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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1646 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-03-19 21:43:26 +00:00
parent 23196923aa
commit d8ac4b822a
12 changed files with 229 additions and 152 deletions
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8
src/fix_npt.cpp
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@ -178,6 +178,8 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(style,"npt") == 0) newarg[2] = (char *) "temp";
else if (strcmp(style,"npt/asphere") == 0)
newarg[2] = (char *) "temp/asphere";
else if (strcmp(style,"npt/sphere") == 0)
newarg[2] = (char *) "temp/sphere";
modify->add_compute(3,newarg);
delete [] newarg;
tflag = 1;
@ -270,7 +272,6 @@ void FixNPT::init()
dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v;
dtq = 0.5 * update->dt;
dthalf = 0.5 * update->dt;
double freq = MAX(p_freq[0],p_freq[1]);
@ -392,7 +393,6 @@ void FixNPT::initial_integrate(int vflag)
v[i][2] = v[i][2]*factor[2] + dtfm*f[i][2];
}
}
} else if (which == BIAS) {
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -456,7 +456,6 @@ void FixNPT::final_integrate()
v[i][2] = (v[i][2] + dtfm*f[i][2]) * factor[2];
}
}
} else if (which == BIAS) {
for (i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -601,7 +600,6 @@ void FixNPT::initial_integrate_respa(int vflag, int ilevel, int flag)
v[i][2] += dtfm*f[i][2];
}
}
} else if (which == BIAS) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -667,7 +665,6 @@ void FixNPT::final_integrate_respa(int ilevel)
v[i][2] += dtfm*f[i][2];
}
}
} else if (which == BIAS) {
for (int i = 0; i < nlocal; i++) {
if (mask[i] & groupbit) {
@ -894,7 +891,6 @@ void FixNPT::reset_dt()
{
dtv = update->dt;
dtf = 0.5 * update->dt * force->ftm2v;
dtq = 0.5 * update->dt;
dthalf = 0.5 * update->dt;
double freq = MAX(p_freq[0],p_freq[1]);