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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_npt.cpp
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@ -47,7 +47,7 @@ FixNPT::FixNPT(LAMMPS *lmp, int narg, char **arg) :
box_change = 1;
scalar_flag = 1;
scalar_vector_freq = 1;
extensive = 1;
extscalar = 1;
t_start = atof(arg[3]);
t_stop = atof(arg[4]);
@ -252,7 +252,6 @@ void FixNPT::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 npt does not exist");
@ -262,14 +261,6 @@ void FixNPT::init()
if (icompute < 0) error->all("Press ID for fix npt 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 npt does not exist");
ptemperature = modify->compute[icompute];
}
// set timesteps and frequencies
dtv = update->dt;
@ -325,18 +316,16 @@ void FixNPT::setup()
t_current = temperature->compute_scalar();
if (press_couple == 0) {
if (ptemperature) double ptmp = ptemperature->compute_scalar();
double 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);
}
/* ----------------------------------------------------------------------
@ -448,18 +437,16 @@ void FixNPT::final_integrate()
t_current = temperature->compute_scalar();
if (press_couple == 0) {
if (ptemperature) double ptmp = ptemperature->compute_scalar();
double 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 eta_dot
@ -781,13 +768,13 @@ int FixNPT::modify_param(int narg, char **arg)
if (temperature->igroup != 0 && comm->me == 0)
error->warning("Temperature for NPT 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;