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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1000 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-10-10 22:22:16 +00:00
parent d914548318
commit 0f3f037edc
53 changed files with 233 additions and 69 deletions
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17
src/fix_npt.cpp
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@ -48,6 +48,7 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
box_change = 1;
scalar_flag = 1;
scalar_vector_freq = 1;
extensive = 1;
t_start = atof(arg[3]);
t_stop = atof(arg[4]);
@ -273,8 +274,8 @@ void FixNPT::init()
// set timesteps and frequencies
dtv = update->dt;
dtq = 0.5 * 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]);
@ -825,3 +826,17 @@ double FixNPT::compute_scalar()
return energy;
}
/* ---------------------------------------------------------------------- */
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]);
freq = MAX(freq,p_freq[2]);
drag_factor = 1.0 - (update->dt * freq * drag);
}