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remove error docs and apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2022-06-02 12:57:45 -04:00
parent fc468accf5
commit 9d252fe0d2
2 changed files with 9 additions and 29 deletions
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19
src/EXTRA-COMPUTE/compute_stress_cartesian.cpp
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@ -80,22 +80,22 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg
dir2 = 0;
bin_width1 = utils::numeric(FLERR, arg[4], false, lmp);
bin_width2 = domain->boxhi[dir2]-domain->boxlo[dir2];
bin_width2 = domain->boxhi[dir2] - domain->boxlo[dir2];
nbins1 = (int) ((domain->boxhi[dir1] - domain->boxlo[dir1]) / bin_width1);
nbins2 = 1;
// adjust bin width if not a perfect match
double tmp_binwidth = (domain->boxhi[dir1] - domain->boxlo[dir1]) / nbins1;
if ((fabs(tmp_binwidth - bin_width1) > SMALL) && (comm->me == 0))
utils::logmesg(lmp, "Adjusting second bin width for compute {} from {:.6f} to {:.6f}\n",
style, bin_width1, tmp_binwidth);
utils::logmesg(lmp, "Adjusting second bin width for compute {} from {:.6f} to {:.6f}\n", style,
bin_width1, tmp_binwidth);
bin_width1 = tmp_binwidth;
if (bin_width1 <= 0.0)
error->all(FLERR, "Illegal compute stress/cartesian command. Bin width must be > 0");
else if (bin_width1 > domain->boxhi[dir1] - domain->boxlo[dir1])
error->all(FLERR, "Illegal compute stress/cartesian command. Bin width larger than box.");
invV = bin_width1;
if (dims == 2) {
if (strcmp(arg[5], "x") == 0)
@ -109,7 +109,7 @@ ComputeStressCartesian::ComputeStressCartesian(LAMMPS *lmp, int narg, char **arg
bin_width2 = utils::numeric(FLERR, arg[6], false, lmp);
nbins2 = (int) ((domain->boxhi[dir2] - domain->boxlo[dir2]) / bin_width2);
// adjust bin width if not a perfect match
tmp_binwidth = (domain->boxhi[dir2] - domain->boxlo[dir2]) / nbins2;
if ((fabs(tmp_binwidth - bin_width2) > SMALL) && (comm->me == 0))
@ -241,7 +241,7 @@ void ComputeStressCartesian::compute_array()
tpcyy[bin] = 0;
tpczz[bin] = 0;
}
// calculate number density and kinetic contribution to pressure
for (i = 0; i < nlocal; i++) {
bin1 = (int) (x[i][dir1] / bin_width1) % nbins1;
@ -356,9 +356,8 @@ void ComputeStressCartesian::compute_array()
}
}
void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi, double xj,
double yj, double delx, double dely, double delz)
double yj, double delx, double dely, double delz)
{
int bin1, bin2, next_bin1, next_bin2;
double la = 0.0, lb = 0.0, l_sum = 0.0;
@ -369,7 +368,7 @@ void ComputeStressCartesian::compute_pressure(double fpair, double xi, double yi
next_bin1 = (int) floor(xi / bin_width1);
next_bin2 = (int) floor(yi / bin_width2);
// Integrating along line
while (lb < 1.0) {
bin1 = next_bin1;

19
src/EXTRA-COMPUTE/compute_stress_cartesian.h
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@ -48,22 +48,3 @@ class ComputeStressCartesian : public Compute {
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: No pair style is defined for compute stress/cartesian
Self-explanatory.
E: Pair style does not support compute stress/cartesian
The pair style does not have a single() function, so it can
not be invoked by compute stress/cartesian.
*/