ICODE-ADC/lammps
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simplify and modernize code a little

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This commit is contained in:
Axel Kohlmeyer
2021-09-15 23:15:14 -04:00
parent 272badfa7f
commit 94f83c172a
7 changed files with 23 additions and 35 deletions
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8
src/compute_pressure.cpp
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@ -237,18 +237,16 @@ double ComputePressure::compute_scalar()
// invoke temperature if it hasn't been already
double t;
if (keflag) {
if (temperature->invoked_scalar != update->ntimestep)
t = temperature->compute_scalar();
else t = temperature->scalar;
temperature->compute_scalar();
}
if (dimension == 3) {
inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
virial_compute(3,3);
if (keflag)
scalar = (temperature->dof * boltz * t +
scalar = (temperature->dof * boltz * temperature->scalar +
virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p;
else
scalar = (virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p;
@ -256,7 +254,7 @@ double ComputePressure::compute_scalar()
inv_volume = 1.0 / (domain->xprd * domain->yprd);
virial_compute(2,2);
if (keflag)
scalar = (temperature->dof * boltz * t +
scalar = (temperature->dof * boltz * temperature->scalar +
virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p;
else
scalar = (virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p;