Commit 62b9fa22 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

when computing only rotational temperature, we must not subtract the default n-dim extra DOFs

parent 1725832b

src/ASPHERE/compute_temp_asphere.cpp

+5 −0
Original line number Diff line number Diff line
@@ -73,6 +73,11 @@ ComputeTempAsphere::ComputeTempAsphere(LAMMPS *lmp, int narg, char **arg) : 
    } else error->all(FLERR,"Illegal compute temp/asphere command");

  }



  // when computing only the rotational temperature,

  // do not remove DOFs for translation as set by default



  if (mode == ROTATE) extra_dof = 0;



  vector = new double[6];



}

src/compute_temp_sphere.cpp

+5 −0
Original line number Diff line number Diff line
@@ -67,6 +67,11 @@ ComputeTempSphere::ComputeTempSphere(LAMMPS *lmp, int narg, char **arg) : 
    } else error->all(FLERR,"Illegal compute temp/sphere command");

  }



  // when computing only the rotational temperature,

  // do not remove DOFs for translation as set by default



  if (mode == ROTATE) extra_dof = 0;



  vector = new double[6];



  // error checks

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