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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1187 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2007-11-30 15:26:11 +00:00
parent 97b367f0ba
commit bf7903653b
2 changed files with 7 additions and 7 deletions
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12
src/compute_pressure.cpp
View File

@ -134,12 +134,12 @@ double ComputePressure::compute_scalar()
{
if (dimension == 3) {
inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
virial_compute(3);
virial_compute(3,3);
scalar = (temperature->dof * boltz * temperature->scalar +
virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p;
} else {
inv_volume = 1.0 / (domain->xprd * domain->yprd);
virial_compute(2);
virial_compute(2,2);
scalar = (temperature->dof * boltz * temperature->scalar +
virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p;
}
@ -156,13 +156,13 @@ void ComputePressure::compute_vector()
{
if (dimension == 3) {
inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
virial_compute(6);
virial_compute(6,3);
double *ke_tensor = temperature->vector;
for (int i = 0; i < 6; i++)
vector[i] = (ke_tensor[i] + virial[i]) * inv_volume * nktv2p;
} else {
inv_volume = 1.0 / (domain->xprd * domain->yprd);
virial_compute(4);
virial_compute(4,2);
double *ke_tensor = temperature->vector;
vector[0] = (ke_tensor[0] + virial[0]) * inv_volume * nktv2p;
vector[1] = (ke_tensor[1] + virial[1]) * inv_volume * nktv2p;
@ -172,7 +172,7 @@ void ComputePressure::compute_vector()
/* ---------------------------------------------------------------------- */
void ComputePressure::virial_compute(int n)
void ComputePressure::virial_compute(int n, int ndiag)
{
int i,j;
double v[6],*vcomponent;
@ -199,5 +199,5 @@ void ComputePressure::virial_compute(int n)
// LJ long-range tail correction
if (force->pair && force->pair->tail_flag)
for (i = 0; i < n; i++) virial[i] += force->pair->ptail * inv_volume;
for (i = 0; i < ndiag; i++) virial[i] += force->pair->ptail * inv_volume;
}

2
src/compute_pressure.h
View File

@ -35,7 +35,7 @@ class ComputePressure : public Compute {
Compute *temperature;
double virial[6];
void virial_compute(int);
void virial_compute(int, int);
};
}