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Apply override to Pair classes

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This commit is contained in:
Richard Berger
2022-01-21 16:13:49 -05:00
parent ff3f762499
commit 06beb28d7d
512 changed files with 3316 additions and 3345 deletions
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24
src/ASPHERE/pair_gayberne.h
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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairGayBerne : public Pair { class PairGayBerne : public Pair {
public: public:
PairGayBerne(LAMMPS *lmp); PairGayBerne(LAMMPS *lmp);
virtual ~PairGayBerne(); ~PairGayBerne() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
protected: protected:
enum { SPHERE_SPHERE, SPHERE_ELLIPSE, ELLIPSE_SPHERE, ELLIPSE_ELLIPSE }; enum { SPHERE_SPHERE, SPHERE_ELLIPSE, ELLIPSE_SPHERE, ELLIPSE_ELLIPSE };

12
src/ASPHERE/pair_line_lj.h
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class PairLineLJ : public Pair { class PairLineLJ : public Pair {
public: public:
PairLineLJ(class LAMMPS *); PairLineLJ(class LAMMPS *);
virtual ~PairLineLJ(); ~PairLineLJ() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
protected: protected:
double cut_global; double cut_global;

20
src/ASPHERE/pair_resquared.h
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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class PairRESquared : public Pair { class PairRESquared : public Pair {
public: public:
PairRESquared(LAMMPS *lmp); PairRESquared(LAMMPS *lmp);
virtual ~PairRESquared(); ~PairRESquared() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
protected: protected:
enum { SPHERE_SPHERE, SPHERE_ELLIPSE, ELLIPSE_SPHERE, ELLIPSE_ELLIPSE }; enum { SPHERE_SPHERE, SPHERE_ELLIPSE, ELLIPSE_SPHERE, ELLIPSE_ELLIPSE };

12
src/ASPHERE/pair_tri_lj.h
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class PairTriLJ : public Pair { class PairTriLJ : public Pair {
public: public:
PairTriLJ(class LAMMPS *); PairTriLJ(class LAMMPS *);
virtual ~PairTriLJ(); ~PairTriLJ() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
protected: protected:
double cut_global; double cut_global;

12
src/BODY/pair_body_nparticle.h
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class PairBodyNparticle : public Pair { class PairBodyNparticle : public Pair {
public: public:
PairBodyNparticle(class LAMMPS *); PairBodyNparticle(class LAMMPS *);
~PairBodyNparticle(); ~PairBodyNparticle() override;
void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
protected: protected:
double cut_global; double cut_global;

12
src/BODY/pair_body_rounded_polygon.h
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class PairBodyRoundedPolygon : public Pair { class PairBodyRoundedPolygon : public Pair {
public: public:
PairBodyRoundedPolygon(class LAMMPS *); PairBodyRoundedPolygon(class LAMMPS *);
~PairBodyRoundedPolygon(); ~PairBodyRoundedPolygon() override;
void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
struct Contact { struct Contact {
int ibody, jbody; // body (i.e. atom) indices (not tags) int ibody, jbody; // body (i.e. atom) indices (not tags)

12
src/BODY/pair_body_rounded_polyhedron.h
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class PairBodyRoundedPolyhedron : public Pair { class PairBodyRoundedPolyhedron : public Pair {
public: public:
PairBodyRoundedPolyhedron(class LAMMPS *); PairBodyRoundedPolyhedron(class LAMMPS *);
~PairBodyRoundedPolyhedron(); ~PairBodyRoundedPolyhedron() override;
void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
virtual void kernel_force(double R, int itype, int jtype, double &energy, double &fpair); virtual void kernel_force(double R, int itype, int jtype, double &energy, double &fpair);

26
src/CG-DNA/pair_oxdna2_coaxstk.h
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@ -27,19 +27,19 @@ namespace LAMMPS_NS {
class PairOxdna2Coaxstk : public Pair { class PairOxdna2Coaxstk : public Pair {
public: public:
PairOxdna2Coaxstk(class LAMMPS *); PairOxdna2Coaxstk(class LAMMPS *);
virtual ~PairOxdna2Coaxstk(); ~PairOxdna2Coaxstk() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_list(int, class NeighList *); void init_list(int, class NeighList *) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
// coaxial stacking interaction // coaxial stacking interaction

26
src/CG-DNA/pair_oxdna2_dh.h
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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class PairOxdna2Dh : public Pair { class PairOxdna2Dh : public Pair {
public: public:
PairOxdna2Dh(class LAMMPS *); PairOxdna2Dh(class LAMMPS *);
virtual ~PairOxdna2Dh(); ~PairOxdna2Dh() override;
virtual void compute_interaction_sites(double *, double *, double *, double *); virtual void compute_interaction_sites(double *, double *, double *, double *);
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_list(int, class NeighList *); void init_list(int, class NeighList *) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double **qeff_dh_pf, **kappa_dh; double **qeff_dh_pf, **kappa_dh;

4
src/CG-DNA/pair_oxdna2_excv.h
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@ -27,8 +27,8 @@ namespace LAMMPS_NS {
class PairOxdna2Excv : public PairOxdnaExcv { class PairOxdna2Excv : public PairOxdnaExcv {
public: public:
PairOxdna2Excv(class LAMMPS *lmp) : PairOxdnaExcv(lmp) {} PairOxdna2Excv(class LAMMPS *lmp) : PairOxdnaExcv(lmp) {}
virtual ~PairOxdna2Excv() {}
virtual void compute_interaction_sites(double *, double *, double *, double *, double *); void compute_interaction_sites(double *, double *, double *, double *, double *) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

26
src/CG-DNA/pair_oxdna_coaxstk.h
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@ -28,19 +28,19 @@ namespace LAMMPS_NS {
class PairOxdnaCoaxstk : public Pair { class PairOxdnaCoaxstk : public Pair {
public: public:
PairOxdnaCoaxstk(class LAMMPS *); PairOxdnaCoaxstk(class LAMMPS *);
virtual ~PairOxdnaCoaxstk(); ~PairOxdnaCoaxstk() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_list(int, class NeighList *); void init_list(int, class NeighList *) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
// coaxial stacking interaction // coaxial stacking interaction

26
src/CG-DNA/pair_oxdna_excv.h
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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class PairOxdnaExcv : public Pair { class PairOxdnaExcv : public Pair {
public: public:
PairOxdnaExcv(class LAMMPS *); PairOxdnaExcv(class LAMMPS *);
virtual ~PairOxdnaExcv(); ~PairOxdnaExcv() override;
virtual void compute_interaction_sites(double *, double *, double *, double *, double *); virtual void compute_interaction_sites(double *, double *, double *, double *, double *);
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_list(int, class NeighList *); void init_list(int, class NeighList *) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
// s=sugar-phosphate backbone site, b=base site, st=stacking site // s=sugar-phosphate backbone site, b=base site, st=stacking site

26
src/CG-DNA/pair_oxdna_hbond.h
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@ -28,19 +28,19 @@ namespace LAMMPS_NS {
class PairOxdnaHbond : public Pair { class PairOxdnaHbond : public Pair {
public: public:
PairOxdnaHbond(class LAMMPS *); PairOxdnaHbond(class LAMMPS *);
virtual ~PairOxdnaHbond(); ~PairOxdnaHbond() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_list(int, class NeighList *); void init_list(int, class NeighList *) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
// h-bonding interaction // h-bonding interaction

28
src/CG-DNA/pair_oxdna_stk.h
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@ -28,20 +28,20 @@ namespace LAMMPS_NS {
class PairOxdnaStk : public Pair { class PairOxdnaStk : public Pair {
public: public:
PairOxdnaStk(class LAMMPS *); PairOxdnaStk(class LAMMPS *);
virtual ~PairOxdnaStk(); ~PairOxdnaStk() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
void init_list(int, class NeighList *); void init_list(int, class NeighList *) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
// stacking interaction // stacking interaction

26
src/CG-DNA/pair_oxdna_xstk.h
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@ -28,19 +28,19 @@ namespace LAMMPS_NS {
class PairOxdnaXstk : public Pair { class PairOxdnaXstk : public Pair {
public: public:
PairOxdnaXstk(class LAMMPS *); PairOxdnaXstk(class LAMMPS *);
virtual ~PairOxdnaXstk(); ~PairOxdnaXstk() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_list(int, class NeighList *); void init_list(int, class NeighList *) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
// cross-stacking interaction // cross-stacking interaction

4
src/CG-DNA/pair_oxrna2_dh.h
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@ -27,8 +27,8 @@ namespace LAMMPS_NS {
class PairOxrna2Dh : public PairOxdna2Dh { class PairOxrna2Dh : public PairOxdna2Dh {
public: public:
PairOxrna2Dh(class LAMMPS *lmp) : PairOxdna2Dh(lmp) {} PairOxrna2Dh(class LAMMPS *lmp) : PairOxdna2Dh(lmp) {}
virtual ~PairOxrna2Dh() {}
virtual void compute_interaction_sites(double *, double *, double *, double *); void compute_interaction_sites(double *, double *, double *, double *) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

4
src/CG-DNA/pair_oxrna2_excv.h
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@ -27,8 +27,8 @@ namespace LAMMPS_NS {
class PairOxrna2Excv : public PairOxdnaExcv { class PairOxrna2Excv : public PairOxdnaExcv {
public: public:
PairOxrna2Excv(class LAMMPS *lmp) : PairOxdnaExcv(lmp) {} PairOxrna2Excv(class LAMMPS *lmp) : PairOxdnaExcv(lmp) {}
virtual ~PairOxrna2Excv() {}
virtual void compute_interaction_sites(double *, double *, double *, double *, double *); void compute_interaction_sites(double *, double *, double *, double *, double *) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

1
src/CG-DNA/pair_oxrna2_hbond.h
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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class PairOxrna2Hbond : public PairOxdnaHbond { class PairOxrna2Hbond : public PairOxdnaHbond {
public: public:
PairOxrna2Hbond(class LAMMPS *); PairOxrna2Hbond(class LAMMPS *);
virtual ~PairOxrna2Hbond() {}
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

28
src/CG-DNA/pair_oxrna2_stk.h
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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class PairOxrna2Stk : public Pair { class PairOxrna2Stk : public Pair {
public: public:
PairOxrna2Stk(class LAMMPS *); PairOxrna2Stk(class LAMMPS *);
virtual ~PairOxrna2Stk(); ~PairOxrna2Stk() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
void init_list(int, class NeighList *); void init_list(int, class NeighList *) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
// stacking interaction // stacking interaction

26
src/CG-DNA/pair_oxrna2_xstk.h
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@ -27,19 +27,19 @@ namespace LAMMPS_NS {
class PairOxrna2Xstk : public Pair { class PairOxrna2Xstk : public Pair {
public: public:
PairOxrna2Xstk(class LAMMPS *); PairOxrna2Xstk(class LAMMPS *);
virtual ~PairOxrna2Xstk(); ~PairOxrna2Xstk() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_list(int, class NeighList *); void init_list(int, class NeighList *) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
// cross-stacking interaction // cross-stacking interaction

28
src/CG-SDK/pair_lj_sdk.h
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@ -31,20 +31,20 @@ namespace LAMMPS_NS {
class PairLJSDK : public Pair { class PairLJSDK : public Pair {
public: public:
PairLJSDK(LAMMPS *); PairLJSDK(LAMMPS *);
virtual ~PairLJSDK(); ~PairLJSDK() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
virtual void coeff(int, char **); void coeff(int, char **) override;
virtual double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
virtual double memory_usage(); double memory_usage() override;
protected: protected:
int **lj_type; // type of lennard jones potential int **lj_type; // type of lennard jones potential

30
src/CG-SDK/pair_lj_sdk_coul_long.h
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@ -31,21 +31,21 @@ namespace LAMMPS_NS {
class PairLJSDKCoulLong : public Pair { class PairLJSDKCoulLong : public Pair {
public: public:
PairLJSDKCoulLong(class LAMMPS *); PairLJSDKCoulLong(class LAMMPS *);
virtual ~PairLJSDKCoulLong(); ~PairLJSDKCoulLong() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
virtual void *extract(const char *, int &); void *extract(const char *, int &) override;
virtual double memory_usage(); double memory_usage() override;
protected: protected:
double **cut_lj, **cut_ljsq; double **cut_lj, **cut_ljsq;

7
src/CG-SDK/pair_lj_sdk_coul_msm.h
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@ -31,10 +31,9 @@ namespace LAMMPS_NS {
class PairLJSDKCoulMSM : public PairLJSDKCoulLong { class PairLJSDKCoulMSM : public PairLJSDKCoulLong {
public: public:
PairLJSDKCoulMSM(class LAMMPS *); PairLJSDKCoulMSM(class LAMMPS *);
virtual ~PairLJSDKCoulMSM(){}; void compute(int, int) override;
virtual void compute(int, int); double single(int, int, int, int, double, double, double, double &) override;
virtual double single(int, int, int, int, double, double, double, double &); void *extract(const char *, int &) override;
virtual void *extract(const char *, int &);
private: private:
template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void eval_msm(); template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void eval_msm();

34
src/CLASS2/pair_lj_class2.h
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@ -25,24 +25,24 @@ namespace LAMMPS_NS {
class PairLJClass2 : public Pair { class PairLJClass2 : public Pair {
public: public:
PairLJClass2(class LAMMPS *); PairLJClass2(class LAMMPS *);
virtual ~PairLJClass2(); ~PairLJClass2() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
virtual double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
void compute_inner(); void compute_inner() override;
void compute_middle(); void compute_middle() override;
void compute_outer(int, int); void compute_outer(int, int) override;
protected: protected:
double cut_global; double cut_global;

28
src/CLASS2/pair_lj_class2_coul_cut.h
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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class PairLJClass2CoulCut : public Pair { class PairLJClass2CoulCut : public Pair {
public: public:
PairLJClass2CoulCut(class LAMMPS *); PairLJClass2CoulCut(class LAMMPS *);
virtual ~PairLJClass2CoulCut(); ~PairLJClass2CoulCut() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual void init_style(); void init_style() override;
virtual double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_lj_global, cut_coul_global; double cut_lj_global, cut_coul_global;

34
src/CLASS2/pair_lj_class2_coul_long.h
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@ -27,24 +27,24 @@ namespace LAMMPS_NS {
class PairLJClass2CoulLong : public Pair { class PairLJClass2CoulLong : public Pair {
public: public:
PairLJClass2CoulLong(class LAMMPS *); PairLJClass2CoulLong(class LAMMPS *);
virtual ~PairLJClass2CoulLong(); ~PairLJClass2CoulLong() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual void init_style(); void init_style() override;
virtual double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void compute_inner(); void compute_inner() override;
void compute_middle(); void compute_middle() override;
void compute_outer(int, int); void compute_outer(int, int) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_lj_global; double cut_lj_global;

20
src/COLLOID/pair_brownian.h
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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class PairBrownian : public Pair { class PairBrownian : public Pair {
public: public:
PairBrownian(class LAMMPS *); PairBrownian(class LAMMPS *);
virtual ~PairBrownian(); ~PairBrownian() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual double init_one(int, int); double init_one(int, int) override;
virtual void init_style(); void init_style() override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
protected: protected:
double cut_inner_global, cut_global; double cut_inner_global, cut_global;

8
src/COLLOID/pair_brownian_poly.h
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class PairBrownianPoly : public PairBrownian { class PairBrownianPoly : public PairBrownian {
public: public:
PairBrownianPoly(class LAMMPS *); PairBrownianPoly(class LAMMPS *);
~PairBrownianPoly() {}
void compute(int, int); void compute(int, int) override;
double init_one(int, int); double init_one(int, int) override;
void init_style(); void init_style() override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

24
src/COLLOID/pair_colloid.h
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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairColloid : public Pair { class PairColloid : public Pair {
public: public:
PairColloid(class LAMMPS *); PairColloid(class LAMMPS *);
virtual ~PairColloid(); ~PairColloid() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
enum { SMALL_SMALL, SMALL_LARGE, LARGE_LARGE }; enum { SMALL_SMALL, SMALL_LARGE, LARGE_LARGE };

24
src/COLLOID/pair_lubricate.h
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@ -27,21 +27,21 @@ namespace LAMMPS_NS {
class PairLubricate : public Pair { class PairLubricate : public Pair {
public: public:
PairLubricate(class LAMMPS *); PairLubricate(class LAMMPS *);
virtual ~PairLubricate(); ~PairLubricate() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
virtual void init_style(); void init_style() override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
int pre_adapt(char *, int, int, int, int); int pre_adapt(char *, int, int, int, int);
void adapt(int, int, int, int, int, double); void adapt(int, int, int, int, int, double);
int pack_forward_comm(int, int *, double *, int, int *); int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *); void unpack_forward_comm(int, int, double *) override;
protected: protected:
double mu, cut_inner_global, cut_global; double mu, cut_inner_global, cut_global;

24
src/COLLOID/pair_lubricateU.h
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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairLubricateU : public Pair { class PairLubricateU : public Pair {
public: public:
PairLubricateU(class LAMMPS *); PairLubricateU(class LAMMPS *);
virtual ~PairLubricateU(); ~PairLubricateU() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
virtual void init_style(); void init_style() override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
int pack_forward_comm(int, int *, double *, int, int *); int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *); void unpack_forward_comm(int, int, double *) override;
protected: protected:
double cut_inner_global, cut_global; double cut_inner_global, cut_global;

14
src/COLLOID/pair_lubricateU_poly.h
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class PairLubricateUPoly : public PairLubricateU { class PairLubricateUPoly : public PairLubricateU {
public: public:
PairLubricateUPoly(class LAMMPS *); PairLubricateUPoly(class LAMMPS *);
~PairLubricateUPoly() {}
void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void init_style(); void init_style() override;
private: private:
double vol_P; double vol_P;
@ -38,9 +38,9 @@ class PairLubricateUPoly : public PairLubricateU {
class FixWall *wallfix; class FixWall *wallfix;
void iterate(double **, int); void iterate(double **, int);
void compute_RE(double **); void compute_RE(double **) override;
void compute_RU(double **); void compute_RU(double **) override;
void compute_Fh(double **); void compute_Fh(double **) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

6
src/COLLOID/pair_lubricate_poly.h
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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class PairLubricatePoly : public PairLubricate { class PairLubricatePoly : public PairLubricate {
public: public:
PairLubricatePoly(class LAMMPS *); PairLubricatePoly(class LAMMPS *);
~PairLubricatePoly() {}
void compute(int, int); void compute(int, int) override;
void init_style(); void init_style() override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

10
src/COLLOID/pair_yukawa_colloid.h
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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class PairYukawaColloid : public PairYukawa { class PairYukawaColloid : public PairYukawa {
public: public:
PairYukawaColloid(class LAMMPS *); PairYukawaColloid(class LAMMPS *);
virtual ~PairYukawaColloid() {}
virtual void compute(int, int); void compute(int, int) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

2
src/CORESHELL/pair_born_coul_dsf_cs.h
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@ -27,7 +27,7 @@ namespace LAMMPS_NS {
class PairBornCoulDSFCS : public PairBornCoulDSF { class PairBornCoulDSFCS : public PairBornCoulDSF {
public: public:
PairBornCoulDSFCS(class LAMMPS *); PairBornCoulDSFCS(class LAMMPS *);
virtual void compute(int, int); void compute(int, int) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

2
src/CORESHELL/pair_born_coul_long_cs.h
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@ -27,7 +27,7 @@ namespace LAMMPS_NS {
class PairBornCoulLongCS : public PairBornCoulLong { class PairBornCoulLongCS : public PairBornCoulLong {
public: public:
PairBornCoulLongCS(class LAMMPS *); PairBornCoulLongCS(class LAMMPS *);
virtual void compute(int, int); void compute(int, int) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

2
src/CORESHELL/pair_born_coul_wolf_cs.h
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@ -27,7 +27,7 @@ namespace LAMMPS_NS {
class PairBornCoulWolfCS : public PairBornCoulWolf { class PairBornCoulWolfCS : public PairBornCoulWolf {
public: public:
PairBornCoulWolfCS(class LAMMPS *); PairBornCoulWolfCS(class LAMMPS *);
virtual void compute(int, int); void compute(int, int) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

2
src/CORESHELL/pair_buck_coul_long_cs.h
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@ -27,7 +27,7 @@ namespace LAMMPS_NS {
class PairBuckCoulLongCS : public PairBuckCoulLong { class PairBuckCoulLongCS : public PairBuckCoulLong {
public: public:
PairBuckCoulLongCS(class LAMMPS *); PairBuckCoulLongCS(class LAMMPS *);
virtual void compute(int, int); void compute(int, int) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

2
src/CORESHELL/pair_coul_long_cs.h
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@ -27,7 +27,7 @@ namespace LAMMPS_NS {
class PairCoulLongCS : public PairCoulLong { class PairCoulLongCS : public PairCoulLong {
public: public:
PairCoulLongCS(class LAMMPS *); PairCoulLongCS(class LAMMPS *);
virtual void compute(int, int); void compute(int, int) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

2
src/CORESHELL/pair_coul_wolf_cs.h
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@ -27,7 +27,7 @@ namespace LAMMPS_NS {
class PairCoulWolfCS : public PairCoulWolf { class PairCoulWolfCS : public PairCoulWolf {
public: public:
PairCoulWolfCS(class LAMMPS *); PairCoulWolfCS(class LAMMPS *);
virtual void compute(int, int); void compute(int, int) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

8
src/CORESHELL/pair_lj_class2_coul_long_cs.h
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@ -28,10 +28,10 @@ class PairLJClass2CoulLongCS : public PairLJClass2CoulLong {
public: public:
PairLJClass2CoulLongCS(class LAMMPS *); PairLJClass2CoulLongCS(class LAMMPS *);
virtual void compute(int, int); void compute(int, int) override;
void compute_inner(); void compute_inner() override;
void compute_middle(); void compute_middle() override;
void compute_outer(int, int); void compute_outer(int, int) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

8
src/CORESHELL/pair_lj_cut_coul_long_cs.h
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@ -28,10 +28,10 @@ class PairLJCutCoulLongCS : public PairLJCutCoulLong {
public: public:
PairLJCutCoulLongCS(class LAMMPS *); PairLJCutCoulLongCS(class LAMMPS *);
virtual void compute(int, int); void compute(int, int) override;
void compute_inner(); void compute_inner() override;
void compute_middle(); void compute_middle() override;
virtual void compute_outer(int, int); void compute_outer(int, int) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

8
src/DIELECTRIC/pair_coul_cut_dielectric.h
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class PairCoulCutDielectric : public PairCoulCut { class PairCoulCutDielectric : public PairCoulCut {
public: public:
PairCoulCutDielectric(class LAMMPS *); PairCoulCutDielectric(class LAMMPS *);
virtual ~PairCoulCutDielectric(); ~PairCoulCutDielectric() override;
virtual void compute(int, int); void compute(int, int) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void init_style(); void init_style() override;
double **efield; double **efield;

6
src/DIELECTRIC/pair_coul_long_dielectric.h
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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class PairCoulLongDielectric : public PairCoulLong { class PairCoulLongDielectric : public PairCoulLong {
public: public:
PairCoulLongDielectric(class LAMMPS *); PairCoulLongDielectric(class LAMMPS *);
~PairCoulLongDielectric(); ~PairCoulLongDielectric() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void init_style(); void init_style() override;
double **efield; double **efield;

8
src/DIELECTRIC/pair_lj_cut_coul_cut_dielectric.h
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class PairLJCutCoulCutDielectric : public PairLJCutCoulCut { class PairLJCutCoulCutDielectric : public PairLJCutCoulCut {
public: public:
PairLJCutCoulCutDielectric(class LAMMPS *); PairLJCutCoulCutDielectric(class LAMMPS *);
virtual ~PairLJCutCoulCutDielectric(); ~PairLJCutCoulCutDielectric() override;
virtual void compute(int, int); void compute(int, int) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void init_style(); void init_style() override;
double **efield; double **efield;
double *epot; double *epot;

8
src/DIELECTRIC/pair_lj_cut_coul_debye_dielectric.h
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class PairLJCutCoulDebyeDielectric : public PairLJCutCoulDebye { class PairLJCutCoulDebyeDielectric : public PairLJCutCoulDebye {
public: public:
PairLJCutCoulDebyeDielectric(class LAMMPS *); PairLJCutCoulDebyeDielectric(class LAMMPS *);
virtual ~PairLJCutCoulDebyeDielectric(); ~PairLJCutCoulDebyeDielectric() override;
virtual void compute(int, int); void compute(int, int) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void init_style(); void init_style() override;
double **efield; double **efield;
double *epot; double *epot;

8
src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.h
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@ -28,10 +28,10 @@ class PairLJCutCoulLongDielectric : public PairLJCutCoulLong {
public: public:
PairLJCutCoulLongDielectric(class LAMMPS *); PairLJCutCoulLongDielectric(class LAMMPS *);
virtual ~PairLJCutCoulLongDielectric(); ~PairLJCutCoulLongDielectric() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void init_style(); void init_style() override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
double **efield; double **efield;
double *epot; double *epot;

10
src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.h
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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class PairLJCutCoulMSMDielectric : public PairLJCutCoulLong { class PairLJCutCoulMSMDielectric : public PairLJCutCoulLong {
public: public:
PairLJCutCoulMSMDielectric(class LAMMPS *); PairLJCutCoulMSMDielectric(class LAMMPS *);
virtual ~PairLJCutCoulMSMDielectric(); ~PairLJCutCoulMSMDielectric() override;
virtual void init_style(); void init_style() override;
virtual void compute(int, int); void compute(int, int) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
virtual void *extract(const char *, int &); void *extract(const char *, int &) override;
double **efield; double **efield;

8
src/DIELECTRIC/pair_lj_long_coul_long_dielectric.h
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class PairLJLongCoulLongDielectric : public PairLJLongCoulLong { class PairLJLongCoulLongDielectric : public PairLJLongCoulLong {
public: public:
PairLJLongCoulLongDielectric(class LAMMPS *); PairLJLongCoulLongDielectric(class LAMMPS *);
virtual ~PairLJLongCoulLongDielectric(); ~PairLJLongCoulLongDielectric() override;
virtual void compute(int, int); void compute(int, int) override;
void init_style(); void init_style() override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
double **efield; double **efield;
double *epot; double *epot;

22
src/DIPOLE/pair_lj_cut_dipole_cut.h
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@ -27,17 +27,17 @@ namespace LAMMPS_NS {
class PairLJCutDipoleCut : public Pair { class PairLJCutDipoleCut : public Pair {
public: public:
PairLJCutDipoleCut(class LAMMPS *); PairLJCutDipoleCut(class LAMMPS *);
virtual ~PairLJCutDipoleCut(); ~PairLJCutDipoleCut() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_lj_global, cut_coul_global; double cut_lj_global, cut_coul_global;

22
src/DIPOLE/pair_lj_cut_dipole_long.h
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@ -30,17 +30,17 @@ class PairLJCutDipoleLong : public Pair {
double **sigma; double **sigma;
PairLJCutDipoleLong(class LAMMPS *); PairLJCutDipoleLong(class LAMMPS *);
~PairLJCutDipoleLong(); ~PairLJCutDipoleLong() override;
void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void init_style(); void init_style() override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_lj_global; double cut_lj_global;

22
src/DIPOLE/pair_lj_long_dipole_long.h
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@ -29,18 +29,18 @@ class PairLJLongDipoleLong : public Pair {
double cut_coul; double cut_coul;
PairLJLongDipoleLong(class LAMMPS *); PairLJLongDipoleLong(class LAMMPS *);
virtual ~PairLJLongDipoleLong(); ~PairLJLongDipoleLong() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_lj_global; double cut_lj_global;

24
src/DIPOLE/pair_lj_sf_dipole_sf.h
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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairLJSFDipoleSF : public Pair { class PairLJSFDipoleSF : public Pair {
public: public:
PairLJSFDipoleSF(class LAMMPS *); PairLJSFDipoleSF(class LAMMPS *);
virtual ~PairLJSFDipoleSF(); ~PairLJSFDipoleSF() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_lj_global, cut_coul_global; double cut_lj_global, cut_coul_global;

26
src/DPD-BASIC/pair_dpd.h
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@ -27,19 +27,19 @@ namespace LAMMPS_NS {
class PairDPD : public Pair { class PairDPD : public Pair {
public: public:
PairDPD(class LAMMPS *); PairDPD(class LAMMPS *);
virtual ~PairDPD(); ~PairDPD() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
virtual void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
virtual void write_restart(FILE *); void write_restart(FILE *) override;
virtual void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
virtual void write_data(FILE *); void write_data(FILE *) override;
virtual void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double cut_global, temperature; double cut_global, temperature;

26
src/DPD-BASIC/pair_dpd_ext.h
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@ -27,19 +27,19 @@ namespace LAMMPS_NS {
class PairDPDExt : public Pair { class PairDPDExt : public Pair {
public: public:
PairDPDExt(class LAMMPS *); PairDPDExt(class LAMMPS *);
virtual ~PairDPDExt(); ~PairDPDExt() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
virtual void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
virtual void write_restart(FILE *); void write_restart(FILE *) override;
virtual void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
virtual void write_data(FILE *); void write_data(FILE *) override;
virtual void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double cut_global, temperature; double cut_global, temperature;

19
src/DPD-BASIC/pair_dpd_ext_tstat.h
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@ -27,16 +27,15 @@ namespace LAMMPS_NS {
class PairDPDExtTstat : public PairDPDExt { class PairDPDExtTstat : public PairDPDExt {
public: public:
PairDPDExtTstat(class LAMMPS *); PairDPDExtTstat(class LAMMPS *);
~PairDPDExtTstat() {} void compute(int, int) override;
void compute(int, int); void settings(int, char **) override;
void settings(int, char **); void coeff(int, char **) override;
void coeff(int, char **); void write_restart(FILE *) override;
void write_restart(FILE *); void read_restart(FILE *) override;
void read_restart(FILE *); void write_restart_settings(FILE *) override;
void write_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void write_data(FILE *) override;
void write_data(FILE *); void write_data_all(FILE *) override;
void write_data_all(FILE *);
protected: protected:
double t_start, t_stop; double t_start, t_stop;

19
src/DPD-BASIC/pair_dpd_tstat.h
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@ -27,16 +27,15 @@ namespace LAMMPS_NS {
class PairDPDTstat : public PairDPD { class PairDPDTstat : public PairDPD {
public: public:
PairDPDTstat(class LAMMPS *); PairDPDTstat(class LAMMPS *);
~PairDPDTstat() {} void compute(int, int) override;
void compute(int, int); void settings(int, char **) override;
void settings(int, char **); void coeff(int, char **) override;
void coeff(int, char **); void write_restart(FILE *) override;
void write_restart(FILE *); void read_restart(FILE *) override;
void read_restart(FILE *); void write_restart_settings(FILE *) override;
void write_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void write_data(FILE *) override;
void write_data(FILE *); void write_data_all(FILE *) override;
void write_data_all(FILE *);
protected: protected:
double t_start, t_stop; double t_start, t_stop;

22
src/DPD-MESO/pair_edpd.h
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@ -27,17 +27,17 @@ namespace LAMMPS_NS {
class PairEDPD : public Pair { class PairEDPD : public Pair {
public: public:
PairEDPD(class LAMMPS *); PairEDPD(class LAMMPS *);
virtual ~PairEDPD(); ~PairEDPD() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
virtual void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
virtual void write_restart(FILE *); void write_restart(FILE *) override;
virtual void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double cut_global; double cut_global;

24
src/DPD-MESO/pair_mdpd.h
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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairMDPD : public Pair { class PairMDPD : public Pair {
public: public:
PairMDPD(class LAMMPS *); PairMDPD(class LAMMPS *);
virtual ~PairMDPD(); ~PairMDPD() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
virtual void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
virtual void write_restart(FILE *); void write_restart(FILE *) override;
virtual void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
virtual void write_data(FILE *); void write_data(FILE *) override;
virtual void write_data_all(FILE *); void write_data_all(FILE *) override;
protected: protected:
double cut_global, temperature; double cut_global, temperature;

18
src/DPD-MESO/pair_mdpd_rhosum.h
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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class PairMDPDRhoSum : public Pair { class PairMDPDRhoSum : public Pair {
public: public:
PairMDPDRhoSum(class LAMMPS *); PairMDPDRhoSum(class LAMMPS *);
virtual ~PairMDPDRhoSum(); ~PairMDPDRhoSum() override;
void init_style(); void init_style() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual double init_one(int, int); double init_one(int, int) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
int pack_forward_comm(int, int *, double *, int, int *); int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *); void unpack_forward_comm(int, int, double *) override;
protected: protected:
double **cut; double **cut;

22
src/DPD-MESO/pair_tdpd.h
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@ -27,17 +27,17 @@ namespace LAMMPS_NS {
class PairTDPD : public Pair { class PairTDPD : public Pair {
public: public:
PairTDPD(class LAMMPS *); PairTDPD(class LAMMPS *);
virtual ~PairTDPD(); ~PairTDPD() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
virtual void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
virtual void write_restart(FILE *); void write_restart(FILE *) override;
virtual void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double cut_global, temperature; double cut_global, temperature;

22
src/DPD-REACT/pair_dpd_fdt.h
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@ -27,17 +27,17 @@ namespace LAMMPS_NS {
class PairDPDfdt : public Pair { class PairDPDfdt : public Pair {
public: public:
PairDPDfdt(class LAMMPS *); PairDPDfdt(class LAMMPS *);
virtual ~PairDPDfdt(); ~PairDPDfdt() override;
void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
virtual void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
double **cut; double **cut;
double **a0; double **a0;

26
src/DPD-REACT/pair_dpd_fdt_energy.h
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@ -27,19 +27,19 @@ namespace LAMMPS_NS {
class PairDPDfdtEnergy : public Pair { class PairDPDfdtEnergy : public Pair {
public: public:
PairDPDfdtEnergy(class LAMMPS *); PairDPDfdtEnergy(class LAMMPS *);
virtual ~PairDPDfdtEnergy(); ~PairDPDfdtEnergy() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
virtual void coeff(int, char **); void coeff(int, char **) override;
virtual void init_style(); void init_style() override;
virtual double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
int pack_reverse_comm(int, int, double *); int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *); void unpack_reverse_comm(int, int *, double *) override;
double **cut; double **cut;
double **a0; double **a0;

20
src/DPD-REACT/pair_exp6_rx.h
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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class PairExp6rx : public Pair { class PairExp6rx : public Pair {
public: public:
PairExp6rx(class LAMMPS *); PairExp6rx(class LAMMPS *);
virtual ~PairExp6rx(); ~PairExp6rx() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
virtual void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
struct Param { struct Param {
double epsilon, rm, alpha; double epsilon, rm, alpha;
@ -62,7 +62,7 @@ class PairExp6rx : public Pair {
int nspecies; int nspecies;
virtual void read_file(char *); virtual void read_file(char *);
void read_file2(char *); void read_file2(char *);
void setup(); void setup() override;
int isite1, isite2; int isite1, isite2;
char *site1, *site2; char *site1, *site2;

26
src/DPD-REACT/pair_multi_lucy.h
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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class PairMultiLucy : public Pair { class PairMultiLucy : public Pair {
public: public:
PairMultiLucy(class LAMMPS *); PairMultiLucy(class LAMMPS *);
virtual ~PairMultiLucy(); ~PairMultiLucy() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
int pack_forward_comm(int, int *, double *, int, int *); int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *); void unpack_forward_comm(int, int, double *) override;
int pack_reverse_comm(int, int, double *); int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *); void unpack_reverse_comm(int, int *, double *) override;
void computeLocalDensity(); void computeLocalDensity();
double rho_0; double rho_0;

26
src/DPD-REACT/pair_multi_lucy_rx.h
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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class PairMultiLucyRX : public Pair { class PairMultiLucyRX : public Pair {
public: public:
PairMultiLucyRX(class LAMMPS *); PairMultiLucyRX(class LAMMPS *);
virtual ~PairMultiLucyRX(); ~PairMultiLucyRX() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
virtual int pack_forward_comm(int, int *, double *, int, int *); int pack_forward_comm(int, int *, double *, int, int *) override;
virtual void unpack_forward_comm(int, int, double *); void unpack_forward_comm(int, int, double *) override;
virtual int pack_reverse_comm(int, int, double *); int pack_reverse_comm(int, int, double *) override;
virtual void unpack_reverse_comm(int, int *, double *); void unpack_reverse_comm(int, int *, double *) override;
void computeLocalDensity(); void computeLocalDensity();
double rho_0; double rho_0;

10
src/DPD-REACT/pair_table_rx.h
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class PairTableRX : public PairTable { class PairTableRX : public PairTable {
public: public:
PairTableRX(class LAMMPS *); PairTableRX(class LAMMPS *);
virtual ~PairTableRX(); ~PairTableRX() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
int nspecies; int nspecies;

12
src/DPD-SMOOTH/pair_sdpd_taitwater_isothermal.h
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@ -31,12 +31,12 @@ namespace LAMMPS_NS {
class PairSDPDTaitwaterIsothermal : public Pair { class PairSDPDTaitwaterIsothermal : public Pair {
public: public:
PairSDPDTaitwaterIsothermal(class LAMMPS *); PairSDPDTaitwaterIsothermal(class LAMMPS *);
virtual ~PairSDPDTaitwaterIsothermal(); ~PairSDPDTaitwaterIsothermal() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual double init_one(int, int); double init_one(int, int) override;
virtual void init_style(); void init_style() override;
protected: protected:
double viscosity, temperature; double viscosity, temperature;

24
src/DRUDE/pair_coul_tt.h
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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairCoulTT : public Pair { class PairCoulTT : public Pair {
public: public:
PairCoulTT(class LAMMPS *); PairCoulTT(class LAMMPS *);
virtual ~PairCoulTT(); ~PairCoulTT() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
int n_global; int n_global;

26
src/DRUDE/pair_lj_cut_thole_long.h
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@ -28,19 +28,19 @@ class PairLJCutTholeLong : public Pair {
public: public:
PairLJCutTholeLong(class LAMMPS *); PairLJCutTholeLong(class LAMMPS *);
virtual ~PairLJCutTholeLong(); ~PairLJCutTholeLong() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual void init_style(); void init_style() override;
virtual double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
virtual void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_lj_global; double cut_lj_global;

24
src/DRUDE/pair_thole.h
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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairThole : public Pair { class PairThole : public Pair {
public: public:
PairThole(class LAMMPS *); PairThole(class LAMMPS *);
virtual ~PairThole(); ~PairThole() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double thole_global; double thole_global;

28
src/EFF/pair_eff_cut.h
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@ -27,22 +27,22 @@ namespace LAMMPS_NS {
class PairEffCut : public Pair { class PairEffCut : public Pair {
public: public:
PairEffCut(class LAMMPS *); PairEffCut(class LAMMPS *);
virtual ~PairEffCut(); ~PairEffCut() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
void min_pointers(double **, double **); void min_pointers(double **, double **);
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void min_xf_pointers(int, double **, double **); void min_xf_pointers(int, double **, double **) override;
void min_xf_get(int); void min_xf_get(int) override;
void min_x_set(int); void min_x_set(int) override;
double memory_usage(); double memory_usage() override;
private: private:
int limit_eradius_flag, pressure_with_evirials_flag; int limit_eradius_flag, pressure_with_evirials_flag;

20
src/EXTRA-PAIR/pair_beck.h
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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class PairBeck : public Pair { class PairBeck : public Pair {
public: public:
PairBeck(class LAMMPS *); PairBeck(class LAMMPS *);
virtual ~PairBeck(); ~PairBeck() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double cut_global; double cut_global;

26
src/EXTRA-PAIR/pair_born_coul_dsf.h
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@ -27,19 +27,19 @@ namespace LAMMPS_NS {
class PairBornCoulDSF : public Pair { class PairBornCoulDSF : public Pair {
public: public:
PairBornCoulDSF(class LAMMPS *); PairBornCoulDSF(class LAMMPS *);
virtual ~PairBornCoulDSF(); ~PairBornCoulDSF() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double cut_lj_global, alpha; double cut_lj_global, alpha;

26
src/EXTRA-PAIR/pair_born_coul_wolf.h
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@ -27,19 +27,19 @@ namespace LAMMPS_NS {
class PairBornCoulWolf : public Pair { class PairBornCoulWolf : public Pair {
public: public:
PairBornCoulWolf(class LAMMPS *); PairBornCoulWolf(class LAMMPS *);
virtual ~PairBornCoulWolf(); ~PairBornCoulWolf() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double cut_lj_global, alf; double cut_lj_global, alf;

22
src/EXTRA-PAIR/pair_buck_mdf.h
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@ -27,17 +27,17 @@ namespace LAMMPS_NS {
class PairBuckMDF : public Pair { class PairBuckMDF : public Pair {
public: public:
PairBuckMDF(class LAMMPS *); PairBuckMDF(class LAMMPS *);
virtual ~PairBuckMDF(); ~PairBuckMDF() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_global, cut_inner_global; double cut_global, cut_inner_global;

26
src/EXTRA-PAIR/pair_cosine_squared.h
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@ -30,20 +30,20 @@ namespace LAMMPS_NS {
class PairCosineSquared : public Pair { class PairCosineSquared : public Pair {
public: public:
PairCosineSquared(class LAMMPS *); PairCosineSquared(class LAMMPS *);
virtual ~PairCosineSquared(); ~PairCosineSquared() override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
// void init_style(); // void init_style();
double init_one(int, int); double init_one(int, int) override;
void modify_params(int, char **); void modify_params(int, char **) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
virtual void compute(int, int); void compute(int, int) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
// void *extract(const char *, int &); // void *extract(const char *, int &);
/* RESPA stuff not implemented... /* RESPA stuff not implemented...

4
src/EXTRA-PAIR/pair_coul_cut_global.h
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@ -27,8 +27,8 @@ namespace LAMMPS_NS {
class PairCoulCutGlobal : public PairCoulCut { class PairCoulCutGlobal : public PairCoulCut {
public: public:
PairCoulCutGlobal(class LAMMPS *lmp) : PairCoulCut(lmp) {} PairCoulCutGlobal(class LAMMPS *lmp) : PairCoulCut(lmp) {}
void coeff(int, char **); void coeff(int, char **) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

22
src/EXTRA-PAIR/pair_coul_diel.h
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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class PairCoulDiel : public Pair { class PairCoulDiel : public Pair {
public: public:
PairCoulDiel(class LAMMPS *); PairCoulDiel(class LAMMPS *);
virtual ~PairCoulDiel(); ~PairCoulDiel() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
virtual void coeff(int, char **); void coeff(int, char **) override;
virtual void init_style(); void init_style() override;
virtual double init_one(int, int); double init_one(int, int) override;
virtual void write_restart(FILE *); void write_restart(FILE *) override;
virtual void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double cut_global; double cut_global;

28
src/EXTRA-PAIR/pair_coul_exclude.h
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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class PairCoulExclude : public Pair { class PairCoulExclude : public Pair {
public: public:
PairCoulExclude(class LAMMPS *); PairCoulExclude(class LAMMPS *);
virtual ~PairCoulExclude(); ~PairCoulExclude() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
virtual void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
virtual void write_data(FILE *); void write_data(FILE *) override;
virtual void write_data_all(FILE *); void write_data_all(FILE *) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
virtual void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_global; double cut_global;

10
src/EXTRA-PAIR/pair_coul_slater_cut.h
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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class PairCoulSlaterCut : public PairCoulCut { class PairCoulSlaterCut : public PairCoulCut {
public: public:
PairCoulSlaterCut(class LAMMPS *); PairCoulSlaterCut(class LAMMPS *);
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double lamda; double lamda;

24
src/EXTRA-PAIR/pair_coul_slater_long.h
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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairCoulSlaterLong : public Pair { class PairCoulSlaterLong : public Pair {
public: public:
PairCoulSlaterLong(class LAMMPS *); PairCoulSlaterLong(class LAMMPS *);
~PairCoulSlaterLong(); ~PairCoulSlaterLong() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual void init_style(); void init_style() override;
virtual double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
virtual void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_coul, cut_coulsq, qdist; double cut_coul, cut_coulsq, qdist;

12
src/EXTRA-PAIR/pair_e3b.h
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class PairE3B : public Pair { class PairE3B : public Pair {
public: public:
PairE3B(class LAMMPS *); PairE3B(class LAMMPS *);
virtual ~PairE3B(); ~PairE3B() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
virtual void coeff(int, char **); void coeff(int, char **) override;
virtual double init_one(int, int); double init_one(int, int) override;
virtual void init_style(); void init_style() override;
protected: protected:
//potential parameters //potential parameters

26
src/EXTRA-PAIR/pair_gauss.h
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@ -27,19 +27,19 @@ namespace LAMMPS_NS {
class PairGauss : public Pair { class PairGauss : public Pair {
public: public:
PairGauss(class LAMMPS *); PairGauss(class LAMMPS *);
virtual ~PairGauss(); ~PairGauss() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *fp); void write_data(FILE *fp) override;
void write_data_all(FILE *fp); void write_data_all(FILE *fp) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_global; double cut_global;

26
src/EXTRA-PAIR/pair_gauss_cut.h
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@ -27,25 +27,25 @@ namespace LAMMPS_NS {
class PairGaussCut : public Pair { class PairGaussCut : public Pair {
public: public:
PairGaussCut(class LAMMPS *); PairGaussCut(class LAMMPS *);
~PairGaussCut(); ~PairGaussCut() override;
virtual void compute(int, int); void compute(int, int) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
virtual void settings(int, char **); void settings(int, char **) override;
virtual void coeff(int, char **); void coeff(int, char **) override;
virtual double init_one(int, int); double init_one(int, int) override;
virtual void write_restart(FILE *); void write_restart(FILE *) override;
virtual void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
virtual void write_data(FILE *fp); void write_data(FILE *fp) override;
virtual void write_data_all(FILE *fp); void write_data_all(FILE *fp) override;
virtual double memory_usage(); double memory_usage() override;
protected: protected:
double cut_global; double cut_global;

26
src/EXTRA-PAIR/pair_harmonic_cut.h
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@ -27,19 +27,19 @@ namespace LAMMPS_NS {
class PairHarmonicCut : public Pair { class PairHarmonicCut : public Pair {
public: public:
PairHarmonicCut(class LAMMPS *); PairHarmonicCut(class LAMMPS *);
virtual ~PairHarmonicCut(); ~PairHarmonicCut() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double **k, **cut; double **k, **cut;

26
src/EXTRA-PAIR/pair_lennard_mdf.h
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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class PairLennardMDF : public Pair { class PairLennardMDF : public Pair {
public: public:
PairLennardMDF(class LAMMPS *); PairLennardMDF(class LAMMPS *);
virtual ~PairLennardMDF(); ~PairLennardMDF() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_global, cut_inner_global; double cut_global, cut_inner_global;

32
src/EXTRA-PAIR/pair_lj96_cut.h
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@ -27,24 +27,24 @@ namespace LAMMPS_NS {
class PairLJ96Cut : public Pair { class PairLJ96Cut : public Pair {
public: public:
PairLJ96Cut(class LAMMPS *); PairLJ96Cut(class LAMMPS *);
virtual ~PairLJ96Cut(); ~PairLJ96Cut() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void compute_inner(); void compute_inner() override;
void compute_middle(); void compute_middle() override;
void compute_outer(int, int); void compute_outer(int, int) override;
protected: protected:
double cut_global; double cut_global;

20
src/EXTRA-PAIR/pair_lj_cubic.h
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@ -27,17 +27,17 @@ namespace LAMMPS_NS {
class PairLJCubic : public Pair { class PairLJCubic : public Pair {
public: public:
PairLJCubic(class LAMMPS *); PairLJCubic(class LAMMPS *);
virtual ~PairLJCubic(); ~PairLJCubic() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double **cut, **cut_inner, **cut_inner_sq; double **cut, **cut_inner, **cut_inner_sq;

12
src/EXTRA-PAIR/pair_lj_cut_coul_debye.h
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class PairLJCutCoulDebye : public PairLJCutCoulCut { class PairLJCutCoulDebye : public PairLJCutCoulCut {
public: public:
PairLJCutCoulDebye(class LAMMPS *); PairLJCutCoulDebye(class LAMMPS *);
virtual ~PairLJCutCoulDebye() {}
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double kappa; double kappa;

24
src/EXTRA-PAIR/pair_lj_cut_coul_dsf.h
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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairLJCutCoulDSF : public Pair { class PairLJCutCoulDSF : public Pair {
public: public:
PairLJCutCoulDSF(class LAMMPS *); PairLJCutCoulDSF(class LAMMPS *);
~PairLJCutCoulDSF(); ~PairLJCutCoulDSF() override;
void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual void init_style(); void init_style() override;
virtual double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_lj_global; double cut_lj_global;

24
src/EXTRA-PAIR/pair_lj_cut_coul_wolf.h
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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairLJCutCoulWolf : public Pair { class PairLJCutCoulWolf : public Pair {
public: public:
PairLJCutCoulWolf(class LAMMPS *); PairLJCutCoulWolf(class LAMMPS *);
virtual ~PairLJCutCoulWolf(); ~PairLJCutCoulWolf() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
protected: protected:
double cut_lj_global; double cut_lj_global;

34
src/EXTRA-PAIR/pair_lj_expand_coul_long.h
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@ -28,24 +28,24 @@ class PairLJExpandCoulLong : public Pair {
public: public:
PairLJExpandCoulLong(class LAMMPS *); PairLJExpandCoulLong(class LAMMPS *);
virtual ~PairLJExpandCoulLong(); ~PairLJExpandCoulLong() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual void init_style(); void init_style() override;
virtual double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void compute_inner(); void compute_inner() override;
void compute_middle(); void compute_middle() override;
virtual void compute_outer(int, int); void compute_outer(int, int) override;
virtual void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_lj_global; double cut_lj_global;

24
src/EXTRA-PAIR/pair_lj_gromacs.h
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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairLJGromacs : public Pair { class PairLJGromacs : public Pair {
public: public:
PairLJGromacs(class LAMMPS *); PairLJGromacs(class LAMMPS *);
virtual ~PairLJGromacs(); ~PairLJGromacs() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double cut_inner_global, cut_global; double cut_inner_global, cut_global;

26
src/EXTRA-PAIR/pair_lj_gromacs_coul_gromacs.h
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@ -27,19 +27,19 @@ namespace LAMMPS_NS {
class PairLJGromacsCoulGromacs : public Pair { class PairLJGromacsCoulGromacs : public Pair {
public: public:
PairLJGromacsCoulGromacs(class LAMMPS *); PairLJGromacsCoulGromacs(class LAMMPS *);
virtual ~PairLJGromacsCoulGromacs(); ~PairLJGromacsCoulGromacs() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
virtual void init_style(); void init_style() override;
virtual double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
virtual void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
virtual double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double cut_lj_inner, cut_lj, cut_coul_inner, cut_coul; double cut_lj_inner, cut_lj, cut_coul_inner, cut_coul;

26
src/EXTRA-PAIR/pair_lj_mdf.h
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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class PairLJMDF : public Pair { class PairLJMDF : public Pair {
public: public:
PairLJMDF(class LAMMPS *); PairLJMDF(class LAMMPS *);
virtual ~PairLJMDF(); ~PairLJMDF() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
protected: protected:
double cut_global, cut_inner_global; double cut_global, cut_inner_global;

24
src/EXTRA-PAIR/pair_lj_relres.h
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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairLJRelRes : public Pair { class PairLJRelRes : public Pair {
public: public:
PairLJRelRes(class LAMMPS *); PairLJRelRes(class LAMMPS *);
virtual ~PairLJRelRes(); ~PairLJRelRes() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double cut_inner_global, cut_global, cutf_inner_global, cutf_global; double cut_inner_global, cut_global, cutf_inner_global, cutf_global;

24
src/EXTRA-PAIR/pair_lj_smooth.h
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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairLJSmooth : public Pair { class PairLJSmooth : public Pair {
public: public:
PairLJSmooth(class LAMMPS *); PairLJSmooth(class LAMMPS *);
virtual ~PairLJSmooth(); ~PairLJSmooth() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
void write_data(FILE *); void write_data(FILE *) override;
void write_data_all(FILE *); void write_data_all(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
protected: protected:
double cut_inner_global, cut_global; double cut_inner_global, cut_global;

22
src/EXTRA-PAIR/pair_lj_smooth_linear.h
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@ -28,17 +28,17 @@ namespace LAMMPS_NS {
class PairLJSmoothLinear : public Pair { class PairLJSmoothLinear : public Pair {
public: public:
PairLJSmoothLinear(class LAMMPS *); PairLJSmoothLinear(class LAMMPS *);
virtual ~PairLJSmoothLinear(); ~PairLJSmoothLinear() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
double single_hessian(int, int, int, int, double, double[3], double, double, double &, double[6]); double single_hessian(int, int, int, int, double, double[3], double, double, double &, double[6]) override;
protected: protected:
double cut_global; double cut_global;

30
src/EXTRA-PAIR/pair_mie_cut.h
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@ -27,22 +27,22 @@ namespace LAMMPS_NS {
class PairMIECut : public Pair { class PairMIECut : public Pair {
public: public:
PairMIECut(class LAMMPS *); PairMIECut(class LAMMPS *);
virtual ~PairMIECut(); ~PairMIECut() override;
virtual void compute(int, int); void compute(int, int) override;
void settings(int, char **); void settings(int, char **) override;
void coeff(int, char **); void coeff(int, char **) override;
void init_style(); void init_style() override;
double init_one(int, int); double init_one(int, int) override;
void write_restart(FILE *); void write_restart(FILE *) override;
void read_restart(FILE *); void read_restart(FILE *) override;
void write_restart_settings(FILE *); void write_restart_settings(FILE *) override;
void read_restart_settings(FILE *); void read_restart_settings(FILE *) override;
double single(int, int, int, int, double, double, double, double &); double single(int, int, int, int, double, double, double, double &) override;
void *extract(const char *, int &); void *extract(const char *, int &) override;
void compute_inner(); void compute_inner() override;
void compute_middle(); void compute_middle() override;
void compute_outer(int, int); void compute_outer(int, int) override;
protected: protected:
double cut_global; double cut_global;

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