Commit c14ac533 authored by lucienPan's avatar lucienPan
Browse files

Patch of class2 dihedral in OMP and Kokkos

parent 738f155c

src/KOKKOS/dihedral_class2_kokkos.cpp

+5 −0
Original line number Diff line number Diff line
@@ -253,6 +253,11 @@ void DihedralClass2Kokkos<DeviceType>::operator()(TagDihedralClass2Compute<NEWTO 
  const F_FLOAT costh13 = c0;

  const F_FLOAT costh23 = (vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z) * r12c2;



  costh12 = MAX(MIN(costh12, 1.0), -1.0);

  costh13 = MAX(MIN(costh13, 1.0), -1.0);

  costh23 = MAX(MIN(costh23, 1.0), -1.0);

  c0 = costh13;



  // cos and sin of 2 angles and final c



  F_FLOAT sin2 = MAX(1.0 - costh12*costh12,0.0);

src/USER-OMP/dihedral_class2_omp.cpp

+5 −0
Original line number Diff line number Diff line
@@ -159,6 +159,11 @@ void DihedralClass2OMP::eval(int nfrom, int nto, ThrData * const thr) 
    costh13 = c0;

    costh23 = (vb2xm*vb3x + vb2ym*vb3y + vb2zm*vb3z) * r12c2;



    costh12 = MAX(MIN(costh12, 1.0), -1.0);

    costh13 = MAX(MIN(costh13, 1.0), -1.0);

    costh23 = MAX(MIN(costh23, 1.0), -1.0);

    c0 = costh13;



    // cos and sin of 2 angles and final c



    sin2 = MAX(1.0 - costh12*costh12,0.0);

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