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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@622 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-06-20 13:17:59 +00:00
parent bde732bced
commit aaed6ebc33
131 changed files with 4277 additions and 2222 deletions
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107
src/compute_pressure.cpp
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@ -58,6 +58,8 @@ ComputePressure::ComputePressure(LAMMPS *lmp, int narg, char **arg) :
pressflag = 1;
vector = new double[6];
nvirial = 0;
vptr = NULL;
}
/* ---------------------------------------------------------------------- */
@ -66,6 +68,7 @@ ComputePressure::~ComputePressure()
{
delete [] id_pre;
delete [] vector;
delete [] vptr;
}
/* ---------------------------------------------------------------------- */
@ -81,57 +84,41 @@ void ComputePressure::init()
if (icompute < 0) error->all("Could not find compute pressure temp ID");
temperature = modify->compute[icompute];
// set flags/ptrs for all contributions to virial
pairflag = bondflag = angleflag = dihedralflag = improperflag = 0;
// detect contributions to virial
// vptr points to all virial[6] contributions
delete [] vptr;
nvirial = 0;
vptr = NULL;
if (force->pair) nvirial++;
if (atom->molecular && force->bond) nvirial++;
if (atom->molecular && force->angle) nvirial++;
if (atom->molecular && force->dihedral) nvirial++;
if (atom->molecular && force->improper) nvirial++;
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->virial_flag) nvirial++;
if (nvirial) {
vptr = new double*[nvirial];
nvirial = 0;
if (force->pair) vptr[nvirial++] = force->pair->virial;
if (force->bond) vptr[nvirial++] = force->bond->virial;
if (force->angle) vptr[nvirial++] = force->angle->virial;
if (force->dihedral) vptr[nvirial++] = force->dihedral->virial;
if (force->improper) vptr[nvirial++] = force->improper->virial;
for (int i = 0; i < modify->nfix; i++)
if (modify->fix[i]->virial_flag)
vptr[nvirial++] = modify->fix[i]->virial;
}
// flag Kspace contribution separately, since not summed across procs
kspaceflag = 0;
shakeflag = bodyflag = rigidflag = poemsflag = 0;
if (force->pair) {
pairflag = 1;
pair_virial = force->pair->virial;
}
if (atom->molecular) {
if (force->bond) {
bondflag = 1;
bond_virial = force->bond->virial;
}
if (force->angle) {
angleflag = 1;
angle_virial = force->angle->virial;
}
if (force->dihedral) {
dihedralflag = 1;
dihedral_virial = force->dihedral->virial;
}
if (force->improper) {
improperflag = 1;
improper_virial = force->improper->virial;
}
}
if (force->kspace) {
kspaceflag = 1;
kspace_virial = force->kspace->virial;
}
for (int i = 0; i < modify->nfix; i++) {
if (strcmp(modify->fix[i]->style,"shake") == 0) {
shakeflag = 1;
shake_virial = modify->fix[i]->virial;
}
if (strcmp(modify->fix[i]->style,"rigid") == 0 ||
strcmp(modify->fix[i]->style,"poems") == 0) {
bodyflag = 1;
if (strcmp(modify->fix[i]->style,"rigid") == 0) {
rigidflag = 1;
rigid_virial = modify->fix[i]->virial;
} else {
poemsflag = 1;
poems_virial = modify->fix[i]->virial;
}
}
}
}
/* ----------------------------------------------------------------------
@ -166,32 +153,16 @@ void ComputePressure::compute_vector()
void ComputePressure::virial_compute(int n)
{
int i;
double v[6];
int i,j;
double v[6],*vcomponent;
for (i = 0; i < n; i++) v[i] = 0.0;
// sum contributions to virial from various forces and fixes
// sum contributions to virial from forces and fixes
if (pairflag)
for (i = 0; i < n; i++) v[i] += pair_virial[i];
if (atom->molecular) {
if (bondflag)
for (i = 0; i < n; i++) v[i] += bond_virial[i];
if (angleflag)
for (i = 0; i < n; i++) v[i] += angle_virial[i];
if (dihedralflag)
for (i = 0; i < n; i++) v[i] += dihedral_virial[i];
if (improperflag)
for (i = 0; i < n; i++) v[i] += improper_virial[i];
if (shakeflag)
for (i = 0; i < n; i++) v[i] += shake_virial[i];
}
if (bodyflag) {
if (rigidflag) for (i = 0; i < n; i++) v[i] += rigid_virial[i];
if (poemsflag) for (i = 0; i < n; i++) v[i] += poems_virial[i];
for (j = 0; j < nvirial; j++) {
vcomponent = vptr[j];
for (i = 0; i < n; i++) v[i] += vcomponent[i];
}
// sum virial across procs