Removed unnecessary changes to ComputePressure

src/compute_pressure.cpp

@@ -261,60 +261,6 @@ void ComputePressure::compute_vector()
   }
 }
 
-/* ----------------------------------------------------------------------
-   compute pressure tensor
-   assume KE tensor has already been computed
-------------------------------------------------------------------------- */
-
-void ComputePressure::compute_vector_ke_scalar()
-{
-  invoked_vector = update->ntimestep;
-  if (update->vflag_global != invoked_vector)
-    error->all(FLERR,"Virial was not tallied on needed timestep");
-
-  if (force->kspace && kspace_virial && force->kspace->scalar_pressure_flag)
-    error->all(FLERR,"Must use 'kspace_modify pressure/scalar no' for "
-               "tensor components with kspace_style msm");
-
-  // invoke temperature if it hasn't been already
-
-  double t;
-  if (keflag) {
-    if (temperature->invoked_scalar != update->ntimestep)
-      t = temperature->compute_scalar();
-    else t = temperature->scalar;
-  }
-
-  if (dimension == 3) {
-    inv_volume = 1.0 / (domain->xprd * domain->yprd * domain->zprd);
-    virial_compute(6,3);
-    if (keflag) {
-      double kescalar = temperature->dof * boltz * t / 3.0;
-      for (int i = 0; i < 3; i++)
-        vector[i] = (kescalar + virial[i]) * inv_volume * nktv2p;
-      for (int i = 3; i < 6; i++)
-        vector[i] = virial[i] * inv_volume * nktv2p;
-    } else
-      for (int i = 0; i < 6; i++)
-        vector[i] = virial[i] * inv_volume * nktv2p;
-  } else {
-    inv_volume = 1.0 / (domain->xprd * domain->yprd);
-    virial_compute(4,2);
-    if (keflag) {
-      double kescalar = temperature->dof * boltz * t / 2.0;
-      vector[0] = (kescalar + virial[0]) * inv_volume * nktv2p;
-      vector[1] = (kescalar + virial[1]) * inv_volume * nktv2p;
-      vector[3] = virial[3] * inv_volume * nktv2p;
-      vector[2] = vector[4] = vector[5] = 0.0;
-    } else {
-      vector[0] = virial[0] * inv_volume * nktv2p;
-      vector[1] = virial[1] * inv_volume * nktv2p;
-      vector[3] = virial[3] * inv_volume * nktv2p;
-      vector[2] = vector[4] = vector[5] = 0.0;
-    }
-  }
-}
-
 /* ---------------------------------------------------------------------- */
 
 void ComputePressure::virial_compute(int n, int ndiag)

src/compute_pressure.h

@@ -31,7 +31,6 @@ class ComputePressure : public Compute {
   virtual void init();
   virtual double compute_scalar();
   virtual void compute_vector();
-  void compute_vector_ke_scalar();
   void reset_extra_compute_fix(const char *);
 
  protected:

src/fix_nh.cpp

@@ -29,7 +29,6 @@
 #include "modify.h"
 #include "fix_deform.h"
 #include "compute.h"
-#include "compute_pressure.h"
 #include "kspace.h"
 #include "update.h"
 #include "respa.h"
@@ -778,7 +777,7 @@ void FixNH::setup(int /*vflag*/)
 
   if (pstat_flag) {
     if (pstyle == ISO) pressure->compute_scalar();
-    else ((ComputePressure *)pressure)->compute_vector_ke_scalar();
+    else pressure->compute_vector();
     couple();
     pressure->addstep(update->ntimestep+1);
   }
@@ -851,7 +850,7 @@ void FixNH::initial_integrate(int /*vflag*/)
       pressure->compute_scalar();
     } else {
       temperature->compute_vector();
-      ((ComputePressure *)pressure)->compute_vector_ke_scalar();
+      pressure->compute_vector();
     }
     couple();
     pressure->addstep(update->ntimestep+1);
@@ -913,7 +912,7 @@ void FixNH::final_integrate()
     if (pstyle == ISO) pressure->compute_scalar();
     else {
       temperature->compute_vector();
-      ((ComputePressure *)pressure)->compute_vector_ke_scalar();
+      pressure->compute_vector();
     }
     couple();
     pressure->addstep(update->ntimestep+1);
@@ -965,7 +964,7 @@ void FixNH::initial_integrate_respa(int /*vflag*/, int ilevel, int /*iloop*/)
         pressure->compute_scalar();
       } else {
         temperature->compute_vector();
-        ((ComputePressure *)pressure)->compute_vector_ke_scalar();
+        pressure->compute_vector();
       }
       couple();
       pressure->addstep(update->ntimestep+1);