diff --git a/src/compute_temp_profile.cpp b/src/compute_temp_profile.cpp index a2dfb741e4..a64b0e0321 100644 --- a/src/compute_temp_profile.cpp +++ b/src/compute_temp_profile.cpp @@ -118,8 +118,7 @@ ComputeTempProfile::ComputeTempProfile(LAMMPS *lmp, int narg, char **arg) : nbins = nbinx*nbiny*nbinz; if (nbins <= 0) error->all(FLERR,"Illegal compute temp/profile command"); - nconstraints = (xflag==0 ? 0 : 1) + (yflag==0 ? 0 : 1) + (zflag==0 ? 0 : 1); - nconstraints *= nbins; + nstreaming = (xflag==0 ? 0 : 1) + (yflag==0 ? 0 : 1) + (zflag==0 ? 0 : 1); reset_extra_dof(); memory->create(vbin,nbins,ncount,"temp/profile:vbin"); @@ -203,7 +202,7 @@ void ComputeTempProfile::dof_compute() // subtract additional Nbins DOF for each adjusted direction, // as in Evans and Morriss paper - dof -= extra_dof + fix_dof + nconstraints; + dof -= extra_dof + fix_dof + nstreaming*nbins; if (dof > 0) tfactor = force->mvv2e / (dof * force->boltz); else tfactor = 0.0; } @@ -347,7 +346,7 @@ void ComputeTempProfile::compute_array() double dofbin, tfactorbin; for (i = 0; i < nbins; i++) { if (array[i][0] > 0.0) { - dofbin = nper*array[i][0] - nconstraints/nbins; + dofbin = nper*array[i][0] - nstreaming; if (dofbin > 0) tfactorbin = force->mvv2e / (dofbin * force->boltz); else tfactorbin = 0.0; array[i][1] = tfactorbin*tbinall[i]; diff --git a/src/compute_temp_profile.h b/src/compute_temp_profile.h index 5e62d923b7..c6d2243148 100644 --- a/src/compute_temp_profile.h +++ b/src/compute_temp_profile.h @@ -48,7 +48,7 @@ class ComputeTempProfile : public Compute { int nbinx,nbiny,nbinz,nbins; int ivx,ivy,ivz; double tfactor; - double nconstraints; + double nstreaming; int box_change,triclinic; int *periodicity;