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Added functionality to support fix modify for fix plumed

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This commit is contained in:
Gareth Tribello
2018-11-04 11:24:01 +00:00
parent 8cb665f013
commit a051d61e1f
2 changed files with 39 additions and 0 deletions
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38
src/USER-PLUMED/fix_plumed.cpp
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@ -456,4 +456,42 @@ double FixPlumed::compute_scalar()
return bias;
}
int FixPlumed::modify_param(int narg, char **arg)
{
if (strcmp(arg[0],"pe") == 0) {
if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
modify->delete_compute(id_pe); delete [] id_pe;
int n = strlen(arg[1]) + 1;
id_pe = new char[n];
strcpy(id_pe,arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all(FLERR,"Could not find fix_modify potential energy ID");
c_pe = modify->compute[icompute];
if (c_pe->peflag == 0)
error->all(FLERR,"Fix_modify plmd_pe ID does not compute potential energy");
if (c_pe->igroup != 0 && comm->me == 0)
error->warning(FLERR,"Potential for fix PLUMED is not for group all");
return 2;
} else if (strcmp(arg[0],"press") == 0) {
if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
modify->delete_compute(id_press); delete [] id_press;
int n = strlen(arg[1]) + 1;
id_press = new char[n];
strcpy(id_press,arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
c_press = modify->compute[icompute];
if (c_press->pressflag == 0)
error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
return 2;
}
return 0;
}