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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1272 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2008-01-02 19:24:46 +00:00
parent 428ca84042
commit b2e9f7dc10
145 changed files with 2801 additions and 2615 deletions
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27
src/fix_nph.cpp
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@ -48,7 +48,7 @@ FixNPH::FixNPH(LAMMPS *lmp, int narg, char **arg) :
box_change = 1;
scalar_flag = 1;
scalar_vector_freq = 1;
extensive = 1;
extscalar = 1;
double p_period[3];
if (strcmp(arg[3],"xyz") == 0) {
@ -242,7 +242,6 @@ void FixNPH::init()
}
// set temperature and pressure ptrs
// set ptemperature only if pressure's id_pre[0] is not id_temp
int icompute = modify->find_compute(id_temp);
if (icompute < 0) error->all("Temp ID for fix nph does not exist");
@ -252,14 +251,6 @@ void FixNPH::init()
if (icompute < 0) error->all("Press ID for fix nph does not exist");
pressure = modify->compute[icompute];
if (strcmp(id_temp,pressure->id_pre[0]) == 0) ptemperature = NULL;
else {
icompute = modify->find_compute(pressure->id_pre[0]);
if (icompute < 0)
error->all("Temp ID of press ID for fix nph does not exist");
ptemperature = modify->compute[icompute];
}
// set timesteps and frequencies
// Nkt = initial value for piston mass and energy conservation
// guesstimate a unit-dependent t_initial if actual T = 0.0
@ -323,18 +314,16 @@ void FixNPH::setup()
double tmp = temperature->compute_scalar();
if (press_couple == 0) {
if (ptemperature) tmp = ptemperature->compute_scalar();
tmp = pressure->compute_scalar();
} else {
temperature->compute_vector();
if (ptemperature) ptemperature->compute_vector();
pressure->compute_vector();
}
couple();
// trigger virial computation on next timestep
pressure->add_step(update->ntimestep+1);
pressure->addstep(update->ntimestep+1);
}
/* ----------------------------------------------------------------------
@ -438,18 +427,16 @@ void FixNPH::final_integrate()
double tmp = temperature->compute_scalar();
if (press_couple == 0) {
if (ptemperature) tmp = ptemperature->compute_scalar();
tmp = pressure->compute_scalar();
} else {
temperature->compute_vector();
if (ptemperature) ptemperature->compute_vector();
pressure->compute_vector();
}
couple();
// trigger virial computation on next timestep
pressure->add_step(update->ntimestep+1);
pressure->addstep(update->ntimestep+1);
// update omega_dot
// for non-varying dims, p_freq is 0.0, so omega_dot doesn't change
@ -752,13 +739,13 @@ int FixNPH::modify_param(int narg, char **arg)
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for NPH is not for group all");
// reset id_pre[0] of pressure to new temp ID
// reset id_pre of pressure to new temp ID
icompute = modify->find_compute(id_press);
if (icompute < 0) error->all("Press ID for fix npt does not exist");
delete [] modify->compute[icompute]->id_pre[0];
modify->compute[icompute]->id_pre[0] = new char[n];
strcpy(modify->compute[icompute]->id_pre[0],id_temp);
delete [] modify->compute[icompute]->id_pre;
modify->compute[icompute]->id_pre = new char[n];
strcpy(modify->compute[icompute]->id_pre,id_temp);
return 2;