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apply clang-format

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This commit is contained in:
Axel Kohlmeyer
2024-07-25 05:12:11 -04:00
parent 339911eeed
commit 2251ac9127
1 changed files with 31 additions and 23 deletions
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54
src/LEPTON/fix_epot_lepton.cpp
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@ -36,8 +36,8 @@ using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
idregion(nullptr), region(nullptr)
FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), idregion(nullptr), region(nullptr)
{
if (narg < 4) utils::missing_cmd_args(FLERR, std::string("fix ") + style, error);
@ -52,8 +52,7 @@ FixEpotLepton::FixEpotLepton(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg,
// optional region keyword
if (narg > 4) {
if (strcmp(arg[4], "region") == 0) {
if (narg != 6)
utils::missing_cmd_args(FLERR, std::string("fix ") + style + " region", error);
if (narg != 6) utils::missing_cmd_args(FLERR, std::string("fix ") + style + " region", error);
region = domain->get_region_by_id(arg[5]);
if (!region) error->all(FLERR, "Region {} for fix epot/lepton does not exist.", arg[5]);
idregion = utils::strdup(arg[5]);
@ -94,8 +93,10 @@ int FixEpotLepton::setmask()
void FixEpotLepton::init()
{
if (!atom->q_flag && !atom->mu_flag) error->all(FLERR, "Fix {} requires atom attribute q or mu", style);
if (atom->mu_flag && !atom->torque_flag) error->all(FLERR, "Dipoles must be finite-sized to rotate", style);
if (!atom->q_flag && !atom->mu_flag)
error->all(FLERR, "Fix {} requires atom attribute q or mu", style);
if (atom->mu_flag && !atom->torque_flag)
error->all(FLERR, "Dipoles must be finite-sized to rotate", style);
// set index and check validity of region
if (idregion) {
@ -158,7 +159,8 @@ void FixEpotLepton::post_force(int vflag)
auto dphi_yz = parsed.differentiate("y").differentiate("z").createCompiledExpression();
auto dphi_zz = parsed.differentiate("z").differentiate("z").createCompiledExpression();
std::vector<Lepton::CompiledExpression*> cexprs = {&phi, &dphi_x, &dphi_y, &dphi_z, &dphi_xx, &dphi_xy, &dphi_xz, &dphi_yy, &dphi_yz, &dphi_zz};
std::vector<Lepton::CompiledExpression *> cexprs = {
&phi, &dphi_x, &dphi_y, &dphi_z, &dphi_xx, &dphi_xy, &dphi_xz, &dphi_yy, &dphi_yz, &dphi_zz};
// virial setup
v_init(vflag);
@ -175,7 +177,10 @@ void FixEpotLepton::post_force(int vflag)
if (atom->q_flag) q = atom->q;
double **mu = nullptr, **t = nullptr;
if (atom->mu_flag) {mu = atom->mu; t = atom->torque;}
if (atom->mu_flag) {
mu = atom->mu;
t = atom->torque;
}
double **x = atom->x;
double fx, fy, fz;
@ -190,20 +195,17 @@ void FixEpotLepton::post_force(int vflag)
for (auto &cexpr : cexprs) {
try {
(*cexpr).getVariableReference("x") = unwrap[0];
}
catch (Lepton::Exception &) {
} catch (Lepton::Exception &) {
// ignore
}
try {
(*cexpr).getVariableReference("y") = unwrap[1];
}
catch (Lepton::Exception &) {
} catch (Lepton::Exception &) {
// ignore
}
try {
(*cexpr).getVariableReference("z") = unwrap[2];
}
catch (Lepton::Exception &) {
} catch (Lepton::Exception &) {
// ignore
}
}
@ -211,9 +213,9 @@ void FixEpotLepton::post_force(int vflag)
// charges
// force = q E, potential energy = q phi
if (atom->q_flag) {
fx = - qe2f * q[i] * dphi_x.evaluate();
fy = - qe2f * q[i] * dphi_y.evaluate();
fz = - qe2f * q[i] * dphi_z.evaluate();
fx = -qe2f * q[i] * dphi_x.evaluate();
fy = -qe2f * q[i] * dphi_y.evaluate();
fz = -qe2f * q[i] * dphi_z.evaluate();
f[i][0] += fx;
f[i][1] += fy;
f[i][2] += fz;
@ -237,9 +239,9 @@ void FixEpotLepton::post_force(int vflag)
// force = (mu dot D) E, torque = mu cross E, potential energy = - mu dot E
if (atom->mu_flag) {
double tx, ty, tz;
auto ex = - dphi_x.evaluate();
auto ey = - dphi_y.evaluate();
auto ez = - dphi_z.evaluate();
auto ex = -dphi_x.evaluate();
auto ey = -dphi_y.evaluate();
auto ez = -dphi_z.evaluate();
tx = ez * mu[i][1] - ey * mu[i][2];
ty = ex * mu[i][2] - ez * mu[i][0];
tz = ey * mu[i][0] - ex * mu[i][1];
@ -248,9 +250,15 @@ void FixEpotLepton::post_force(int vflag)
t[i][2] += qqr2e * tz;
fsum[0] -= qqr2e * (mu[i][0] * ex + mu[i][1] * ey + mu[i][2] * ez);
fx = - qe2f * ( mu[i][0] * dphi_xx.evaluate() + mu[i][1] * dphi_xy.evaluate() + mu[i][2] * dphi_xz.evaluate() );
fy = - qe2f * ( mu[i][0] * dphi_xy.evaluate() + mu[i][1] * dphi_yy.evaluate() + mu[i][2] * dphi_yz.evaluate() );
fz = - qe2f * ( mu[i][0] * dphi_xz.evaluate() + mu[i][1] * dphi_yz.evaluate() + mu[i][2] * dphi_zz.evaluate() );
fx = -qe2f *
(mu[i][0] * dphi_xx.evaluate() + mu[i][1] * dphi_xy.evaluate() +
mu[i][2] * dphi_xz.evaluate());
fy = -qe2f *
(mu[i][0] * dphi_xy.evaluate() + mu[i][1] * dphi_yy.evaluate() +
mu[i][2] * dphi_yz.evaluate());
fz = -qe2f *
(mu[i][0] * dphi_xz.evaluate() + mu[i][1] * dphi_yz.evaluate() +
mu[i][2] * dphi_zz.evaluate());
f[i][0] += fx;
f[i][1] += fy;