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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1272 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-01-02 19:24:46 +00:00
parent 428ca84042
commit b2e9f7dc10
145 changed files with 2801 additions and 2615 deletions
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46
src/compute_pressure.cpp
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@ -30,6 +30,9 @@
using namespace LAMMPS_NS;
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
/* ---------------------------------------------------------------------- */
ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
@ -40,21 +43,19 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
scalar_flag = vector_flag = 1;
size_vector = 6;
extensive = 0;
extscalar = 0;
extvector = 1;
pressflag = 1;
timeflag = 1;
// store temperature ID used by pressure computation
// insure it is valid for temperature computation
npre = 1;
id_pre = new char*[1];
int n = strlen(arg[3]) + 1;
id_pre[0] = new char[n];
strcpy(id_pre[0],arg[3]);
int icompute = modify->find_compute(id_pre[0]);
id_pre = new char[n];
strcpy(id_pre,arg[3]);
int icompute = modify->find_compute(id_pre);
if (icompute < 0) error->all("Could not find compute pressure temp ID");
if (modify->compute[icompute]->tempflag == 0)
error->all("Compute pressure temp ID does not compute temperature");
@ -109,7 +110,7 @@ void ComputePressure::init()
// set temperature used by pressure
int icompute = modify->find_compute(id_pre[0]);
int icompute = modify->find_compute(id_pre);
if (icompute < 0) error->all("Could not find compute pressure temp ID");
temperature = modify->compute[icompute];
@ -153,16 +154,25 @@ void ComputePressure::init()
/* ----------------------------------------------------------------------
compute total pressure, averaged over Pxx, Pyy, Pzz
assume temperature has already been computed
------------------------------------------------------------------------- */
double ComputePressure::compute_scalar()
{
invoked |= INVOKED_SCALAR;
// invoke temperature it it hasn't been already
double t;
if (keflag) {
if (temperature->invoked & INVOKED_SCALAR) t = temperature->scalar;
else t = 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 * temperature->scalar +
scalar = (temperature->dof * boltz * t +
virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p;
else
scalar = (virial[0] + virial[1] + virial[2]) / 3.0 * inv_volume * nktv2p;
@ -170,7 +180,7 @@ double ComputePressure::compute_scalar()
inv_volume = 1.0 / (domain->xprd * domain->yprd);
virial_compute(2,2);
if (keflag)
scalar = (temperature->dof * boltz * temperature->scalar +
scalar = (temperature->dof * boltz * t +
virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p;
else
scalar = (virial[0] + virial[1]) / 2.0 * inv_volume * nktv2p;
@ -186,11 +196,21 @@ double ComputePressure::compute_scalar()
void ComputePressure::compute_vector()
{
invoked |= INVOKED_VECTOR;
// invoke temperature it it hasn't been already
double *ke_tensor;
if (keflag) {
if (!(temperature->invoked & INVOKED_VECTOR))
temperature->compute_vector();
ke_tensor = temperature->vector;
}
if (dimension == 3) {
inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
virial_compute(6,3);
if (keflag) {
double *ke_tensor = temperature->vector;
for (int i = 0; i < 6; i++)
vector[i] = (ke_tensor[i] + virial[i]) * inv_volume * nktv2p;
} else
@ -200,7 +220,6 @@ void ComputePressure::compute_vector()
inv_volume = 1.0 / (domain->xprd * domain->yprd);
virial_compute(4,2);
if (keflag) {
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;
vector[3] = (ke_tensor[3] + virial[3]) * inv_volume * nktv2p;
@ -219,7 +238,6 @@ void ComputePressure::virial_compute(int n, int ndiag)
int i,j;
double v[6],*vcomponent;
invoked = 1;
for (i = 0; i < n; i++) v[i] = 0.0;
// sum contributions to virial from forces and fixes