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Removed unnecessary changes to ComputePressure

This commit is contained in:
Aidan Thompson 2018-12-12 17:48:02 -07:00
parent 6f33ce9dba
commit 4f38878cf4
3 changed files with 4 additions and 60 deletions
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54
src/compute_pressure.cpp
View File

@ -261,60 +261,6 @@ void ComputePressure::compute_vector()
}
}
/* ----------------------------------------------------------------------
compute pressure tensor
assume KE tensor has already been computed
------------------------------------------------------------------------- */
void ComputePressure::compute_vector_ke_scalar()
{
invoked_vector = update->ntimestep;
if (update->vflag_global != invoked_vector)
error->all(FLERR,"Virial was not tallied on needed timestep");
if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
"tensor components with kspace_style msm");
// 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;
}
if (dimension == 3) {
inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
virial_compute(6,3);
if (keflag) {
double kescalar = temperature->dof * boltz * t / 3.0;
for (int i = 0; i < 3; i++)
vector[i] = (kescalar + virial[i]) * inv_volume * nktv2p;
for (int i = 3; i < 6; i++)
vector[i] = virial[i] * inv_volume * nktv2p;
} else
for (int i = 0; i < 6; i++)
vector[i] = virial[i] * inv_volume * nktv2p;
} else {
inv_volume = 1.0 / (domain->xprd * domain->yprd);
virial_compute(4,2);
if (keflag) {
double kescalar = temperature->dof * boltz * t / 2.0;
vector[0] = (kescalar + virial[0]) * inv_volume * nktv2p;
vector[1] = (kescalar + virial[1]) * inv_volume * nktv2p;
vector[3] = virial[3] * inv_volume * nktv2p;
vector[2] = vector[4] = vector[5] = 0.0;
} else {
vector[0] = virial[0] * inv_volume * nktv2p;
vector[1] = virial[1] * inv_volume * nktv2p;
vector[3] = virial[3] * inv_volume * nktv2p;
vector[2] = vector[4] = vector[5] = 0.0;
}
}
}
/* ---------------------------------------------------------------------- */
void ComputePressure::virial_compute(int n, int ndiag)

1
src/compute_pressure.h
View File

@ -31,7 +31,6 @@ class ComputePressure : public Compute {
virtual void init();
virtual double compute_scalar();
virtual void compute_vector();
void compute_vector_ke_scalar();
void reset_extra_compute_fix(const char *);
protected:

9
src/fix_nh.cpp
View File

@ -29,7 +29,6 @@
#include "modify.h"
#include "fix_deform.h"
#include "compute.h"
#include "compute_pressure.h"
#include "kspace.h"
#include "update.h"
#include "respa.h"
@ -778,7 +777,7 @@ void FixNH::setup(int /*vflag*/)
if (pstat_flag) {
if (pstyle == ISO) pressure->compute_scalar();
else ((ComputePressure *)pressure)->compute_vector_ke_scalar();
else pressure->compute_vector();
couple();
pressure->addstep(update->ntimestep+1);
}
@ -851,7 +850,7 @@ void FixNH::initial_integrate(int /*vflag*/)
pressure->compute_scalar();
} else {
temperature->compute_vector();
((ComputePressure *)pressure)->compute_vector_ke_scalar();
pressure->compute_vector();
}
couple();
pressure->addstep(update->ntimestep+1);
@ -913,7 +912,7 @@ void FixNH::final_integrate()
if (pstyle == ISO) pressure->compute_scalar();
else {
temperature->compute_vector();
((ComputePressure *)pressure)->compute_vector_ke_scalar();
pressure->compute_vector();
}
couple();
pressure->addstep(update->ntimestep+1);
@ -965,7 +964,7 @@ void FixNH::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/)
pressure->compute_scalar();
} else {
temperature->compute_vector();
((ComputePressure *)pressure)->compute_vector_ke_scalar();
pressure->compute_vector();
}
couple();
pressure->addstep(update->ntimestep+1);