Merge pull request #937 from stanmoore1/kk_bonds (6cb0c2e9) · Commits · 郑智淋 / lammps

src/CLASS2/angle_class2.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -30,9 +30,9 @@ class AngleClass2 : public Angle {
		AngleClass2(class LAMMPS *);
		virtual ~AngleClass2();
		virtual void compute(int, int);
		void coeff(int, char **);
		virtual void coeff(int, char **);
		double equilibrium_angle(int);
		void write_restart(FILE *);
		virtual void write_restart(FILE *);
		void read_restart(FILE *);
		void write_data(FILE *);
		double single(int, int, int, int);

src/CLASS2/bond_class2.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -30,10 +30,10 @@ class BondClass2 : public Bond {
		BondClass2(class LAMMPS *);
		virtual ~BondClass2();
		virtual void compute(int, int);
		void coeff(int, char **);
		virtual void coeff(int, char **);
		double equilibrium_distance(int);
		void write_restart(FILE *);
		void read_restart(FILE *);
		virtual void read_restart(FILE *);
		void write_data(FILE *);
		double single(int, double, int, int, double &);

src/CLASS2/dihedral_class2.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -30,9 +30,9 @@ class DihedralClass2 : public Dihedral {
		DihedralClass2(class LAMMPS *);
		virtual ~DihedralClass2();
		virtual void compute(int, int);
		void coeff(int, char **);
		virtual void coeff(int, char **);
		void write_restart(FILE *);
		void read_restart(FILE *);
		virtual void read_restart(FILE *);
		void write_data(FILE *);

		protected:

src/CLASS2/improper_class2.h

+2 −2

Original line number	Diff line number	Diff line
		@@ -30,9 +30,9 @@ class ImproperClass2 : public Improper {
		ImproperClass2(class LAMMPS *);
		virtual ~ImproperClass2();
		virtual void compute(int, int);
		void coeff(int, char **);
		virtual void coeff(int, char **);
		void write_restart(FILE *);
		void read_restart(FILE *);
		virtual void read_restart(FILE *);
		void write_data(FILE *);

		protected:

src/KOKKOS/angle_charmm_kokkos.cpp

+37 −0

Original line number	Diff line number	Diff line
		@@ -292,7 +292,44 @@ void AngleCharmmKokkos<DeviceType>::coeff(int narg, char **arg)
		k_theta0.template sync<DeviceType>();
		k_k_ub.template sync<DeviceType>();
		k_r_ub.template sync<DeviceType>();
		}

		/* ----------------------------------------------------------------------
		proc 0 reads coeffs from restart file, bcasts them
		------------------------------------------------------------------------- */

		template<class DeviceType>
		void AngleCharmmKokkos<DeviceType>::read_restart(FILE *fp)
		{
		AngleCharmm::read_restart(fp);

		int n = atom->nangletypes;
		Kokkos::DualView<F_FLOAT*,DeviceType> k_k("AngleCharmm::k",n+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_theta0("AngleCharmm::theta0",n+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_k_ub("AngleCharmm::k_ub",n+1);
		Kokkos::DualView<F_FLOAT*,DeviceType> k_r_ub("AngleCharmm::r_ub",n+1);

		d_k = k_k.template view<DeviceType>();
		d_theta0 = k_theta0.template view<DeviceType>();
		d_k_ub = k_k_ub.template view<DeviceType>();
		d_r_ub = k_r_ub.template view<DeviceType>();

		for (int i = 1; i <= n; i++) {
		k_k.h_view[i] = k[i];
		k_theta0.h_view[i] = theta0[i];
		k_k_ub.h_view[i] = k_ub[i];
		k_r_ub.h_view[i] = r_ub[i];
		}

		k_k.template modify<LMPHostType>();
		k_theta0.template modify<LMPHostType>();
		k_k_ub.template modify<LMPHostType>();
		k_r_ub.template modify<LMPHostType>();

		k_k.template sync<DeviceType>();
		k_theta0.template sync<DeviceType>();
		k_k_ub.template sync<DeviceType>();
		k_r_ub.template sync<DeviceType>();
		}

		/* ----------------------------------------------------------------------

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