Commit 54f998bd authored by lucienPan's avatar lucienPan
Browse files

Patch of Dihedral class2 KOKKOS 

Since the costh12, costh13, costh23 and c0 are declared as const,
a hack using const_cast is used to work around this.
parent c14ac533

src/KOKKOS/dihedral_class2_kokkos.cpp

+10 −4
Original line number Diff line number Diff line
@@ -253,10 +253,16 @@ 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;

  {

    F_FLOAT& ctmp12 = const_cast<F_FLOAT&>(costh12);

    F_FLOAT& ctmp13 = const_cast<F_FLOAT&>(costh13);

    F_FLOAT& ctmp23 = const_cast<F_FLOAT&>(costh23);

    F_FLOAT& ctmp0  = const_cast<F_FLOAT&>(c0);

    ctmp12 = MAX(MIN(costh12, 1.0), -1.0);

    ctmp13 = MAX(MIN(costh13, 1.0), -1.0);

    ctmp23 = MAX(MIN(costh23, 1.0), -1.0);

    ctmp0  = costh13;

  }



  // cos and sin of 2 angles and final c

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