diff --git a/src/CORESHELL/compute_temp_cs.cpp b/src/CORESHELL/compute_temp_cs.cpp index 2ac071e8b2..73edbd1313 100644 --- a/src/CORESHELL/compute_temp_cs.cpp +++ b/src/CORESHELL/compute_temp_cs.cpp @@ -208,7 +208,7 @@ void ComputeTempCS::setup() void ComputeTempCS::dof_compute() { - fix_dof = modify->adjust_dof_fix(igroup); + adjust_dof_fix(); int nper = domain->dimension; double natoms = group->count(igroup); dof = nper * natoms; @@ -256,7 +256,7 @@ double ComputeTempCS::compute_scalar() MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world); if (dynamic) dof_compute(); - if (tfactor == 0.0 && scalar != 0.0) + if (tfactor == 0.0 && atom->natoms != 0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); scalar *= tfactor; return scalar; diff --git a/src/USER-EFF/compute_temp_deform_eff.cpp b/src/USER-EFF/compute_temp_deform_eff.cpp index cb0cf0f7f2..7472b4d230 100644 --- a/src/USER-EFF/compute_temp_deform_eff.cpp +++ b/src/USER-EFF/compute_temp_deform_eff.cpp @@ -100,7 +100,7 @@ void ComputeTempDeformEff::setup() void ComputeTempDeformEff::dof_compute() { - fix_dof = modify->adjust_dof_fix(igroup); + adjust_dof_fix(); double natoms = group->count(igroup); dof = domain->dimension * natoms; dof -= extra_dof + fix_dof; @@ -174,7 +174,7 @@ double ComputeTempDeformEff::compute_scalar() MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world); if (dynamic) dof_compute(); - if (tfactor == 0.0 && scalar != 0.0) + if (tfactor == 0.0 && atom->natoms != 0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); scalar *= tfactor; return scalar; diff --git a/src/USER-EFF/compute_temp_eff.cpp b/src/USER-EFF/compute_temp_eff.cpp index 74d3c188b2..9f1bafdd49 100644 --- a/src/USER-EFF/compute_temp_eff.cpp +++ b/src/USER-EFF/compute_temp_eff.cpp @@ -24,7 +24,6 @@ #include "update.h" #include "force.h" #include "domain.h" -#include "modify.h" #include "group.h" #include "error.h" @@ -67,7 +66,7 @@ void ComputeTempEff::setup() void ComputeTempEff::dof_compute() { - fix_dof = modify->adjust_dof_fix(igroup); + adjust_dof_fix(); double natoms = group->count(igroup); dof = domain->dimension * natoms; dof -= extra_dof + fix_dof; @@ -121,7 +120,7 @@ double ComputeTempEff::compute_scalar() MPI_Allreduce(&t,&scalar,1,MPI_DOUBLE,MPI_SUM,world); if (dynamic) dof_compute(); - if (tfactor == 0.0 && scalar != 0.0) + if (tfactor == 0.0 && atom->natoms != 0) error->all(FLERR,"Temperature compute degrees of freedom < 0"); scalar *= tfactor; return scalar;