Improve doxygen in some nblib listed forces files

[alexxy/gromacs.git] / api / nblib / listed_forces / dataflow.hpp

diff --git a/api/nblib/listed_forces/dataflow.hpp b/api/nblib/listed_forces/dataflow.hpp
index 1d20bf704a32d9c7f3cefaed8276a5201511cb35..74b3bcca53c23f9efaff3e3a3f0297a407f08381 100644 (file)
--- a/api/nblib/listed_forces/dataflow.hpp
+++ b/api/nblib/listed_forces/dataflow.hpp
@@ -72,8 +72,8 @@ inline ShiftForce* accessShiftForces(int shiftIndex, gmx::ArrayRef<ShiftForce> s
 }
 
 //! \brief dummy op in case shift forces are not computed (will be removed by the compiler)
-inline std::nullptr_t accessShiftForces([[maybe_unused]] int shiftIndex,
-                                        [[maybe_unused]] gmx::ArrayRef<std::nullptr_t> shiftForces)
+inline std::nullptr_t accessShiftForces(int /* shiftIndex */,
+                                        gmx::ArrayRef<std::nullptr_t> /* shiftForces */)
 {
     return nullptr;
 }
@@ -149,7 +149,7 @@ addTwoCenterAggregate(const ThreeCenterType& parameters, const BasicVector& rij,
                       BasicVector* fi, BasicVector* fj, BasicVector* fk,
                       ShiftForce* shf_ij, ShiftForce* shf_kj, ShiftForce* shf_c)
 {
-    if (parameters.manifest == ThreeCenterType::Cargo::ij)
+if (parameters.manifest == ThreeCenterType::Cargo::ij)
     {
         // i-j bond
         return computeTwoCenter(parameters.twoCenter(), rij, fi, fj, shf_ij, shf_c);
@@ -167,15 +167,15 @@ addTwoCenterAggregate(const ThreeCenterType& parameters, const BasicVector& rij,
 template<class ThreeCenterType, class BasicVector, class ShiftForce>
 inline NBLIB_ALWAYS_INLINE
 std::enable_if_t<!HasTwoCenterAggregate<ThreeCenterType>::value, BasicVectorValueType_t<BasicVector>>
-addTwoCenterAggregate([[maybe_unused]] const ThreeCenterType& parameters,
-                      [[maybe_unused]] const BasicVector& rij,
-                      [[maybe_unused]] const BasicVector& rkj,
-                      [[maybe_unused]] BasicVector* fi,
-                      [[maybe_unused]] BasicVector* fj,
-                      [[maybe_unused]] BasicVector* fk,
-                      [[maybe_unused]] ShiftForce* shf_ij,
-                      [[maybe_unused]] ShiftForce* shf_kj,
-                      [[maybe_unused]] ShiftForce* shf_c)
+addTwoCenterAggregate(const ThreeCenterType& /* parameters */,
+                      const BasicVector& /* rij */,
+                      const BasicVector& /* rkj */,
+                      BasicVector* /* fi */,
+                      BasicVector* /* fj */,
+                      BasicVector* /* fk */,
+                      ShiftForce* /* shf_ij */,
+                      ShiftForce* /* shf_kj */,
+                      ShiftForce* /* shf_c */)
 {
     return 0.0;
 };
@@ -200,6 +200,82 @@ auto computeThreeCenter(const ThreeCenterType& parameters, const BasicVector& ri
     return energy;
 }
 
+template<class BasicVector, class ShiftForce>
+inline NBLIB_ALWAYS_INLINE
+auto computeThreeCenter(const LinearAngle& parameters, const BasicVector& rij, const BasicVector& rkj,
+                        const BasicVector& /* rik */, BasicVector* fi, BasicVector* fj, BasicVector* fk,
+                        ShiftForce* shf_ij, ShiftForce* shf_kj, ShiftForce* shf_c)
+{
+    using ValueType = BasicVectorValueType_t<BasicVector>;
+
+    ValueType b  = parameters.equilConstant() - 1;
+    auto dr_vec  = b * rkj - parameters.equilConstant() * rij;
+    ValueType dr = norm(dr_vec);
+
+    auto [ci, ck, energy] = threeCenterKernel(dr, parameters);
+
+    BasicVector fi_loc = ci * dr_vec;
+    BasicVector fk_loc = ck * dr_vec;
+    BasicVector fj_loc = ValueType(-1.0) * (fi_loc + fk_loc);
+    *fi += fi_loc;
+    *fj += fj_loc;
+    *fk += fk_loc;
+
+    addShiftForce(fi_loc, shf_ij);
+    addShiftForce(fj_loc, shf_c);
+    addShiftForce(fk_loc, shf_kj);
+
+    return energy;
+}
+
+template<class BasicVector, class ShiftForce>
+inline NBLIB_ALWAYS_INLINE
+auto computeThreeCenter(const CrossBondBond& parameters, const BasicVector& rij, const BasicVector& rkj,
+                        const BasicVector& /* rik */, BasicVector* fi, BasicVector* fj, BasicVector* fk,
+                        ShiftForce* shf_ij, ShiftForce* shf_kj, ShiftForce* shf_c)
+{
+    using ValueType = BasicVectorValueType_t<BasicVector>;
+    // 28 flops from the norm() calls
+    auto [ci, ck, energy] = threeCenterKernel(norm(rij), norm(rkj), parameters);
+
+    BasicVector fi_loc = ci * rij;
+    BasicVector fk_loc = ck * rkj;
+    BasicVector fj_loc = ValueType(-1.0) * (fi_loc + fk_loc);
+    *fi += fi_loc;
+    *fj += fj_loc;
+    *fk += fk_loc;
+
+    addShiftForce(fi_loc, shf_ij);
+    addShiftForce(fj_loc, shf_c);
+    addShiftForce(fk_loc, shf_kj);
+
+    return energy;
+}
+
+template<class BasicVector, class ShiftForce>
+inline NBLIB_ALWAYS_INLINE
+auto computeThreeCenter(const CrossBondAngle& parameters, const BasicVector& rij, const BasicVector& rkj,
+                        const BasicVector& rik, BasicVector* fi, BasicVector* fj, BasicVector* fk,
+                        ShiftForce* shf_ij, ShiftForce* shf_kj, ShiftForce* shf_c)
+{
+    using ValueType = BasicVectorValueType_t<BasicVector>;
+    // 42 flops from the norm() calls
+    auto [ci, cj, ck, energy] = threeCenterKernel(norm(rij), norm(rkj), norm(rik), parameters);
+
+    BasicVector fi_loc = ci * rij + ck * rik;
+    BasicVector fk_loc = cj * rkj - ck * rik;
+    BasicVector fj_loc = ValueType(-1.0) * (fi_loc + fk_loc);
+    *fi += fi_loc;
+    *fj += fj_loc;
+    *fk += fk_loc;
+
+    addShiftForce(fi_loc, shf_ij);
+    addShiftForce(fj_loc, shf_c);
+    addShiftForce(fk_loc, shf_kj);
+
+    return energy;
+}
+
 /*! \brief Calculate three-center interactions
  *
  * \tparam Force buffer type
@@ -280,14 +356,14 @@ addThreeCenterAggregate(const FourCenterType& parameters,
 template<class FourCenterType, class BasicVector>
 inline NBLIB_ALWAYS_INLINE
 std::enable_if_t<!HasThreeCenterAggregate<FourCenterType>::value, BasicVectorValueType_t<BasicVector>>
-addThreeCenterAggregate([[maybe_unused]] const FourCenterType& parameters,
-                        [[maybe_unused]] const BasicVector& rij,
-                        [[maybe_unused]] const BasicVector& rkj,
-                        [[maybe_unused]] const BasicVector& rkl,
-                        [[maybe_unused]] BasicVector* fi,
-                        [[maybe_unused]] BasicVector* fj,
-                        [[maybe_unused]] BasicVector* fk,
-                        [[maybe_unused]] BasicVector* fl)
+addThreeCenterAggregate(const FourCenterType& /* parameters*/,
+                        const BasicVector& /* rij */,
+                        const BasicVector& /* rkj */,
+                        const BasicVector& /* rkl */,
+                        BasicVector* /* fi */,
+                        BasicVector* /* fj */,
+                        BasicVector* /* fk */,
+                        BasicVector* /* fl */)
 {
     return 0.0;
 };
@@ -408,8 +484,9 @@ auto dispatchInteraction(InteractionIndex<FiveCenterType> index,
     FiveCenterType fiveCenterTypeParams = parameters[std::get<5>(index)];
 
     // this dispatch function is not in use yet, because CMap is not yet implemented
-    // we don't want to add [[maybe_unused]] in the signature
-    // and we also don't want compiler warnings, so we cast to void
+    // we don't want to add [[maybe_unused]] in the signature since the params will
+    // be used once CMap is implemented, and we also don't want compiler warnings,
+    // so we cast to void.
     (void)fiveCenterTypeParams;
     (void)forces;