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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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16
src/fix_npt.cpp
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@ -162,7 +162,8 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
char **newarg = new char*[3];
newarg[0] = id_temp;
newarg[1] = "all";
newarg[2] = "temp";
if (strcmp(style,"npt") == 0) newarg[2] = "temp";
else if (strcmp(style,"npt/asphere") == 0) newarg[2] = "temp/asphere";
modify->add_compute(3,newarg);
delete [] newarg;
tflag = 1;
@ -251,6 +252,7 @@ void FixNPT::init()
// set timesteps and frequencies
dtv = update->dt;
dtq = 0.5 * update->dt;
dtf = 0.5 * update->dt * force->ftm2v;
dthalf = 0.5 * update->dt;
@ -262,10 +264,6 @@ void FixNPT::init()
nktv2p = force->nktv2p;
vol0 = domain->xprd * domain->yprd * domain->zprd;
double mass = 0.0;
for (int i = 0; i < atom->nlocal; i++) mass += atom->mass[atom->type[i]];
MPI_Allreduce(&mass,&total_mass,1,MPI_DOUBLE,MPI_SUM,world);
if (force->kspace) kspace_flag = 1;
else kspace_flag = 0;
@ -274,7 +272,7 @@ void FixNPT::init()
step_respa = ((Respa *) update->integrate)->step;
}
// detect if any fix rigid exist so rigid bodies move when box is dilated
// detect if any rigid fixes exist so rigid bodies move when box is dilated
// rfix[] = indices to each fix rigid
delete [] rfix;
@ -282,14 +280,12 @@ void FixNPT::init()
rfix = NULL;
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"rigid") == 0 ||
strcmp(modify->fix[i]->style,"poems") == 0) nrigid++;
if (modify->fix[i]->rigid_flag) nrigid++;
if (nrigid) {
rfix = new int[nrigid];
nrigid = 0;
for (int i = 0; i < modify->nfix; i++)
if (strcmp(modify->fix[i]->style,"rigid") == 0 ||
strcmp(modify->fix[i]->style,"poems") == 0) rfix[nrigid++] = i;
if (modify->fix[i]->rigid_flag) rfix[nrigid++] = i;
}
}