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Cleaning up files, fixing bug in berendsen

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This commit is contained in:
jtclemm
2023-07-18 09:25:22 -06:00
parent 2ef326273d
commit ec65fc48ad
3 changed files with 24 additions and 23 deletions
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35
src/fix_deform.cpp
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@ -24,6 +24,7 @@
#include "domain.h"
#include "error.h"
#include "force.h"
#include "group.h"
#include "input.h"
#include "irregular.h"
#include "kspace.h"
@ -1522,31 +1523,31 @@ double FixDeform::memory_usage()
int FixDeform::modify_param(int narg, char **arg)
{
if (!pressure_flag) error->all(FLERR,"Cannot modify fix deform without a pressure control");
if (strcmp(arg[0],"temp") == 0) {
if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify deform", error);
if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
if (tflag) {
modify->delete_compute(id_temp);
tflag = 0;
}
delete [] id_temp;
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];
temperature = modify->get_compute_by_id(arg[1]);
if (!temperature)
error->all(FLERR,"Could not find fix_modify temperature compute ID: ", arg[1]);
if (temperature->tempflag == 0)
error->all(FLERR,"Fix_modify temperature ID does not compute temperature");
error->all(FLERR,"Fix_modify temperature compute {} does not compute temperature", arg[1]);
if (temperature->igroup != 0 && comm->me == 0)
error->warning(FLERR,"Temperature for deform is not for group all");
error->warning(FLERR,"Temperature compute {} for fix {} is not for group all: {}",
arg[1], style, group->names[temperature->igroup]);
// reset id_temp of pressure to new temperature ID
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all(FLERR,"Pressure ID for fix deform does not exist");
modify->compute[icompute]->reset_extra_compute_fix(id_temp);
auto icompute = modify->get_compute_by_id(id_press);
if (!icompute)
error->all(FLERR,"Pressure compute ID {} for fix {} does not exist", id_press, style);
icompute->reset_extra_compute_fix(id_temp);
return 2;
@ -1556,15 +1557,13 @@ int FixDeform::modify_param(int narg, char **arg)
modify->delete_compute(id_press);
pflag = 0;
}
delete [] id_press;
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];
pressure = modify->get_compute_by_id(arg[1]);
if (!pressure) error->all(FLERR,"Could not find fix_modify pressure compute ID: {}", arg[1]);
if (pressure->pressflag == 0)
error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
error->all(FLERR,"Fix_modify pressure compute {} does not compute pressure", arg[1]);
return 2;
}