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enable and apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2022-05-22 07:04:35 -04:00
parent 9a973e67fa
commit cd8bef3b0b
30 changed files with 202 additions and 246 deletions
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31
src/fix_wall_morse.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -13,17 +12,17 @@
------------------------------------------------------------------------- */
#include "fix_wall_morse.h"
#include <cmath>
#include "atom.h"
#include "error.h"
#include <cmath>
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixWallMorse::FixWallMorse(LAMMPS *lmp, int narg, char **arg) :
FixWall(lmp, narg, arg)
FixWallMorse::FixWallMorse(LAMMPS *lmp, int narg, char **arg) : FixWall(lmp, narg, arg)
{
dynamic_group_allow = 1;
}
@ -34,7 +33,7 @@ void FixWallMorse::precompute(int m)
{
coeff1[m] = 2.0 * epsilon[m] * alpha[m];
const double alpha_dr = -alpha[m] * (cutoff[m] - sigma[m]);
offset[m] = epsilon[m] * (exp(2.0*alpha_dr) - 2.0*exp(alpha_dr));
offset[m] = epsilon[m] * (exp(2.0 * alpha_dr) - 2.0 * exp(alpha_dr));
}
/* ----------------------------------------------------------------------
@ -46,7 +45,7 @@ void FixWallMorse::precompute(int m)
void FixWallMorse::wall_particle(int m, int which, double coord)
{
double delta,fwall;
double delta, fwall;
double vn;
double **x = atom->x;
@ -62,8 +61,10 @@ void FixWallMorse::wall_particle(int m, int which, double coord)
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
if (side < 0) delta = x[i][dim] - coord;
else delta = coord - x[i][dim];
if (side < 0)
delta = x[i][dim] - coord;
else
delta = coord - x[i][dim];
if (delta >= cutoff[m]) continue;
if (delta <= 0.0) {
onflag = 1;
@ -71,18 +72,20 @@ void FixWallMorse::wall_particle(int m, int which, double coord)
}
double dr = delta - sigma[m];
double dexp = exp(-alpha[m] * dr);
fwall = side * coeff1[m] * (dexp*dexp - dexp) / delta;
ewall[0] += epsilon[m] * (dexp*dexp - 2.0*dexp) - offset[m];
fwall = side * coeff1[m] * (dexp * dexp - dexp) / delta;
ewall[0] += epsilon[m] * (dexp * dexp - 2.0 * dexp) - offset[m];
f[i][dim] -= fwall;
ewall[m+1] += fwall;
ewall[m + 1] += fwall;
if (evflag) {
if (side < 0) vn = -fwall*delta;
else vn = fwall*delta;
if (side < 0)
vn = -fwall * delta;
else
vn = fwall * delta;
v_tally(dim, i, vn);
}
}
}
if (onflag) error->one(FLERR,"Particle on or inside fix wall surface");
if (onflag) error->one(FLERR, "Particle on or inside fix wall surface");
}