Commit 6e6f9038 authored by Sebastian Hütter's avatar Sebastian Hütter
Browse files

use ev_init for angles

parent c7af948d

src/CLASS2/angle_class2.cpp

+1 −2
Original line number Diff line number Diff line
@@ -78,8 +78,7 @@ void AngleClass2::compute(int eflag, int vflag) 
  double vx11,vx12,vy11,vy12,vz11,vz12,vx21,vx22,vy21,vy22,vz21,vz22;



  eangle = 0.0;

  if (eflag || vflag) ev_setup(eflag,vflag);

  else evflag = 0;

  ev_init(eflag,vflag);



  double **x = atom->x;

  double **f = atom->f;

src/KOKKOS/angle_charmm_kokkos.cpp

+1 −2
Original line number Diff line number Diff line
@@ -64,8 +64,7 @@ void AngleCharmmKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  eflag = eflag_in;

  vflag = vflag_in;



  if (eflag || vflag) ev_setup(eflag,vflag,0);

  else evflag = 0;

  ev_init(eflag,vflag,0);



  // reallocate per-atom arrays if necessary

src/KOKKOS/angle_class2_kokkos.cpp

+1 −2
Original line number Diff line number Diff line
@@ -64,8 +64,7 @@ void AngleClass2Kokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  eflag = eflag_in;

  vflag = vflag_in;



  if (eflag || vflag) ev_setup(eflag,vflag,0);

  else evflag = 0;

  ev_init(eflag,vflag,0);



  // reallocate per-atom arrays if necessary

src/KOKKOS/angle_cosine_kokkos.cpp

+1 −2
Original line number Diff line number Diff line
@@ -64,8 +64,7 @@ void AngleCosineKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  eflag = eflag_in;

  vflag = vflag_in;



  if (eflag || vflag) ev_setup(eflag,vflag,0);

  else evflag = 0;

  ev_init(eflag,vflag,0);



  // reallocate per-atom arrays if necessary

src/KOKKOS/angle_harmonic_kokkos.cpp

+1 −2
Original line number Diff line number Diff line
@@ -64,8 +64,7 @@ void AngleHarmonicKokkos<DeviceType>::compute(int eflag_in, int vflag_in) 
  eflag = eflag_in;

  vflag = vflag_in;



  if (eflag || vflag) ev_setup(eflag,vflag,0);

  else evflag = 0;

  ev_init(eflag,vflag,0);



  // reallocate per-atom arrays if necessary

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