ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Initial modifications LAMMPS code clinic 2022

Browse Source
This commit is contained in:
Fernando Posada
2022-08-08 17:31:42 -04:00
parent fb2dd26d45
commit 899fa8166a
1 changed files with 19 additions and 19 deletions
Download Patch File Download Diff File Expand all files Collapse all files

38
src/fix_nh.cpp
View File

@ -658,19 +658,19 @@ void FixNH::init()
// set temperature and pressure ptrs
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all(FLERR,"Temperature ID for fix nvt/npt does not exist");
temperature = modify->compute[icompute];
auto icompute = modify->get_compute_by_id(id_temp);
if (!icompute)
error->all(FLERR,"Temperature ID {} for fix nvt/npt does not exist", id_temp);
temperature = icompute;
if (temperature->tempbias) which = BIAS;
else which = NOBIAS;
if (pstat_flag) {
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all(FLERR,"Pressure ID for fix npt/nph does not exist");
pressure = modify->compute[icompute];
icompute = modify->get_compute_by_id(id_press);
if (!icompute)
error->all(FLERR,"Pressure ID {} for fix npt/nph does not exist", id_press);
pressure = icompute;
}
// set timesteps and frequencies
@ -1411,10 +1411,10 @@ int FixNH::modify_param(int narg, char **arg)
delete [] id_temp;
id_temp = utils::strdup(arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0)
error->all(FLERR,"Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
auto icompute = modify->get_compute_by_id(arg[1]);
if (!icompute)
error->all(FLERR,"Could not find fix_modify temperature ID {}", arg[1]);
temperature = icompute;
if (temperature->tempflag == 0)
error->all(FLERR,
@ -1425,10 +1425,10 @@ int FixNH::modify_param(int narg, char **arg)
// reset id_temp of pressure to new temperature ID
if (pstat_flag) {
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all(FLERR,"Pressure ID for fix modify does not exist");
modify->compute[icompute]->reset_extra_compute_fix(id_temp);
icompute = modify->get_compute_by_id(id_press);
if (!icompute)
error->all(FLERR,"Pressure ID {} for fix modify does not exist", id_press);
icompute->reset_extra_compute_fix(id_temp);
}
return 2;
@ -1443,9 +1443,9 @@ int FixNH::modify_param(int narg, char **arg)
delete [] id_press;
id_press = utils::strdup(arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
pressure = modify->compute[icompute];
auto icompute = modify->get_compute_by_id(arg[1]);
if (!icompute) error->all(FLERR,"Could not find fix_modify pressure ID {}", arg[1]);
pressure = icompute;
if (pressure->pressflag == 0)
error->all(FLERR,"Fix_modify pressure ID does not compute pressure");