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enable triclinic for fix ave/grid

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This commit is contained in:
Steve Plimpton
2022-08-29 16:46:26 -06:00
parent 2f8075ae77
commit d67eed7e43
15 changed files with 137 additions and 139 deletions
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7
src/fix_ave_grid.cpp
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@ -29,9 +29,6 @@
#include "update.h"
#include "variable.h"
// DEBUG
#include "comm.h"
#include <cstring>
using namespace LAMMPS_NS;
@ -64,7 +61,7 @@ FixAveGrid::FixAveGrid(LAMMPS *lmp, int narg, char **arg) :
pergrid_freq = utils::inumeric(FLERR,arg[5],false,lmp);
time_depend = 1;
// NOTE: allow Dxyz as well at some point
// NOTE: allow Dxyz as well at some point ?
nxgrid = utils::inumeric(FLERR,arg[6],false,lmp);
nygrid = utils::inumeric(FLERR,arg[7],false,lmp);
@ -753,7 +750,7 @@ void FixAveGrid::end_of_step()
add_grid(grid_nfreq,grid_running);
copy_grid(grid_running,grid_nfreq);
normalize_grid(running_count,grid_nfreq);
normalize_count(running_count,grid_nfreq);
if (modeatom) normalize_count(running_count,grid_nfreq);
output_grid(grid_nfreq);
} else if (aveflag == WINDOW) {