * + bytes = nper * (nxhi_out - nxlo_out + 1) * (nyhi_out - nylo_out + 1) * (nzhi_out - nzlo_out + 1) * sizeof(double); return bytes; @@ -1589,7 +1589,7 @@ void FixAveGrid::zero_grid(GridData *grid) else memset(&grid->array2d[nylo_out][nxlo_out][0],0, ngridout*nvalues*sizeof(double)); - if (modeatom) + if (modeatom) memset(&grid->count2d[nylo_out][nxlo_out],0,ngridout*sizeof(double)); } else if (dimension == 3) { @@ -1803,7 +1803,7 @@ void FixAveGrid::output_grid(GridData *src) grid_output->vec2d = src->vec2d; else grid_output->array2d = src->array2d; - if (modeatom) + if (modeatom) grid_output->count2d = src->count2d; } else if (dimension == 3) { @@ -1811,7 +1811,7 @@ void FixAveGrid::output_grid(GridData *src) grid_output->vec3d = src->vec3d; else grid_output->array3d = src->array3d; - if (modeatom) + if (modeatom) grid_output->count3d = src->count3d; } } @@ -2000,9 +2000,9 @@ double FixAveGrid::memory_usage() bytes += size_grid(grid_sample); bytes += size_grid(grid_nfreq); - if (aveflag == RUNNING || aveflag == WINDOW) + if (aveflag == RUNNING || aveflag == WINDOW) bytes += size_grid(grid_running); - if (aveflag == WINDOW) + if (aveflag == WINDOW) bytes += nwindow * size_grid(grid_window[0]); if (modeatom) { diff --git a/src/fix_ave_grid.h b/src/fix_ave_grid.h index fe8d2cd98d..0503092233 100644 --- a/src/fix_ave_grid.h +++ b/src/fix_ave_grid.h @@ -55,7 +55,7 @@ class FixAveGrid : public Fix { int running_count; int window_count,window_oldest,window_newest; - + int biasflag; char *id_bias; class Compute *tbias; // ptr to additional bias compute diff --git a/src/math_extra.cpp b/src/math_extra.cpp index 2586f4e75a..b30af82a47 100644 --- a/src/math_extra.cpp +++ b/src/math_extra.cpp @@ -639,7 +639,7 @@ void tribbox(double *h, double radius, double *dist) double xz = h[4]; double xy = h[5]; - dist[0] = radius * sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz + + dist[0] = radius * sqrt(ly*ly*lz*lz + ly*ly*xz*xz - 2.0*ly*xy*xz*yz + lz*lz*xy*xy + xy*xy*yz*yz) / (lx*ly*lz); dist[1] = radius * sqrt(lz*lz + yz*yz) / (ly*lz); dist[2] = radius / lz;