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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@987 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-10-09 17:20:33 +00:00
parent 88d8a739fa
commit 1dec0d587b
27 changed files with 360 additions and 175 deletions
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9
src/fix_nph.cpp
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@ -46,6 +46,8 @@ FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
restart_global = 1;
pressure_every = 1;
box_change = 1;
scalar_flag = 1;
scalar_vector_freq = 1;
double p_period[3];
if (strcmp(arg[3],"xyz") == 0) {
@ -306,7 +308,7 @@ void FixNPH::init()
void FixNPH::setup()
{
p_target[0] = p_start[0]; // needed by thermo() method
p_target[0] = p_start[0]; // used by compute_scalar()
p_target[1] = p_start[1];
p_target[2] = p_start[2];
@ -767,7 +769,7 @@ int FixNPH::modify_param(int narg, char **arg)
/* ---------------------------------------------------------------------- */
double FixNPH::thermo(int n)
double FixNPH::compute_scalar()
{
double volume;
if (dimension == 3) volume = domain->xprd * domain->yprd * domain->zprd;
@ -781,6 +783,5 @@ double FixNPH::thermo(int n)
energy += 0.5*nkt*omega_dot[i]*omega_dot[i] /
(p_freq[i]*p_freq[i]) + p_target[i]*(volume-vol0) / (pdim*nktv2p);
if (n == 0) return energy;
else return 0.0;
return energy;
}