Loading src/USER-PLUMED/fix_plumed.cpp +38 −0 Original line number Diff line number Diff line Loading @@ -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; } src/USER-PLUMED/fix_plumed.h +1 −0 Original line number Diff line number Diff line Loading @@ -42,6 +42,7 @@ class FixPlumed : public Fix { void min_post_force(int); double compute_scalar(); void reset_dt(); int modify_param(int narg, char **arg); private: Loading Loading
src/USER-PLUMED/fix_plumed.cpp +38 −0 Original line number Diff line number Diff line Loading @@ -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; }
src/USER-PLUMED/fix_plumed.h +1 −0 Original line number Diff line number Diff line Loading @@ -42,6 +42,7 @@ class FixPlumed : public Fix { void min_post_force(int); double compute_scalar(); void reset_dt(); int modify_param(int narg, char **arg); private: Loading
