diff --git a/src/compute.cpp b/src/compute.cpp index 5a5a0684b4..63a00daa7f 100644 --- a/src/compute.cpp +++ b/src/compute.cpp @@ -141,12 +141,6 @@ void Compute::modify_params(int narg, char **arg) else if (strcmp(arg[iarg+1],"yes") == 0) dynamic_user = 1; else error->all(FLERR,"Illegal compute_modify command"); iarg += 2; - } else if (strcmp(arg[iarg],"thermo") == 0) { - if (iarg+2 > narg) error->all(FLERR,"Illegal compute_modify command"); - if (strcmp(arg[iarg+1],"no") == 0) thermoflag = 0; - else if (strcmp(arg[iarg+1],"yes") == 0) thermoflag = 1; - else error->all(FLERR,"Illegal compute_modify command"); - iarg += 2; } else error->all(FLERR,"Illegal compute_modify command"); } } diff --git a/src/compute.h b/src/compute.h index 6eabbb7bb6..32290a07c0 100644 --- a/src/compute.h +++ b/src/compute.h @@ -151,7 +151,6 @@ class Compute : protected Pointers { int fix_dof; // DOF due to fixes int dynamic; // recount atoms for temperature computes int dynamic_user; // user request for temp compute to be dynamic - int thermoflag; // 1 if include fix PE for PE computes double vbias[3]; // stored velocity bias for one atom double **vbiasall; // stored velocity bias for all atoms diff --git a/src/compute_pe.cpp b/src/compute_pe.cpp index 1055ab4eb1..342c1c5cc5 100644 --- a/src/compute_pe.cpp +++ b/src/compute_pe.cpp @@ -46,12 +46,12 @@ ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) : pairflag = 1; bondflag = angleflag = dihedralflag = improperflag = 1; kspaceflag = 1; - thermoflag = 1; + fixflag = 1; } else { pairflag = 0; bondflag = angleflag = dihedralflag = improperflag = 0; kspaceflag = 0; - thermoflag = 0; + fixflag = 0; int iarg = 3; while (iarg < narg) { if (strcmp(arg[iarg],"pair") == 0) pairflag = 1; @@ -60,6 +60,7 @@ ComputePE::ComputePE(LAMMPS *lmp, int narg, char **arg) : else if (strcmp(arg[iarg],"dihedral") == 0) dihedralflag = 1; else if (strcmp(arg[iarg],"improper") == 0) improperflag = 1; else if (strcmp(arg[iarg],"kspace") == 0) kspaceflag = 1; + else if (strcmp(arg[iarg],"fix") == 0) fixflag = 1; else error->all(FLERR,"Illegal compute pe command"); iarg++; } @@ -94,7 +95,7 @@ double ComputePE::compute_scalar() scalar += force->pair->etail / volume; } - if (thermoflag && modify->n_thermo_energy) scalar += modify->thermo_energy(); + if (fixflag && modify->n_thermo_energy) scalar += modify->thermo_energy(); return scalar; } diff --git a/src/compute_pe.h b/src/compute_pe.h index 175d860a69..4048166939 100644 --- a/src/compute_pe.h +++ b/src/compute_pe.h @@ -32,7 +32,7 @@ class ComputePE : public Compute { double compute_scalar(); private: - int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag; + int pairflag,bondflag,angleflag,dihedralflag,improperflag,kspaceflag,fixflag; }; }