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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@12693 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2014-11-17 18:11:29 +00:00
parent c5556a4cf7
commit b7ece0fb51
19 changed files with 68 additions and 22 deletions
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22
src/fix_nh.cpp
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@ -131,7 +131,8 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
pcouple = XYZ;
p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
p_period[0] = p_period[1] = p_period[2] = force->numeric(FLERR,arg[iarg+3]);
p_period[0] = p_period[1] = p_period[2] =
force->numeric(FLERR,arg[iarg+3]);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
if (dimension == 2) {
p_start[2] = p_stop[2] = p_period[2] = 0.0;
@ -143,7 +144,8 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
pcouple = NONE;
p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
p_period[0] = p_period[1] = p_period[2] = force->numeric(FLERR,arg[iarg+3]);
p_period[0] = p_period[1] = p_period[2] =
force->numeric(FLERR,arg[iarg+3]);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
if (dimension == 2) {
p_start[2] = p_stop[2] = p_period[2] = 0.0;
@ -156,11 +158,13 @@ FixNH::FixNH(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
scalexy = scalexz = scaleyz = 0;
p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
p_period[0] = p_period[1] = p_period[2] = force->numeric(FLERR,arg[iarg+3]);
p_period[0] = p_period[1] = p_period[2] =
force->numeric(FLERR,arg[iarg+3]);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
p_start[3] = p_start[4] = p_start[5] = 0.0;
p_stop[3] = p_stop[4] = p_stop[5] = 0.0;
p_period[3] = p_period[4] = p_period[5] = force->numeric(FLERR,arg[iarg+3]);
p_period[3] = p_period[4] = p_period[5] =
force->numeric(FLERR,arg[iarg+3]);
p_flag[3] = p_flag[4] = p_flag[5] = 1;
if (dimension == 2) {
p_start[2] = p_stop[2] = p_period[2] = 0.0;
@ -692,10 +696,6 @@ void FixNH::init()
void FixNH::setup(int vflag)
{
// initialize some quantities that were not available earlier
tdof = temperature->dof;
// t_target is needed by NPH and NPT in compute_scalar()
// If no thermostat or using fix nphug,
// t_target must be defined by other means.
@ -723,6 +723,8 @@ void FixNH::setup(int vflag)
if (pstat_flag) compute_press_target();
t_current = temperature->compute_scalar();
tdof = temperature->dof;
if (pstat_flag) {
if (pstyle == ISO) pressure->compute_scalar();
else pressure->compute_vector();
@ -851,6 +853,8 @@ void FixNH::final_integrate()
// compute appropriately coupled elements of mvv_current
t_current = temperature->compute_scalar();
tdof = temperature->dof;
if (pstat_flag) {
if (pstyle == ISO) pressure->compute_scalar();
else pressure->compute_vector();
@ -903,7 +907,7 @@ void FixNH::initial_integrate_respa(int vflag, int ilevel, int iloop)
temperature->compute_scalar();
pressure->compute_scalar();
} else {
temperature->compute_vector();
temperature->compute_vector();
pressure->compute_vector();
}
couple();