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Apply override to AtomVec classes

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This commit is contained in:
Richard Berger
2022-01-19 17:01:24 -05:00
parent 9d8394fe63
commit b45a6d7720
37 changed files with 589 additions and 589 deletions
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12
src/AWPMD/atom_vec_wavepacket.h
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@ -28,12 +28,12 @@ class AtomVecWavepacket : public AtomVec {
public: public:
AtomVecWavepacket(class LAMMPS *); AtomVecWavepacket(class LAMMPS *);
void grow_pointers(); void grow_pointers() override;
void force_clear(int, size_t); void force_clear(int, size_t) override;
void create_atom_post(int); void create_atom_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
int property_atom(char *); int property_atom(char *) override;
void pack_property_atom(int, double *, int, int); void pack_property_atom(int, double *, int, int) override;
private: private:
int *spin; int *spin;

8
src/CG-DNA/atom_vec_oxdna.h
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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class AtomVecOxdna : public AtomVec { class AtomVecOxdna : public AtomVec {
public: public:
AtomVecOxdna(class LAMMPS *); AtomVecOxdna(class LAMMPS *);
~AtomVecOxdna() = default; ~AtomVecOxdna() override = default;
void grow_pointers(); void grow_pointers() override;
void data_atom_post(int); void data_atom_post(int) override;
void data_bonds_post(int, int, tagint, tagint, tagint); void data_bonds_post(int, int, tagint, tagint, tagint) override;
private: private:
tagint *id5p; tagint *id5p;

12
src/DIELECTRIC/atom_vec_dielectric.h
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@ -31,12 +31,12 @@ class AtomVecDielectric : public AtomVec {
public: public:
AtomVecDielectric(class LAMMPS *); AtomVecDielectric(class LAMMPS *);
void grow_pointers(); void grow_pointers() override;
void create_atom_post(int); void create_atom_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
void unpack_restart_init(int); void unpack_restart_init(int) override;
int property_atom(char *); int property_atom(char *) override;
void pack_property_atom(int, double *, int, int); void pack_property_atom(int, double *, int, int) override;
protected: protected:
int *num_bond, *num_angle, *num_dihedral, *num_improper; int *num_bond, *num_angle, *num_dihedral, *num_improper;

4
src/DIPOLE/atom_vec_dipole.h
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@ -28,8 +28,8 @@ class AtomVecDipole : public AtomVec {
public: public:
AtomVecDipole(class LAMMPS *); AtomVecDipole(class LAMMPS *);
void grow_pointers(); void grow_pointers() override;
void data_atom_post(int); void data_atom_post(int) override;
private: private:
double **mu; double **mu;

10
src/DPD-MESO/atom_vec_edpd.h
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class AtomVecEDPD : public AtomVec { class AtomVecEDPD : public AtomVec {
public: public:
AtomVecEDPD(class LAMMPS *); AtomVecEDPD(class LAMMPS *);
void init(); void init() override;
void grow_pointers(); void grow_pointers() override;
void force_clear(int, size_t); void force_clear(int, size_t) override;
void create_atom_post(int); void create_atom_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
private: private:
double *edpd_cv, *edpd_temp, *edpd_flux; double *edpd_cv, *edpd_temp, *edpd_flux;

12
src/DPD-MESO/atom_vec_mdpd.h
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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class AtomVecMDPD : public AtomVec { class AtomVecMDPD : public AtomVec {
public: public:
AtomVecMDPD(class LAMMPS *); AtomVecMDPD(class LAMMPS *);
void init(); void init() override;
void grow_pointers(); void grow_pointers() override;
void force_clear(int, size_t); void force_clear(int, size_t) override;
void data_atom_post(int); void data_atom_post(int) override;
int property_atom(char *); int property_atom(char *) override;
void pack_property_atom(int, double *, int, int); void pack_property_atom(int, double *, int, int) override;
private: private:
double *rho, *drho; double *rho, *drho;

10
src/DPD-MESO/atom_vec_tdpd.h
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class AtomVecTDPD : public AtomVec { class AtomVecTDPD : public AtomVec {
public: public:
AtomVecTDPD(class LAMMPS *); AtomVecTDPD(class LAMMPS *);
void process_args(int, char **); void process_args(int, char **) override;
void init(); void init() override;
void grow_pointers(); void grow_pointers() override;
void force_clear(int, size_t); void force_clear(int, size_t) override;
void data_atom_post(int); void data_atom_post(int) override;
protected: protected:
double **cc_flux; double **cc_flux;

6
src/DPD-REACT/atom_vec_dpd.h
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@ -28,9 +28,9 @@ class AtomVecDPD : public AtomVec {
public: public:
AtomVecDPD(class LAMMPS *); AtomVecDPD(class LAMMPS *);
void grow_pointers(); void grow_pointers() override;
void unpack_restart_init(int); void unpack_restart_init(int) override;
void data_atom_post(int); void data_atom_post(int) override;
private: private:
double *rho, *dpdTheta; double *rho, *dpdTheta;

12
src/EFF/atom_vec_electron.h
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@ -28,12 +28,12 @@ class AtomVecElectron : public AtomVec {
public: public:
AtomVecElectron(class LAMMPS *); AtomVecElectron(class LAMMPS *);
void grow_pointers(); void grow_pointers() override;
void force_clear(int, size_t); void force_clear(int, size_t) override;
void create_atom_post(int); void create_atom_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
int property_atom(char *); int property_atom(char *) override;
void pack_property_atom(int, double *, int, int); void pack_property_atom(int, double *, int, int) override;
private: private:
int *spin; int *spin;

78
src/KOKKOS/atom_vec_angle_kokkos.h
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@ -30,63 +30,63 @@ namespace LAMMPS_NS {
class AtomVecAngleKokkos : public AtomVecKokkos { class AtomVecAngleKokkos : public AtomVecKokkos {
public: public:
AtomVecAngleKokkos(class LAMMPS *); AtomVecAngleKokkos(class LAMMPS *);
virtual ~AtomVecAngleKokkos() {} ~AtomVecAngleKokkos() override = default;
void grow(int); void grow(int) override;
void copy(int, int, int); void copy(int, int, int) override;
int pack_comm(int, int *, double *, int, int *); int pack_comm(int, int *, double *, int, int *) override;
int pack_comm_vel(int, int *, double *, int, int *); int pack_comm_vel(int, int *, double *, int, int *) override;
void unpack_comm(int, int, double *); void unpack_comm(int, int, double *) override;
void unpack_comm_vel(int, int, double *); void unpack_comm_vel(int, int, double *) override;
int pack_reverse(int, int, double *); int pack_reverse(int, int, double *) override;
void unpack_reverse(int, int *, double *); void unpack_reverse(int, int *, double *) override;
int pack_border(int, int *, double *, int, int *); int pack_border(int, int *, double *, int, int *) override;
int pack_border_vel(int, int *, double *, int, int *); int pack_border_vel(int, int *, double *, int, int *) override;
int pack_border_hybrid(int, int *, double *); int pack_border_hybrid(int, int *, double *) override;
void unpack_border(int, int, double *); void unpack_border(int, int, double *) override;
void unpack_border_vel(int, int, double *); void unpack_border_vel(int, int, double *) override;
int unpack_border_hybrid(int, int, double *); int unpack_border_hybrid(int, int, double *) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(double *); int unpack_exchange(double *) override;
int size_restart(); int size_restart() override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
int unpack_restart(double *); int unpack_restart(double *) override;
void create_atom(int, double *); void create_atom(int, double *) override;
void data_atom(double *, imageint, const std::vector<std::string> &); void data_atom(double *, imageint, const std::vector<std::string> &) override;
int data_atom_hybrid(int, const std::vector<std::string> &, int); int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
void pack_data(double **); void pack_data(double **) override;
int pack_data_hybrid(int, double *); int pack_data_hybrid(int, double *) override;
void write_data(FILE *, int, double **); void write_data(FILE *, int, double **) override;
int write_data_hybrid(FILE *, double *); int write_data_hybrid(FILE *, double *) override;
double memory_usage(); double memory_usage() override;
void grow_pointers(); void grow_pointers() override;
int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
const int & iswap, const int & iswap,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
const int &pbc_flag, const int pbc[]); const int &pbc_flag, const int pbc[]) override;
void unpack_comm_kokkos(const int &n, const int &nfirst, void unpack_comm_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf); const DAT::tdual_xfloat_2d &buf) override;
int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, int pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
const int & iswap, const int nfirst, const int & iswap, const int nfirst,
const int &pbc_flag, const int pbc[]); const int &pbc_flag, const int pbc[]) override;
int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
DAT::tdual_xfloat_2d buf,int iswap, DAT::tdual_xfloat_2d buf,int iswap,
int pbc_flag, int *pbc, ExecutionSpace space); int pbc_flag, int *pbc, ExecutionSpace space) override;
void unpack_border_kokkos(const int &n, const int &nfirst, void unpack_border_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
ExecutionSpace space); ExecutionSpace space) override;
int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_sendlist,
DAT::tdual_int_1d k_copylist, DAT::tdual_int_1d k_copylist,
ExecutionSpace space, int dim, ExecutionSpace space, int dim,
X_FLOAT lo, X_FLOAT hi); X_FLOAT lo, X_FLOAT hi) override;
int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
ExecutionSpace space); ExecutionSpace space) override;
void sync(ExecutionSpace space, unsigned int mask); void sync(ExecutionSpace space, unsigned int mask) override;
void modified(ExecutionSpace space, unsigned int mask); void modified(ExecutionSpace space, unsigned int mask) override;
void sync_overlapping_device(ExecutionSpace space, unsigned int mask); void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override;
protected: protected:

50
src/KOKKOS/atom_vec_atomic_kokkos.h
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@ -31,43 +31,43 @@ namespace LAMMPS_NS {
class AtomVecAtomicKokkos : public AtomVecKokkos { class AtomVecAtomicKokkos : public AtomVecKokkos {
public: public:
AtomVecAtomicKokkos(class LAMMPS *); AtomVecAtomicKokkos(class LAMMPS *);
virtual ~AtomVecAtomicKokkos() {} ~AtomVecAtomicKokkos() override = default;
void grow(int); void grow(int) override;
void copy(int, int, int); void copy(int, int, int) override;
int pack_border(int, int *, double *, int, int *); int pack_border(int, int *, double *, int, int *) override;
int pack_border_vel(int, int *, double *, int, int *); int pack_border_vel(int, int *, double *, int, int *) override;
void unpack_border(int, int, double *); void unpack_border(int, int, double *) override;
void unpack_border_vel(int, int, double *); void unpack_border_vel(int, int, double *) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(double *); int unpack_exchange(double *) override;
int size_restart(); int size_restart() override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
int unpack_restart(double *); int unpack_restart(double *) override;
void create_atom(int, double *); void create_atom(int, double *) override;
void data_atom(double *, imageint, const std::vector<std::string> &); void data_atom(double *, imageint, const std::vector<std::string> &) override;
void pack_data(double **); void pack_data(double **) override;
void write_data(FILE *, int, double **); void write_data(FILE *, int, double **) override;
double memory_usage(); double memory_usage() override;
void grow_pointers(); void grow_pointers() override;
int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
DAT::tdual_xfloat_2d buf,int iswap, DAT::tdual_xfloat_2d buf,int iswap,
int pbc_flag, int *pbc, ExecutionSpace space); int pbc_flag, int *pbc, ExecutionSpace space) override;
void unpack_border_kokkos(const int &n, const int &nfirst, void unpack_border_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
ExecutionSpace space); ExecutionSpace space) override;
int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_sendlist,
DAT::tdual_int_1d k_copylist, DAT::tdual_int_1d k_copylist,
ExecutionSpace space, int dim, ExecutionSpace space, int dim,
X_FLOAT lo, X_FLOAT hi); X_FLOAT lo, X_FLOAT hi) override;
int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
ExecutionSpace space); ExecutionSpace space) override;
void sync(ExecutionSpace space, unsigned int mask); void sync(ExecutionSpace space, unsigned int mask) override;
void modified(ExecutionSpace space, unsigned int mask); void modified(ExecutionSpace space, unsigned int mask) override;
void sync_overlapping_device(ExecutionSpace space, unsigned int mask); void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override;
protected: protected:
tagint *tag; tagint *tag;

60
src/KOKKOS/atom_vec_bond_kokkos.h
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@ -30,48 +30,48 @@ namespace LAMMPS_NS {
class AtomVecBondKokkos : public AtomVecKokkos { class AtomVecBondKokkos : public AtomVecKokkos {
public: public:
AtomVecBondKokkos(class LAMMPS *); AtomVecBondKokkos(class LAMMPS *);
virtual ~AtomVecBondKokkos() {} ~AtomVecBondKokkos() override = default;
void grow(int); void grow(int) override;
void copy(int, int, int); void copy(int, int, int) override;
int pack_border(int, int *, double *, int, int *); int pack_border(int, int *, double *, int, int *) override;
int pack_border_vel(int, int *, double *, int, int *); int pack_border_vel(int, int *, double *, int, int *) override;
int pack_border_hybrid(int, int *, double *); int pack_border_hybrid(int, int *, double *) override;
void unpack_border(int, int, double *); void unpack_border(int, int, double *) override;
void unpack_border_vel(int, int, double *); void unpack_border_vel(int, int, double *) override;
int unpack_border_hybrid(int, int, double *); int unpack_border_hybrid(int, int, double *) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(double *); int unpack_exchange(double *) override;
int size_restart(); int size_restart() override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
int unpack_restart(double *); int unpack_restart(double *) override;
void create_atom(int, double *); void create_atom(int, double *) override;
void data_atom(double *, imageint, const std::vector<std::string> &); void data_atom(double *, imageint, const std::vector<std::string> &) override;
int data_atom_hybrid(int, const std::vector<std::string> &, int); int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
void pack_data(double **); void pack_data(double **) override;
int pack_data_hybrid(int, double *); int pack_data_hybrid(int, double *) override;
void write_data(FILE *, int, double **); void write_data(FILE *, int, double **) override;
int write_data_hybrid(FILE *, double *); int write_data_hybrid(FILE *, double *) override;
double memory_usage(); double memory_usage() override;
void grow_pointers(); void grow_pointers() override;
int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
DAT::tdual_xfloat_2d buf,int iswap, DAT::tdual_xfloat_2d buf,int iswap,
int pbc_flag, int *pbc, ExecutionSpace space); int pbc_flag, int *pbc, ExecutionSpace space) override;
void unpack_border_kokkos(const int &n, const int &nfirst, void unpack_border_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
ExecutionSpace space); ExecutionSpace space) override;
int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_sendlist,
DAT::tdual_int_1d k_copylist, DAT::tdual_int_1d k_copylist,
ExecutionSpace space, int dim, ExecutionSpace space, int dim,
X_FLOAT lo, X_FLOAT hi); X_FLOAT lo, X_FLOAT hi) override;
int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
ExecutionSpace space); ExecutionSpace space) override;
void sync(ExecutionSpace space, unsigned int mask); void sync(ExecutionSpace space, unsigned int mask) override;
void modified(ExecutionSpace space, unsigned int mask); void modified(ExecutionSpace space, unsigned int mask) override;
void sync_overlapping_device(ExecutionSpace space, unsigned int mask); void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override;
protected: protected:

60
src/KOKKOS/atom_vec_charge_kokkos.h
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@ -31,48 +31,48 @@ namespace LAMMPS_NS {
class AtomVecChargeKokkos : public AtomVecKokkos { class AtomVecChargeKokkos : public AtomVecKokkos {
public: public:
AtomVecChargeKokkos(class LAMMPS *); AtomVecChargeKokkos(class LAMMPS *);
virtual ~AtomVecChargeKokkos() {} ~AtomVecChargeKokkos() override = default;
void grow(int); void grow(int) override;
void copy(int, int, int); void copy(int, int, int) override;
int pack_border(int, int *, double *, int, int *); int pack_border(int, int *, double *, int, int *) override;
int pack_border_vel(int, int *, double *, int, int *); int pack_border_vel(int, int *, double *, int, int *) override;
int pack_border_hybrid(int, int *, double *); int pack_border_hybrid(int, int *, double *) override;
void unpack_border(int, int, double *); void unpack_border(int, int, double *) override;
void unpack_border_vel(int, int, double *); void unpack_border_vel(int, int, double *) override;
int unpack_border_hybrid(int, int, double *); int unpack_border_hybrid(int, int, double *) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(double *); int unpack_exchange(double *) override;
int size_restart(); int size_restart() override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
int unpack_restart(double *); int unpack_restart(double *) override;
void create_atom(int, double *); void create_atom(int, double *) override;
void data_atom(double *, imageint, const std::vector<std::string> &); void data_atom(double *, imageint, const std::vector<std::string> &) override;
int data_atom_hybrid(int , const std::vector<std::string> &, int); int data_atom_hybrid(int , const std::vector<std::string> &, int) override;
void pack_data(double **); void pack_data(double **) override;
int pack_data_hybrid(int, double *); int pack_data_hybrid(int, double *) override;
void write_data(FILE *, int, double **); void write_data(FILE *, int, double **) override;
int write_data_hybrid(FILE *, double *); int write_data_hybrid(FILE *, double *) override;
double memory_usage(); double memory_usage() override;
void grow_pointers(); void grow_pointers() override;
int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
DAT::tdual_xfloat_2d buf,int iswap, DAT::tdual_xfloat_2d buf,int iswap,
int pbc_flag, int *pbc, ExecutionSpace space); int pbc_flag, int *pbc, ExecutionSpace space) override;
void unpack_border_kokkos(const int &n, const int &nfirst, void unpack_border_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
ExecutionSpace space); ExecutionSpace space) override;
int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_sendlist,
DAT::tdual_int_1d k_copylist, DAT::tdual_int_1d k_copylist,
ExecutionSpace space, int dim, ExecutionSpace space, int dim,
X_FLOAT lo, X_FLOAT hi); X_FLOAT lo, X_FLOAT hi) override;
int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
ExecutionSpace space); ExecutionSpace space) override;
void sync(ExecutionSpace space, unsigned int mask); void sync(ExecutionSpace space, unsigned int mask) override;
void modified(ExecutionSpace space, unsigned int mask); void modified(ExecutionSpace space, unsigned int mask) override;
void sync_overlapping_device(ExecutionSpace space, unsigned int mask); void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override;
protected: protected:
tagint *tag; tagint *tag;

82
src/KOKKOS/atom_vec_dpd_kokkos.h
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@ -31,65 +31,65 @@ namespace LAMMPS_NS {
class AtomVecDPDKokkos : public AtomVecKokkos { class AtomVecDPDKokkos : public AtomVecKokkos {
public: public:
AtomVecDPDKokkos(class LAMMPS *); AtomVecDPDKokkos(class LAMMPS *);
virtual ~AtomVecDPDKokkos() {} ~AtomVecDPDKokkos() override = default;
void grow(int); void grow(int) override;
void copy(int, int, int); void copy(int, int, int) override;
int pack_comm(int, int *, double *, int, int *); int pack_comm(int, int *, double *, int, int *) override;
int pack_comm_vel(int, int *, double *, int, int *); int pack_comm_vel(int, int *, double *, int, int *) override;
int pack_comm_hybrid(int, int *, double *); int pack_comm_hybrid(int, int *, double *) override;
void unpack_comm(int, int, double *); void unpack_comm(int, int, double *) override;
void unpack_comm_vel(int, int, double *); void unpack_comm_vel(int, int, double *) override;
int unpack_comm_hybrid(int, int, double *); int unpack_comm_hybrid(int, int, double *) override;
int pack_reverse(int, int, double *); int pack_reverse(int, int, double *) override;
void unpack_reverse(int, int *, double *); void unpack_reverse(int, int *, double *) override;
int pack_border(int, int *, double *, int, int *); int pack_border(int, int *, double *, int, int *) override;
int pack_border_vel(int, int *, double *, int, int *); int pack_border_vel(int, int *, double *, int, int *) override;
int pack_border_hybrid(int, int *, double *); int pack_border_hybrid(int, int *, double *) override;
void unpack_border(int, int, double *); void unpack_border(int, int, double *) override;
void unpack_border_vel(int, int, double *); void unpack_border_vel(int, int, double *) override;
int unpack_border_hybrid(int, int, double *); int unpack_border_hybrid(int, int, double *) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(double *); int unpack_exchange(double *) override;
int size_restart(); int size_restart() override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
int unpack_restart(double *); int unpack_restart(double *) override;
void create_atom(int, double *); void create_atom(int, double *) override;
void data_atom(double *, imageint, const std::vector<std::string> &); void data_atom(double *, imageint, const std::vector<std::string> &) override;
int data_atom_hybrid(int, const std::vector<std::string> &, int); int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
void pack_data(double **); void pack_data(double **) override;
int pack_data_hybrid(int, double *); int pack_data_hybrid(int, double *) override;
void write_data(FILE *, int, double **); void write_data(FILE *, int, double **) override;
int write_data_hybrid(FILE *, double *); int write_data_hybrid(FILE *, double *) override;
double memory_usage(); double memory_usage() override;
void grow_pointers(); void grow_pointers() override;
int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
const int & iswap, const int & iswap,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
const int &pbc_flag, const int pbc[]); const int &pbc_flag, const int pbc[]) override;
void unpack_comm_kokkos(const int &n, const int &nfirst, void unpack_comm_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf); const DAT::tdual_xfloat_2d &buf) override;
int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, int pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
const int & iswap, const int nfirst, const int & iswap, const int nfirst,
const int &pbc_flag, const int pbc[]); const int &pbc_flag, const int pbc[]) override;
int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
DAT::tdual_xfloat_2d buf,int iswap, DAT::tdual_xfloat_2d buf,int iswap,
int pbc_flag, int *pbc, ExecutionSpace space); int pbc_flag, int *pbc, ExecutionSpace space) override;
void unpack_border_kokkos(const int &n, const int &nfirst, void unpack_border_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
ExecutionSpace space); ExecutionSpace space) override;
int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_sendlist,
DAT::tdual_int_1d k_copylist, DAT::tdual_int_1d k_copylist,
ExecutionSpace space, int dim, ExecutionSpace space, int dim,
X_FLOAT lo, X_FLOAT hi); X_FLOAT lo, X_FLOAT hi) override;
int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
ExecutionSpace space); ExecutionSpace space) override;
void sync(ExecutionSpace space, unsigned int mask); void sync(ExecutionSpace space, unsigned int mask) override;
void modified(ExecutionSpace space, unsigned int mask); void modified(ExecutionSpace space, unsigned int mask) override;
void sync_overlapping_device(ExecutionSpace space, unsigned int mask); void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override;
double *uCond,*uMech,*uChem,*uCG,*uCGnew,*rho,*dpdTheta; double *uCond,*uMech,*uChem,*uCG,*uCGnew,*rho,*dpdTheta;
double *duChem; double *duChem;

60
src/KOKKOS/atom_vec_full_kokkos.h
View File

@ -30,48 +30,48 @@ namespace LAMMPS_NS {
class AtomVecFullKokkos : public AtomVecKokkos { class AtomVecFullKokkos : public AtomVecKokkos {
public: public:
AtomVecFullKokkos(class LAMMPS *); AtomVecFullKokkos(class LAMMPS *);
virtual ~AtomVecFullKokkos() {} ~AtomVecFullKokkos() override = default;
void grow(int); void grow(int) override;
void copy(int, int, int); void copy(int, int, int) override;
int pack_border(int, int *, double *, int, int *); int pack_border(int, int *, double *, int, int *) override;
int pack_border_vel(int, int *, double *, int, int *); int pack_border_vel(int, int *, double *, int, int *) override;
int pack_border_hybrid(int, int *, double *); int pack_border_hybrid(int, int *, double *) override;
void unpack_border(int, int, double *); void unpack_border(int, int, double *) override;
void unpack_border_vel(int, int, double *); void unpack_border_vel(int, int, double *) override;
int unpack_border_hybrid(int, int, double *); int unpack_border_hybrid(int, int, double *) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(double *); int unpack_exchange(double *) override;
int size_restart(); int size_restart() override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
int unpack_restart(double *); int unpack_restart(double *) override;
void create_atom(int, double *); void create_atom(int, double *) override;
void data_atom(double *, imageint, const std::vector<std::string> &); void data_atom(double *, imageint, const std::vector<std::string> &) override;
int data_atom_hybrid(int, const std::vector<std::string> &, int); int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
void pack_data(double **); void pack_data(double **) override;
int pack_data_hybrid(int, double *); int pack_data_hybrid(int, double *) override;
void write_data(FILE *, int, double **); void write_data(FILE *, int, double **) override;
int write_data_hybrid(FILE *, double *); int write_data_hybrid(FILE *, double *) override;
double memory_usage(); double memory_usage() override;
void grow_pointers(); void grow_pointers() override;
int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
DAT::tdual_xfloat_2d buf,int iswap, DAT::tdual_xfloat_2d buf,int iswap,
int pbc_flag, int *pbc, ExecutionSpace space); int pbc_flag, int *pbc, ExecutionSpace space) override;
void unpack_border_kokkos(const int &n, const int &nfirst, void unpack_border_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
ExecutionSpace space); ExecutionSpace space) override;
int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_sendlist,
DAT::tdual_int_1d k_copylist, DAT::tdual_int_1d k_copylist,
ExecutionSpace space, int dim, ExecutionSpace space, int dim,
X_FLOAT lo, X_FLOAT hi); X_FLOAT lo, X_FLOAT hi) override;
int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
ExecutionSpace space); ExecutionSpace space) override;
void sync(ExecutionSpace space, unsigned int mask); void sync(ExecutionSpace space, unsigned int mask) override;
void modified(ExecutionSpace space, unsigned int mask); void modified(ExecutionSpace space, unsigned int mask) override;
void sync_overlapping_device(ExecutionSpace space, unsigned int mask); void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override;
protected: protected:

88
src/KOKKOS/atom_vec_hybrid_kokkos.h
View File

@ -33,68 +33,68 @@ class AtomVecHybridKokkos : public AtomVecKokkos {
char **keywords; char **keywords;
AtomVecHybridKokkos(class LAMMPS *); AtomVecHybridKokkos(class LAMMPS *);
~AtomVecHybridKokkos(); ~AtomVecHybridKokkos() override;
void process_args(int, char **); void process_args(int, char **) override;
void init(); void init() override;
void grow(int); void grow(int) override;
void grow_pointers(); void grow_pointers() override;
void copy(int, int, int); void copy(int, int, int) override;
void clear_bonus(); void clear_bonus() override;
void force_clear(int, size_t); void force_clear(int, size_t) override;
int pack_comm(int, int *, double *, int, int *); int pack_comm(int, int *, double *, int, int *) override;
int pack_comm_vel(int, int *, double *, int, int *); int pack_comm_vel(int, int *, double *, int, int *) override;
void unpack_comm(int, int, double *); void unpack_comm(int, int, double *) override;
void unpack_comm_vel(int, int, double *); void unpack_comm_vel(int, int, double *) override;
int pack_reverse(int, int, double *); int pack_reverse(int, int, double *) override;
void unpack_reverse(int, int *, double *); void unpack_reverse(int, int *, double *) override;
int pack_border(int, int *, double *, int, int *); int pack_border(int, int *, double *, int, int *) override;
int pack_border_vel(int, int *, double *, int, int *); int pack_border_vel(int, int *, double *, int, int *) override;
void unpack_border(int, int, double *); void unpack_border(int, int, double *) override;
void unpack_border_vel(int, int, double *); void unpack_border_vel(int, int, double *) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(double *); int unpack_exchange(double *) override;
int size_restart(); int size_restart() override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
int unpack_restart(double *); int unpack_restart(double *) override;
void create_atom(int, double *); void create_atom(int, double *) override;
void data_atom(double *, imageint, const std::vector<std::string> &); void data_atom(double *, imageint, const std::vector<std::string> &) override;
int data_atom_hybrid(int, const std::vector<std::string> &, int) {return 0;} int data_atom_hybrid(int, const std::vector<std::string> &, int) override {return 0;}
void data_vel(int, const std::vector<std::string> &); void data_vel(int, const std::vector<std::string> &) override;
void pack_data(double **); void pack_data(double **) override;
void write_data(FILE *, int, double **); void write_data(FILE *, int, double **) override;
void pack_vel(double **); void pack_vel(double **) override;
void write_vel(FILE *, int, double **); void write_vel(FILE *, int, double **) override;
int property_atom(char *); int property_atom(char *) override;
void pack_property_atom(int, double *, int, int); void pack_property_atom(int, double *, int, int) override;
double memory_usage(); double memory_usage() override;
int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
const int & iswap, const int & iswap,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
const int &pbc_flag, const int pbc[]); const int &pbc_flag, const int pbc[]) override;
void unpack_comm_kokkos(const int &n, const int &nfirst, void unpack_comm_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf); const DAT::tdual_xfloat_2d &buf) override;
int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, int pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
const int & iswap, const int nfirst, const int & iswap, const int nfirst,
const int &pbc_flag, const int pbc[]); const int &pbc_flag, const int pbc[]) override;
int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
DAT::tdual_xfloat_2d buf,int iswap, DAT::tdual_xfloat_2d buf,int iswap,
int pbc_flag, int *pbc, ExecutionSpace space); int pbc_flag, int *pbc, ExecutionSpace space) override;
void unpack_border_kokkos(const int &n, const int &nfirst, void unpack_border_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
ExecutionSpace space); ExecutionSpace space) override;
int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_sendlist,
DAT::tdual_int_1d k_copylist, DAT::tdual_int_1d k_copylist,
ExecutionSpace space, int dim, ExecutionSpace space, int dim,
X_FLOAT lo, X_FLOAT hi); X_FLOAT lo, X_FLOAT hi) override;
int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
ExecutionSpace space); ExecutionSpace space) override;
void sync(ExecutionSpace space, unsigned int mask); void sync(ExecutionSpace space, unsigned int mask) override;
void modified(ExecutionSpace space, unsigned int mask); void modified(ExecutionSpace space, unsigned int mask) override;
void sync_overlapping_device(ExecutionSpace space, unsigned int mask); void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override;
private: private:
tagint *tag; tagint *tag;

22
src/KOKKOS/atom_vec_kokkos.h
View File

@ -36,17 +36,17 @@ union d_ubuf {
class AtomVecKokkos : public AtomVec { class AtomVecKokkos : public AtomVec {
public: public:
AtomVecKokkos(class LAMMPS *); AtomVecKokkos(class LAMMPS *);
virtual ~AtomVecKokkos() {} ~AtomVecKokkos() override = default;
bigint roundup(bigint); bigint roundup(bigint) override;
virtual int pack_comm(int, int *, double *, int, int *); int pack_comm(int, int *, double *, int, int *) override;
virtual int pack_comm_vel(int, int *, double *, int, int *); int pack_comm_vel(int, int *, double *, int, int *) override;
virtual void unpack_comm(int, int, double *); void unpack_comm(int, int, double *) override;
virtual void unpack_comm_vel(int, int, double *); void unpack_comm_vel(int, int, double *) override;
virtual int pack_reverse(int, int, double *); int pack_reverse(int, int, double *) override;
virtual void unpack_reverse(int, int *, double *); void unpack_reverse(int, int *, double *) override;
virtual void data_vel(int, const std::vector<std::string> &); void data_vel(int, const std::vector<std::string> &) override;
virtual void pack_vel(double **); void pack_vel(double **) override;
virtual void write_vel(FILE *, int, double **); void write_vel(FILE *, int, double **) override;
virtual void sync(ExecutionSpace space, unsigned int mask) = 0; virtual void sync(ExecutionSpace space, unsigned int mask) = 0;
virtual void modified(ExecutionSpace space, unsigned int mask) = 0; virtual void modified(ExecutionSpace space, unsigned int mask) = 0;

78
src/KOKKOS/atom_vec_molecular_kokkos.h
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@ -30,63 +30,63 @@ namespace LAMMPS_NS {
class AtomVecMolecularKokkos : public AtomVecKokkos { class AtomVecMolecularKokkos : public AtomVecKokkos {
public: public:
AtomVecMolecularKokkos(class LAMMPS *); AtomVecMolecularKokkos(class LAMMPS *);
virtual ~AtomVecMolecularKokkos() {} ~AtomVecMolecularKokkos() override = default;
void grow(int); void grow(int) override;
void copy(int, int, int); void copy(int, int, int) override;
int pack_comm(int, int *, double *, int, int *); int pack_comm(int, int *, double *, int, int *) override;
int pack_comm_vel(int, int *, double *, int, int *); int pack_comm_vel(int, int *, double *, int, int *) override;
void unpack_comm(int, int, double *); void unpack_comm(int, int, double *) override;
void unpack_comm_vel(int, int, double *); void unpack_comm_vel(int, int, double *) override;
int pack_reverse(int, int, double *); int pack_reverse(int, int, double *) override;
void unpack_reverse(int, int *, double *); void unpack_reverse(int, int *, double *) override;
int pack_border(int, int *, double *, int, int *); int pack_border(int, int *, double *, int, int *) override;
int pack_border_vel(int, int *, double *, int, int *); int pack_border_vel(int, int *, double *, int, int *) override;
int pack_border_hybrid(int, int *, double *); int pack_border_hybrid(int, int *, double *) override;
void unpack_border(int, int, double *); void unpack_border(int, int, double *) override;
void unpack_border_vel(int, int, double *); void unpack_border_vel(int, int, double *) override;
int unpack_border_hybrid(int, int, double *); int unpack_border_hybrid(int, int, double *) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(double *); int unpack_exchange(double *) override;
int size_restart(); int size_restart() override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
int unpack_restart(double *); int unpack_restart(double *) override;
void create_atom(int, double *); void create_atom(int, double *) override;
void data_atom(double *, imageint, const std::vector<std::string> &); void data_atom(double *, imageint, const std::vector<std::string> &) override;
int data_atom_hybrid(int, const std::vector<std::string> &, int); int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
void pack_data(double **); void pack_data(double **) override;
int pack_data_hybrid(int, double *); int pack_data_hybrid(int, double *) override;
void write_data(FILE *, int, double **); void write_data(FILE *, int, double **) override;
int write_data_hybrid(FILE *, double *); int write_data_hybrid(FILE *, double *) override;
double memory_usage(); double memory_usage() override;
void grow_pointers(); void grow_pointers() override;
int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
const int & iswap, const int & iswap,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
const int &pbc_flag, const int pbc[]); const int &pbc_flag, const int pbc[]) override;
void unpack_comm_kokkos(const int &n, const int &nfirst, void unpack_comm_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf); const DAT::tdual_xfloat_2d &buf) override;
int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, int pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
const int & iswap, const int nfirst, const int & iswap, const int nfirst,
const int &pbc_flag, const int pbc[]); const int &pbc_flag, const int pbc[]) override;
int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
DAT::tdual_xfloat_2d buf,int iswap, DAT::tdual_xfloat_2d buf,int iswap,
int pbc_flag, int *pbc, ExecutionSpace space); int pbc_flag, int *pbc, ExecutionSpace space) override;
void unpack_border_kokkos(const int &n, const int &nfirst, void unpack_border_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
ExecutionSpace space); ExecutionSpace space) override;
int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_sendlist,
DAT::tdual_int_1d k_copylist, DAT::tdual_int_1d k_copylist,
ExecutionSpace space, int dim, ExecutionSpace space, int dim,
X_FLOAT lo, X_FLOAT hi); X_FLOAT lo, X_FLOAT hi) override;
int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
ExecutionSpace space); ExecutionSpace space) override;
void sync(ExecutionSpace space, unsigned int mask); void sync(ExecutionSpace space, unsigned int mask) override;
void modified(ExecutionSpace space, unsigned int mask); void modified(ExecutionSpace space, unsigned int mask) override;
void sync_overlapping_device(ExecutionSpace space, unsigned int mask); void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override;
protected: protected:

108
src/KOKKOS/atom_vec_sphere_kokkos.h
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@ -31,86 +31,86 @@ namespace LAMMPS_NS {
class AtomVecSphereKokkos : public AtomVecKokkos { class AtomVecSphereKokkos : public AtomVecKokkos {
public: public:
AtomVecSphereKokkos(class LAMMPS *); AtomVecSphereKokkos(class LAMMPS *);
~AtomVecSphereKokkos() {} ~AtomVecSphereKokkos() override = default;
void init(); void init() override;
void grow(int); void grow(int) override;
void grow_pointers(); void grow_pointers() override;
void copy(int, int, int); void copy(int, int, int) override;
int pack_comm(int, int *, double *, int, int *); int pack_comm(int, int *, double *, int, int *) override;
int pack_comm_vel(int, int *, double *, int, int *); int pack_comm_vel(int, int *, double *, int, int *) override;
int pack_comm_hybrid(int, int *, double *); int pack_comm_hybrid(int, int *, double *) override;
void unpack_comm(int, int, double *); void unpack_comm(int, int, double *) override;
void unpack_comm_vel(int, int, double *); void unpack_comm_vel(int, int, double *) override;
int unpack_comm_hybrid(int, int, double *); int unpack_comm_hybrid(int, int, double *) override;
int pack_reverse(int, int, double *); int pack_reverse(int, int, double *) override;
int pack_reverse_hybrid(int, int, double *); int pack_reverse_hybrid(int, int, double *) override;
void unpack_reverse(int, int *, double *); void unpack_reverse(int, int *, double *) override;
int unpack_reverse_hybrid(int, int *, double *); int unpack_reverse_hybrid(int, int *, double *) override;
int pack_border(int, int *, double *, int, int *); int pack_border(int, int *, double *, int, int *) override;
int pack_border_vel(int, int *, double *, int, int *); int pack_border_vel(int, int *, double *, int, int *) override;
int pack_border_hybrid(int, int *, double *); int pack_border_hybrid(int, int *, double *) override;
void unpack_border(int, int, double *); void unpack_border(int, int, double *) override;
void unpack_border_vel(int, int, double *); void unpack_border_vel(int, int, double *) override;
int unpack_border_hybrid(int, int, double *); int unpack_border_hybrid(int, int, double *) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(double *); int unpack_exchange(double *) override;
int size_restart(); int size_restart() override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
int unpack_restart(double *); int unpack_restart(double *) override;
void create_atom(int, double *); void create_atom(int, double *) override;
void data_atom(double *, imageint, const std::vector<std::string> &); void data_atom(double *, imageint, const std::vector<std::string> &) override;
int data_atom_hybrid(int, const std::vector<std::string> &, int); int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
void data_vel(int, const std::vector<std::string> &); void data_vel(int, const std::vector<std::string> &) override;
int data_vel_hybrid(int, const std::vector<std::string> &, int); int data_vel_hybrid(int, const std::vector<std::string> &, int) override;
void pack_data(double **); void pack_data(double **) override;
int pack_data_hybrid(int, double *); int pack_data_hybrid(int, double *) override;
void write_data(FILE *, int, double **); void write_data(FILE *, int, double **) override;
int write_data_hybrid(FILE *, double *); int write_data_hybrid(FILE *, double *) override;
void pack_vel(double **); void pack_vel(double **) override;
int pack_vel_hybrid(int, double *); int pack_vel_hybrid(int, double *) override;
void write_vel(FILE *, int, double **); void write_vel(FILE *, int, double **) override;
int write_vel_hybrid(FILE *, double *); int write_vel_hybrid(FILE *, double *) override;
double memory_usage(); double memory_usage() override;
int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, int pack_comm_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
const int & iswap, const int & iswap,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
const int &pbc_flag, const int pbc[]); const int &pbc_flag, const int pbc[]) override;
void unpack_comm_kokkos(const int &n, const int &nfirst, void unpack_comm_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf); const DAT::tdual_xfloat_2d &buf) override;
int pack_comm_vel_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist, int pack_comm_vel_kokkos(const int &n, const DAT::tdual_int_2d &k_sendlist,
const int & iswap, const int & iswap,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
const int &pbc_flag, const int pbc[]); const int &pbc_flag, const int pbc[]) override;
void unpack_comm_vel_kokkos(const int &n, const int &nfirst, void unpack_comm_vel_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf); const DAT::tdual_xfloat_2d &buf) override;
int pack_comm_self(const int &n, const DAT::tdual_int_2d &list, int pack_comm_self(const int &n, const DAT::tdual_int_2d &list,
const int & iswap, const int nfirst, const int & iswap, const int nfirst,
const int &pbc_flag, const int pbc[]); const int &pbc_flag, const int pbc[]) override;
int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
DAT::tdual_xfloat_2d buf,int iswap, DAT::tdual_xfloat_2d buf,int iswap,
int pbc_flag, int *pbc, ExecutionSpace space); int pbc_flag, int *pbc, ExecutionSpace space) override;
void unpack_border_kokkos(const int &n, const int &nfirst, void unpack_border_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
ExecutionSpace space); ExecutionSpace space) override;
int pack_border_vel_kokkos(int n, DAT::tdual_int_2d k_sendlist, int pack_border_vel_kokkos(int n, DAT::tdual_int_2d k_sendlist,
DAT::tdual_xfloat_2d buf,int iswap, DAT::tdual_xfloat_2d buf,int iswap,
int pbc_flag, int *pbc, ExecutionSpace space); int pbc_flag, int *pbc, ExecutionSpace space) override;
void unpack_border_vel_kokkos(const int &n, const int &nfirst, void unpack_border_vel_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
ExecutionSpace space); ExecutionSpace space) override;
int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_sendlist,
DAT::tdual_int_1d k_copylist, DAT::tdual_int_1d k_copylist,
ExecutionSpace space, int dim, ExecutionSpace space, int dim,
X_FLOAT lo, X_FLOAT hi); X_FLOAT lo, X_FLOAT hi) override;
int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
ExecutionSpace space); ExecutionSpace space) override;
void sync(ExecutionSpace space, unsigned int mask); void sync(ExecutionSpace space, unsigned int mask) override;
void modified(ExecutionSpace space, unsigned int mask); void modified(ExecutionSpace space, unsigned int mask) override;
void sync_overlapping_device(ExecutionSpace space, unsigned int mask); void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override;
private: private:
tagint *tag; tagint *tag;

60
src/KOKKOS/atom_vec_spin_kokkos.h
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@ -31,52 +31,52 @@ namespace LAMMPS_NS {
class AtomVecSpinKokkos : public AtomVecKokkos { class AtomVecSpinKokkos : public AtomVecKokkos {
public: public:
AtomVecSpinKokkos(class LAMMPS *); AtomVecSpinKokkos(class LAMMPS *);
void grow(int); void grow(int) override;
void copy(int, int, int); void copy(int, int, int) override;
int pack_border(int, int *, double *, int, int *); int pack_border(int, int *, double *, int, int *) override;
int pack_border_vel(int, int *, double *, int, int *); int pack_border_vel(int, int *, double *, int, int *) override;
int pack_border_hybrid(int, int *, double *); int pack_border_hybrid(int, int *, double *) override;
void unpack_border(int, int, double *); void unpack_border(int, int, double *) override;
void unpack_border_vel(int, int, double *); void unpack_border_vel(int, int, double *) override;
int unpack_border_hybrid(int, int, double *); int unpack_border_hybrid(int, int, double *) override;
int pack_exchange(int, double *); int pack_exchange(int, double *) override;
int unpack_exchange(double *); int unpack_exchange(double *) override;
int size_restart(); int size_restart() override;
int pack_restart(int, double *); int pack_restart(int, double *) override;
int unpack_restart(double *); int unpack_restart(double *) override;
void create_atom(int, double *); void create_atom(int, double *) override;
void data_atom(double *, imageint, const std::vector<std::string> &); void data_atom(double *, imageint, const std::vector<std::string> &) override;
int data_atom_hybrid(int, const std::vector<std::string> &, int); int data_atom_hybrid(int, const std::vector<std::string> &, int) override;
void pack_data(double **); void pack_data(double **) override;
int pack_data_hybrid(int, double *); int pack_data_hybrid(int, double *) override;
void write_data(FILE *, int, double **); void write_data(FILE *, int, double **) override;
int write_data_hybrid(FILE *, double *); int write_data_hybrid(FILE *, double *) override;
double memory_usage(); double memory_usage() override;
// clear magnetic and mechanic forces // clear magnetic and mechanic forces
void force_clear(int, size_t); void force_clear(int, size_t) override;
void grow_pointers(); void grow_pointers() override;
// input lists to be checked // input lists to be checked
int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist, int pack_border_kokkos(int n, DAT::tdual_int_2d k_sendlist,
DAT::tdual_xfloat_2d buf,int iswap, DAT::tdual_xfloat_2d buf,int iswap,
int pbc_flag, int *pbc, ExecutionSpace space); int pbc_flag, int *pbc, ExecutionSpace space) override;
void unpack_border_kokkos(const int &n, const int &nfirst, void unpack_border_kokkos(const int &n, const int &nfirst,
const DAT::tdual_xfloat_2d &buf, const DAT::tdual_xfloat_2d &buf,
ExecutionSpace space); ExecutionSpace space) override;
int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf, int pack_exchange_kokkos(const int &nsend,DAT::tdual_xfloat_2d &buf,
DAT::tdual_int_1d k_sendlist, DAT::tdual_int_1d k_sendlist,
DAT::tdual_int_1d k_copylist, DAT::tdual_int_1d k_copylist,
ExecutionSpace space, int dim, ExecutionSpace space, int dim,
X_FLOAT lo, X_FLOAT hi); X_FLOAT lo, X_FLOAT hi) override;
int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv, int unpack_exchange_kokkos(DAT::tdual_xfloat_2d &k_buf, int nrecv,
int nlocal, int dim, X_FLOAT lo, X_FLOAT hi, int nlocal, int dim, X_FLOAT lo, X_FLOAT hi,
ExecutionSpace space); ExecutionSpace space) override;
void sync(ExecutionSpace space, unsigned int mask); void sync(ExecutionSpace space, unsigned int mask) override;
void modified(ExecutionSpace space, unsigned int mask); void modified(ExecutionSpace space, unsigned int mask) override;
void sync_overlapping_device(ExecutionSpace space, unsigned int mask); void sync_overlapping_device(ExecutionSpace space, unsigned int mask) override;
protected: protected:
tagint *tag; tagint *tag;

8
src/MACHDYN/atom_vec_smd.h
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@ -39,10 +39,10 @@ class AtomVecSMD : public AtomVec {
public: public:
AtomVecSMD(class LAMMPS *); AtomVecSMD(class LAMMPS *);
void grow_pointers(); void grow_pointers() override;
void force_clear(int, size_t); void force_clear(int, size_t) override;
void create_atom_post(int); void create_atom_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
private: private:
tagint *molecule; tagint *molecule;

12
src/MOLECULE/atom_vec_angle.h
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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class AtomVecAngle : public AtomVec { class AtomVecAngle : public AtomVec {
public: public:
AtomVecAngle(class LAMMPS *); AtomVecAngle(class LAMMPS *);
~AtomVecAngle(); ~AtomVecAngle() override;
void grow_pointers(); void grow_pointers() override;
void pack_restart_pre(int); void pack_restart_pre(int) override;
void pack_restart_post(int); void pack_restart_post(int) override;
void unpack_restart_init(int); void unpack_restart_init(int) override;
void data_atom_post(int); void data_atom_post(int) override;
private: private:
int *num_bond, *num_angle; int *num_bond, *num_angle;

12
src/MOLECULE/atom_vec_bond.h
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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class AtomVecBond : public AtomVec { class AtomVecBond : public AtomVec {
public: public:
AtomVecBond(class LAMMPS *); AtomVecBond(class LAMMPS *);
~AtomVecBond(); ~AtomVecBond() override;
void grow_pointers(); void grow_pointers() override;
void pack_restart_pre(int); void pack_restart_pre(int) override;
void pack_restart_post(int); void pack_restart_post(int) override;
void unpack_restart_init(int); void unpack_restart_init(int) override;
void data_atom_post(int); void data_atom_post(int) override;
private: private:
int *num_bond; int *num_bond;

12
src/MOLECULE/atom_vec_full.h
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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class AtomVecFull : public AtomVec { class AtomVecFull : public AtomVec {
public: public:
AtomVecFull(class LAMMPS *); AtomVecFull(class LAMMPS *);
~AtomVecFull(); ~AtomVecFull() override;
void grow_pointers(); void grow_pointers() override;
void pack_restart_pre(int); void pack_restart_pre(int) override;
void pack_restart_post(int); void pack_restart_post(int) override;
void unpack_restart_init(int); void unpack_restart_init(int) override;
void data_atom_post(int); void data_atom_post(int) override;
private: private:
int *num_bond, *num_angle, *num_dihedral, *num_improper; int *num_bond, *num_angle, *num_dihedral, *num_improper;

12
src/MOLECULE/atom_vec_molecular.h
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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class AtomVecMolecular : public AtomVec { class AtomVecMolecular : public AtomVec {
public: public:
AtomVecMolecular(class LAMMPS *); AtomVecMolecular(class LAMMPS *);
~AtomVecMolecular(); ~AtomVecMolecular() override;
void grow_pointers(); void grow_pointers() override;
void pack_restart_pre(int); void pack_restart_pre(int) override;
void pack_restart_post(int); void pack_restart_post(int) override;
void unpack_restart_init(int); void unpack_restart_init(int) override;
void data_atom_post(int); void data_atom_post(int) override;
private: private:
int *num_bond, *num_angle, *num_dihedral, *num_improper; int *num_bond, *num_angle, *num_dihedral, *num_improper;

12
src/MOLECULE/atom_vec_template.h
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@ -28,12 +28,12 @@ class AtomVecTemplate : public AtomVec {
public: public:
AtomVecTemplate(class LAMMPS *); AtomVecTemplate(class LAMMPS *);
void grow_pointers(); void grow_pointers() override;
void process_args(int, char **); void process_args(int, char **) override;
void create_atom_post(int); void create_atom_post(int) override;
void pack_data_pre(int); void pack_data_pre(int) override;
void pack_data_post(int); void pack_data_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
private: private:
int *molindex, *molatom; int *molindex, *molatom;

10
src/PERI/atom_vec_peri.h
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@ -28,11 +28,11 @@ class AtomVecPeri : public AtomVec {
public: public:
AtomVecPeri(class LAMMPS *); AtomVecPeri(class LAMMPS *);
void grow_pointers(); void grow_pointers() override;
void create_atom_post(int); void create_atom_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
int property_atom(char *); int property_atom(char *) override;
void pack_property_atom(int, double *, int, int); void pack_property_atom(int, double *, int, int) override;
private: private:
double *rmass, *vfrac, *s0; double *rmass, *vfrac, *s0;

12
src/SPH/atom_vec_sph.h
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@ -28,12 +28,12 @@ class AtomVecSPH : public AtomVec {
public: public:
AtomVecSPH(class LAMMPS *); AtomVecSPH(class LAMMPS *);
void grow_pointers(); void grow_pointers() override;
void force_clear(int, size_t); void force_clear(int, size_t) override;
void create_atom_post(int); void create_atom_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
int property_atom(char *); int property_atom(char *) override;
void pack_property_atom(int, double *, int, int); void pack_property_atom(int, double *, int, int) override;
private: private:
double *rho, *drho, *esph, *desph, *cv; double *rho, *drho, *esph, *desph, *cv;

6
src/SPIN/atom_vec_spin.h
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@ -28,9 +28,9 @@ class AtomVecSpin : public AtomVec {
public: public:
AtomVecSpin(class LAMMPS *); AtomVecSpin(class LAMMPS *);
void grow_pointers(); void grow_pointers() override;
void force_clear(int, size_t); void force_clear(int, size_t) override;
void data_atom_post(int); void data_atom_post(int) override;
private: private:
double **sp, **fm, **fm_long; double **sp, **fm, **fm_long;

2
src/atom_vec_atomic.h
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@ -27,7 +27,7 @@ namespace LAMMPS_NS {
class AtomVecAtomic : public AtomVec { class AtomVecAtomic : public AtomVec {
public: public:
AtomVecAtomic(class LAMMPS *); AtomVecAtomic(class LAMMPS *);
~AtomVecAtomic() {} ~AtomVecAtomic() override = default;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

44
src/atom_vec_body.h
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@ -40,31 +40,31 @@ class AtomVecBody : public AtomVec {
struct Bonus *bonus; struct Bonus *bonus;
AtomVecBody(class LAMMPS *); AtomVecBody(class LAMMPS *);
~AtomVecBody(); ~AtomVecBody() override;
void process_args(int, char **); void process_args(int, char **) override;
void grow_pointers(); void grow_pointers() override;
void copy_bonus(int, int, int); void copy_bonus(int, int, int) override;
void clear_bonus(); void clear_bonus() override;
int pack_comm_bonus(int, int *, double *); int pack_comm_bonus(int, int *, double *) override;
void unpack_comm_bonus(int, int, double *); void unpack_comm_bonus(int, int, double *) override;
int pack_border_bonus(int, int *, double *); int pack_border_bonus(int, int *, double *) override;
int unpack_border_bonus(int, int, double *); int unpack_border_bonus(int, int, double *) override;
int pack_exchange_bonus(int, double *); int pack_exchange_bonus(int, double *) override;
int unpack_exchange_bonus(int, double *); int unpack_exchange_bonus(int, double *) override;
int size_restart_bonus(); int size_restart_bonus() override;
int pack_restart_bonus(int, double *); int pack_restart_bonus(int, double *) override;
int unpack_restart_bonus(int, double *); int unpack_restart_bonus(int, double *) override;
void data_body(int, int, int, int *, double *); void data_body(int, int, int, int *, double *) override;
double memory_usage_bonus(); double memory_usage_bonus() override;
void create_atom_post(int); void create_atom_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
void pack_data_pre(int); void pack_data_pre(int) override;
void pack_data_post(int); void pack_data_post(int) override;
int pack_data_bonus(double *, int); int pack_data_bonus(double *, int) override;
void write_data_bonus(FILE *, int, double *, int); void write_data_bonus(FILE *, int, double *, int) override;
// methods used by other classes to query/set body info // methods used by other classes to query/set body info

42
src/atom_vec_ellipsoid.h
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@ -34,30 +34,30 @@ class AtomVecEllipsoid : public AtomVec {
struct Bonus *bonus; struct Bonus *bonus;
AtomVecEllipsoid(class LAMMPS *); AtomVecEllipsoid(class LAMMPS *);
~AtomVecEllipsoid(); ~AtomVecEllipsoid() override;
void grow_pointers(); void grow_pointers() override;
void copy_bonus(int, int, int); void copy_bonus(int, int, int) override;
void clear_bonus(); void clear_bonus() override;
int pack_comm_bonus(int, int *, double *); int pack_comm_bonus(int, int *, double *) override;
void unpack_comm_bonus(int, int, double *); void unpack_comm_bonus(int, int, double *) override;
int pack_border_bonus(int, int *, double *); int pack_border_bonus(int, int *, double *) override;
int unpack_border_bonus(int, int, double *); int unpack_border_bonus(int, int, double *) override;
int pack_exchange_bonus(int, double *); int pack_exchange_bonus(int, double *) override;
int unpack_exchange_bonus(int, double *); int unpack_exchange_bonus(int, double *) override;
int size_restart_bonus(); int size_restart_bonus() override;
int pack_restart_bonus(int, double *); int pack_restart_bonus(int, double *) override;
int unpack_restart_bonus(int, double *); int unpack_restart_bonus(int, double *) override;
void data_atom_bonus(int, const std::vector<std::string> &); void data_atom_bonus(int, const std::vector<std::string> &) override;
double memory_usage_bonus(); double memory_usage_bonus() override;
void create_atom_post(int); void create_atom_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
void pack_data_pre(int); void pack_data_pre(int) override;
void pack_data_post(int); void pack_data_post(int) override;
int pack_data_bonus(double *, int); int pack_data_bonus(double *, int) override;
void write_data_bonus(FILE *, int, double *, int); void write_data_bonus(FILE *, int, double *, int) override;
// unique to AtomVecEllipsoid // unique to AtomVecEllipsoid

58
src/atom_vec_hybrid.h
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@ -31,41 +31,41 @@ class AtomVecHybrid : public AtomVec {
char **keywords; char **keywords;
AtomVecHybrid(class LAMMPS *); AtomVecHybrid(class LAMMPS *);
~AtomVecHybrid(); ~AtomVecHybrid() override;
void process_args(int, char **); void process_args(int, char **) override;
void init(); void init() override;
void grow_pointers(); void grow_pointers() override;
void force_clear(int, size_t); void force_clear(int, size_t) override;
void copy_bonus(int, int, int); void copy_bonus(int, int, int) override;
void clear_bonus(); void clear_bonus() override;
int pack_comm_bonus(int, int *, double *); int pack_comm_bonus(int, int *, double *) override;
void unpack_comm_bonus(int, int, double *); void unpack_comm_bonus(int, int, double *) override;
int pack_border_bonus(int, int *, double *); int pack_border_bonus(int, int *, double *) override;
int unpack_border_bonus(int, int, double *); int unpack_border_bonus(int, int, double *) override;
int pack_exchange_bonus(int, double *); int pack_exchange_bonus(int, double *) override;
int unpack_exchange_bonus(int, double *); int unpack_exchange_bonus(int, double *) override;
int size_restart_bonus(); int size_restart_bonus() override;
int pack_restart_bonus(int, double *); int pack_restart_bonus(int, double *) override;
int unpack_restart_bonus(int, double *); int unpack_restart_bonus(int, double *) override;
double memory_usage_bonus(); double memory_usage_bonus() override;
void pack_restart_pre(int); void pack_restart_pre(int) override;
void pack_restart_post(int); void pack_restart_post(int) override;
void unpack_restart_init(int); void unpack_restart_init(int) override;
void create_atom_post(int); void create_atom_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
void data_bonds_post(int, int, tagint, tagint, tagint); void data_bonds_post(int, int, tagint, tagint, tagint) override;
void pack_data_pre(int); void pack_data_pre(int) override;
void pack_data_post(int); void pack_data_post(int) override;
int pack_data_bonus(double *, int); int pack_data_bonus(double *, int) override;
void write_data_bonus(FILE *, int, double *, int); void write_data_bonus(FILE *, int, double *, int) override;
int property_atom(char *); int property_atom(char *) override;
void pack_property_atom(int, double *, int, int); void pack_property_atom(int, double *, int, int) override;
private: private:
int nallstyles; int nallstyles;

44
src/atom_vec_line.h
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@ -33,31 +33,31 @@ class AtomVecLine : public AtomVec {
struct Bonus *bonus; struct Bonus *bonus;
AtomVecLine(class LAMMPS *); AtomVecLine(class LAMMPS *);
~AtomVecLine(); ~AtomVecLine() override;
void init(); void init() override;
void grow_pointers(); void grow_pointers() override;
void copy_bonus(int, int, int); void copy_bonus(int, int, int) override;
void clear_bonus(); void clear_bonus() override;
int pack_comm_bonus(int, int *, double *); int pack_comm_bonus(int, int *, double *) override;
void unpack_comm_bonus(int, int, double *); void unpack_comm_bonus(int, int, double *) override;
int pack_border_bonus(int, int *, double *); int pack_border_bonus(int, int *, double *) override;
int unpack_border_bonus(int, int, double *); int unpack_border_bonus(int, int, double *) override;
int pack_exchange_bonus(int, double *); int pack_exchange_bonus(int, double *) override;
int unpack_exchange_bonus(int, double *); int unpack_exchange_bonus(int, double *) override;
int size_restart_bonus(); int size_restart_bonus() override;
int pack_restart_bonus(int, double *); int pack_restart_bonus(int, double *) override;
int unpack_restart_bonus(int, double *); int unpack_restart_bonus(int, double *) override;
void data_atom_bonus(int, const std::vector<std::string> &); void data_atom_bonus(int, const std::vector<std::string> &) override;
double memory_usage_bonus(); double memory_usage_bonus() override;
void create_atom_post(int); void create_atom_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
void pack_data_pre(int); void pack_data_pre(int) override;
void pack_data_post(int); void pack_data_post(int) override;
int pack_data_bonus(double *, int); int pack_data_bonus(double *, int) override;
void write_data_bonus(FILE *, int, double *, int); void write_data_bonus(FILE *, int, double *, int) override;
// unique to AtomVecLine // unique to AtomVecLine

14
src/atom_vec_sphere.h
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class AtomVecSphere : public AtomVec { class AtomVecSphere : public AtomVec {
public: public:
AtomVecSphere(class LAMMPS *); AtomVecSphere(class LAMMPS *);
void process_args(int, char **); void process_args(int, char **) override;
void init(); void init() override;
void grow_pointers(); void grow_pointers() override;
void create_atom_post(int); void create_atom_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
void pack_data_pre(int); void pack_data_pre(int) override;
void pack_data_post(int); void pack_data_post(int) override;
private: private:
double *radius, *rmass; double *radius, *rmass;

44
src/atom_vec_tri.h
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@ -35,31 +35,31 @@ class AtomVecTri : public AtomVec {
struct Bonus *bonus; struct Bonus *bonus;
AtomVecTri(class LAMMPS *); AtomVecTri(class LAMMPS *);
~AtomVecTri(); ~AtomVecTri() override;
void init(); void init() override;
void grow_pointers(); void grow_pointers() override;
void copy_bonus(int, int, int); void copy_bonus(int, int, int) override;
void clear_bonus(); void clear_bonus() override;
int pack_comm_bonus(int, int *, double *); int pack_comm_bonus(int, int *, double *) override;
void unpack_comm_bonus(int, int, double *); void unpack_comm_bonus(int, int, double *) override;
int pack_border_bonus(int, int *, double *); int pack_border_bonus(int, int *, double *) override;
int unpack_border_bonus(int, int, double *); int unpack_border_bonus(int, int, double *) override;
int pack_exchange_bonus(int, double *); int pack_exchange_bonus(int, double *) override;
int unpack_exchange_bonus(int, double *); int unpack_exchange_bonus(int, double *) override;
int size_restart_bonus(); int size_restart_bonus() override;
int pack_restart_bonus(int, double *); int pack_restart_bonus(int, double *) override;
int unpack_restart_bonus(int, double *); int unpack_restart_bonus(int, double *) override;
void data_atom_bonus(int, const std::vector<std::string> &); void data_atom_bonus(int, const std::vector<std::string> &) override;
double memory_usage_bonus(); double memory_usage_bonus() override;
void create_atom_post(int); void create_atom_post(int) override;
void data_atom_post(int); void data_atom_post(int) override;
void pack_data_pre(int); void pack_data_pre(int) override;
void pack_data_post(int); void pack_data_post(int) override;
int pack_data_bonus(double *, int); int pack_data_bonus(double *, int) override;
void write_data_bonus(FILE *, int, double *, int); void write_data_bonus(FILE *, int, double *, int) override;
// unique to AtomVecTri // unique to AtomVecTri

2
src/molecule.h
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@ -119,7 +119,7 @@ class Molecule : protected Pointers {
// e.g. FixPour or CreateAtoms // e.g. FixPour or CreateAtoms
Molecule(class LAMMPS *, int, char **, int &); Molecule(class LAMMPS *, int, char **, int &);
~Molecule(); ~Molecule() override;
void compute_center(); void compute_center();
void compute_mass(); void compute_mass();
void compute_com(); void compute_com();