Apply override to Pair classes
This commit is contained in:
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
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class PairGayBerne : public Pair {
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public:
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PairGayBerne(LAMMPS *lmp);
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virtual ~PairGayBerne();
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virtual void compute(int, int);
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virtual void settings(int, char **);
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void coeff(int, char **);
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virtual void init_style();
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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void write_data(FILE *);
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void write_data_all(FILE *);
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~PairGayBerne() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_style() override;
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double init_one(int, int) override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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void write_restart_settings(FILE *) override;
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void read_restart_settings(FILE *) override;
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void write_data(FILE *) override;
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void write_data_all(FILE *) override;
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protected:
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enum { SPHERE_SPHERE, SPHERE_ELLIPSE, ELLIPSE_SPHERE, ELLIPSE_ELLIPSE };
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
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class PairLineLJ : public Pair {
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public:
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PairLineLJ(class LAMMPS *);
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virtual ~PairLineLJ();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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virtual void init_style();
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double init_one(int, int);
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~PairLineLJ() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_style() override;
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double init_one(int, int) override;
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protected:
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double cut_global;
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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
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class PairRESquared : public Pair {
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public:
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PairRESquared(LAMMPS *lmp);
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virtual ~PairRESquared();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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virtual void init_style();
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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~PairRESquared() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_style() override;
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double init_one(int, int) override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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void write_restart_settings(FILE *) override;
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void read_restart_settings(FILE *) override;
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protected:
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enum { SPHERE_SPHERE, SPHERE_ELLIPSE, ELLIPSE_SPHERE, ELLIPSE_ELLIPSE };
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
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class PairTriLJ : public Pair {
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public:
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PairTriLJ(class LAMMPS *);
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virtual ~PairTriLJ();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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virtual void init_style();
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double init_one(int, int);
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~PairTriLJ() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_style() override;
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double init_one(int, int) override;
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protected:
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double cut_global;
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
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class PairBodyNparticle : public Pair {
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public:
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PairBodyNparticle(class LAMMPS *);
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~PairBodyNparticle();
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void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void init_style();
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double init_one(int, int);
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~PairBodyNparticle() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_style() override;
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double init_one(int, int) override;
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protected:
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double cut_global;
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
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class PairBodyRoundedPolygon : public Pair {
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public:
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PairBodyRoundedPolygon(class LAMMPS *);
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~PairBodyRoundedPolygon();
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void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void init_style();
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double init_one(int, int);
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~PairBodyRoundedPolygon() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_style() override;
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double init_one(int, int) override;
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struct Contact {
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int ibody, jbody; // body (i.e. atom) indices (not tags)
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
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class PairBodyRoundedPolyhedron : public Pair {
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public:
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PairBodyRoundedPolyhedron(class LAMMPS *);
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~PairBodyRoundedPolyhedron();
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void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void init_style();
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double init_one(int, int);
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~PairBodyRoundedPolyhedron() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_style() override;
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double init_one(int, int) override;
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virtual void kernel_force(double R, int itype, int jtype, double &energy, double &fpair);
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@ -27,19 +27,19 @@ namespace LAMMPS_NS {
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class PairOxdna2Coaxstk : public Pair {
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public:
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PairOxdna2Coaxstk(class LAMMPS *);
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virtual ~PairOxdna2Coaxstk();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void init_list(int, class NeighList *);
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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void write_data(FILE *);
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void write_data_all(FILE *);
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void *extract(const char *, int &);
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~PairOxdna2Coaxstk() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_list(int, class NeighList *) override;
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double init_one(int, int) override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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void write_restart_settings(FILE *) override;
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void read_restart_settings(FILE *) override;
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void write_data(FILE *) override;
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void write_data_all(FILE *) override;
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void *extract(const char *, int &) override;
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protected:
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// coaxial stacking interaction
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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
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class PairOxdna2Dh : public Pair {
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public:
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PairOxdna2Dh(class LAMMPS *);
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virtual ~PairOxdna2Dh();
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~PairOxdna2Dh() override;
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virtual void compute_interaction_sites(double *, double *, double *, double *);
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void init_list(int, class NeighList *);
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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void write_data(FILE *);
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void write_data_all(FILE *);
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void *extract(const char *, int &);
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_list(int, class NeighList *) override;
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double init_one(int, int) override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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void write_restart_settings(FILE *) override;
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void read_restart_settings(FILE *) override;
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void write_data(FILE *) override;
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void write_data_all(FILE *) override;
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void *extract(const char *, int &) override;
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protected:
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double **qeff_dh_pf, **kappa_dh;
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@ -27,8 +27,8 @@ namespace LAMMPS_NS {
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class PairOxdna2Excv : public PairOxdnaExcv {
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public:
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PairOxdna2Excv(class LAMMPS *lmp) : PairOxdnaExcv(lmp) {}
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virtual ~PairOxdna2Excv() {}
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virtual void compute_interaction_sites(double *, double *, double *, double *, double *);
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void compute_interaction_sites(double *, double *, double *, double *, double *) override;
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};
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} // namespace LAMMPS_NS
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@ -28,19 +28,19 @@ namespace LAMMPS_NS {
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class PairOxdnaCoaxstk : public Pair {
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public:
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PairOxdnaCoaxstk(class LAMMPS *);
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virtual ~PairOxdnaCoaxstk();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void init_list(int, class NeighList *);
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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void write_data(FILE *);
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void write_data_all(FILE *);
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void *extract(const char *, int &);
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~PairOxdnaCoaxstk() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_list(int, class NeighList *) override;
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double init_one(int, int) override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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void write_restart_settings(FILE *) override;
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void read_restart_settings(FILE *) override;
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void write_data(FILE *) override;
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void write_data_all(FILE *) override;
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void *extract(const char *, int &) override;
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protected:
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// coaxial stacking interaction
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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
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class PairOxdnaExcv : public Pair {
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public:
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PairOxdnaExcv(class LAMMPS *);
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virtual ~PairOxdnaExcv();
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~PairOxdnaExcv() override;
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virtual void compute_interaction_sites(double *, double *, double *, double *, double *);
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void init_list(int, class NeighList *);
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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void write_data(FILE *);
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void write_data_all(FILE *);
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void *extract(const char *, int &);
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_list(int, class NeighList *) override;
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double init_one(int, int) override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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void write_restart_settings(FILE *) override;
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void read_restart_settings(FILE *) override;
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void write_data(FILE *) override;
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void write_data_all(FILE *) override;
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void *extract(const char *, int &) override;
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protected:
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// s=sugar-phosphate backbone site, b=base site, st=stacking site
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@ -28,19 +28,19 @@ namespace LAMMPS_NS {
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class PairOxdnaHbond : public Pair {
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public:
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PairOxdnaHbond(class LAMMPS *);
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virtual ~PairOxdnaHbond();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void init_list(int, class NeighList *);
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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void write_data(FILE *);
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void write_data_all(FILE *);
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void *extract(const char *, int &);
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~PairOxdnaHbond() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_list(int, class NeighList *) override;
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double init_one(int, int) override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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void write_restart_settings(FILE *) override;
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void read_restart_settings(FILE *) override;
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void write_data(FILE *) override;
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void write_data_all(FILE *) override;
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void *extract(const char *, int &) override;
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protected:
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// h-bonding interaction
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@ -28,20 +28,20 @@ namespace LAMMPS_NS {
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class PairOxdnaStk : public Pair {
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public:
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PairOxdnaStk(class LAMMPS *);
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virtual ~PairOxdnaStk();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void init_style();
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void init_list(int, class NeighList *);
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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void write_data(FILE *);
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void write_data_all(FILE *);
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void *extract(const char *, int &);
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~PairOxdnaStk() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_style() override;
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void init_list(int, class NeighList *) override;
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double init_one(int, int) override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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void write_restart_settings(FILE *) override;
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void read_restart_settings(FILE *) override;
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void write_data(FILE *) override;
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void write_data_all(FILE *) override;
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void *extract(const char *, int &) override;
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protected:
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// stacking interaction
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@ -28,19 +28,19 @@ namespace LAMMPS_NS {
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class PairOxdnaXstk : public Pair {
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public:
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PairOxdnaXstk(class LAMMPS *);
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virtual ~PairOxdnaXstk();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
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void init_list(int, class NeighList *);
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double init_one(int, int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_restart_settings(FILE *);
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void read_restart_settings(FILE *);
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void write_data(FILE *);
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void write_data_all(FILE *);
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void *extract(const char *, int &);
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~PairOxdnaXstk() override;
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void compute(int, int) override;
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void settings(int, char **) override;
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void coeff(int, char **) override;
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void init_list(int, class NeighList *) override;
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double init_one(int, int) override;
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void write_restart(FILE *) override;
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void read_restart(FILE *) override;
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void write_restart_settings(FILE *) override;
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void read_restart_settings(FILE *) override;
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void write_data(FILE *) override;
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void write_data_all(FILE *) override;
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void *extract(const char *, int &) override;
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protected:
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// cross-stacking interaction
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@ -27,8 +27,8 @@ namespace LAMMPS_NS {
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class PairOxrna2Dh : public PairOxdna2Dh {
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public:
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PairOxrna2Dh(class LAMMPS *lmp) : PairOxdna2Dh(lmp) {}
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virtual ~PairOxrna2Dh() {}
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virtual void compute_interaction_sites(double *, double *, double *, double *);
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void compute_interaction_sites(double *, double *, double *, double *) override;
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};
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} // namespace LAMMPS_NS
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@ -27,8 +27,8 @@ namespace LAMMPS_NS {
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class PairOxrna2Excv : public PairOxdnaExcv {
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public:
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PairOxrna2Excv(class LAMMPS *lmp) : PairOxdnaExcv(lmp) {}
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virtual ~PairOxrna2Excv() {}
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virtual void compute_interaction_sites(double *, double *, double *, double *, double *);
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void compute_interaction_sites(double *, double *, double *, double *, double *) override;
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};
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} // namespace LAMMPS_NS
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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
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class PairOxrna2Hbond : public PairOxdnaHbond {
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public:
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PairOxrna2Hbond(class LAMMPS *);
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virtual ~PairOxrna2Hbond() {}
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};
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} // namespace LAMMPS_NS
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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
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class PairOxrna2Stk : public Pair {
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public:
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PairOxrna2Stk(class LAMMPS *);
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virtual ~PairOxrna2Stk();
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virtual void compute(int, int);
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void settings(int, char **);
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void coeff(int, char **);
|
||||
void init_style();
|
||||
void init_list(int, class NeighList *);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
void *extract(const char *, int &);
|
||||
~PairOxrna2Stk() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
void init_list(int, class NeighList *) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
// stacking interaction
|
||||
|
||||
@ -27,19 +27,19 @@ namespace LAMMPS_NS {
|
||||
class PairOxrna2Xstk : public Pair {
|
||||
public:
|
||||
PairOxrna2Xstk(class LAMMPS *);
|
||||
virtual ~PairOxrna2Xstk();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_list(int, class NeighList *);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
void *extract(const char *, int &);
|
||||
~PairOxrna2Xstk() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_list(int, class NeighList *) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
// cross-stacking interaction
|
||||
|
||||
@ -31,20 +31,20 @@ namespace LAMMPS_NS {
|
||||
class PairLJSDK : public Pair {
|
||||
public:
|
||||
PairLJSDK(LAMMPS *);
|
||||
virtual ~PairLJSDK();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
virtual double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
void *extract(const char *, int &);
|
||||
virtual double memory_usage();
|
||||
~PairLJSDK() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
double memory_usage() override;
|
||||
|
||||
protected:
|
||||
int **lj_type; // type of lennard jones potential
|
||||
|
||||
@ -31,21 +31,21 @@ namespace LAMMPS_NS {
|
||||
class PairLJSDKCoulLong : public Pair {
|
||||
public:
|
||||
PairLJSDKCoulLong(class LAMMPS *);
|
||||
virtual ~PairLJSDKCoulLong();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
virtual void *extract(const char *, int &);
|
||||
virtual double memory_usage();
|
||||
~PairLJSDKCoulLong() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
double memory_usage() override;
|
||||
|
||||
protected:
|
||||
double **cut_lj, **cut_ljsq;
|
||||
|
||||
@ -31,10 +31,9 @@ namespace LAMMPS_NS {
|
||||
class PairLJSDKCoulMSM : public PairLJSDKCoulLong {
|
||||
public:
|
||||
PairLJSDKCoulMSM(class LAMMPS *);
|
||||
virtual ~PairLJSDKCoulMSM(){};
|
||||
virtual void compute(int, int);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
virtual void *extract(const char *, int &);
|
||||
void compute(int, int) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void eval_msm();
|
||||
|
||||
@ -25,24 +25,24 @@ namespace LAMMPS_NS {
|
||||
class PairLJClass2 : public Pair {
|
||||
public:
|
||||
PairLJClass2(class LAMMPS *);
|
||||
virtual ~PairLJClass2();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
virtual double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
void *extract(const char *, int &);
|
||||
~PairLJClass2() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
void compute_inner();
|
||||
void compute_middle();
|
||||
void compute_outer(int, int);
|
||||
void compute_inner() override;
|
||||
void compute_middle() override;
|
||||
void compute_outer(int, int) override;
|
||||
|
||||
protected:
|
||||
double cut_global;
|
||||
|
||||
@ -27,20 +27,20 @@ namespace LAMMPS_NS {
|
||||
class PairLJClass2CoulCut : public Pair {
|
||||
public:
|
||||
PairLJClass2CoulCut(class LAMMPS *);
|
||||
virtual ~PairLJClass2CoulCut();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
virtual void init_style();
|
||||
virtual double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
void *extract(const char *, int &);
|
||||
~PairLJClass2CoulCut() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_lj_global, cut_coul_global;
|
||||
|
||||
@ -27,24 +27,24 @@ namespace LAMMPS_NS {
|
||||
class PairLJClass2CoulLong : public Pair {
|
||||
public:
|
||||
PairLJClass2CoulLong(class LAMMPS *);
|
||||
virtual ~PairLJClass2CoulLong();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
virtual void init_style();
|
||||
virtual double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
~PairLJClass2CoulLong() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
void compute_inner();
|
||||
void compute_middle();
|
||||
void compute_outer(int, int);
|
||||
void *extract(const char *, int &);
|
||||
void compute_inner() override;
|
||||
void compute_middle() override;
|
||||
void compute_outer(int, int) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_lj_global;
|
||||
|
||||
@ -27,16 +27,16 @@ namespace LAMMPS_NS {
|
||||
class PairBrownian : public Pair {
|
||||
public:
|
||||
PairBrownian(class LAMMPS *);
|
||||
virtual ~PairBrownian();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
virtual double init_one(int, int);
|
||||
virtual void init_style();
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
~PairBrownian() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void init_style() override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
|
||||
protected:
|
||||
double cut_inner_global, cut_global;
|
||||
|
||||
@ -27,10 +27,10 @@ namespace LAMMPS_NS {
|
||||
class PairBrownianPoly : public PairBrownian {
|
||||
public:
|
||||
PairBrownianPoly(class LAMMPS *);
|
||||
~PairBrownianPoly() {}
|
||||
void compute(int, int);
|
||||
double init_one(int, int);
|
||||
void init_style();
|
||||
|
||||
void compute(int, int) override;
|
||||
double init_one(int, int) override;
|
||||
void init_style() override;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
||||
class PairColloid : public Pair {
|
||||
public:
|
||||
PairColloid(class LAMMPS *);
|
||||
virtual ~PairColloid();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
~PairColloid() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
enum { SMALL_SMALL, SMALL_LARGE, LARGE_LARGE };
|
||||
|
||||
@ -27,21 +27,21 @@ namespace LAMMPS_NS {
|
||||
class PairLubricate : public Pair {
|
||||
public:
|
||||
PairLubricate(class LAMMPS *);
|
||||
virtual ~PairLubricate();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
virtual void init_style();
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
~PairLubricate() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void init_style() override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
int pre_adapt(char *, int, int, int, int);
|
||||
void adapt(int, int, int, int, int, double);
|
||||
|
||||
int pack_forward_comm(int, int *, double *, int, int *);
|
||||
void unpack_forward_comm(int, int, double *);
|
||||
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||
void unpack_forward_comm(int, int, double *) override;
|
||||
|
||||
protected:
|
||||
double mu, cut_inner_global, cut_global;
|
||||
|
||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
||||
class PairLubricateU : public Pair {
|
||||
public:
|
||||
PairLubricateU(class LAMMPS *);
|
||||
virtual ~PairLubricateU();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
virtual void init_style();
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
int pack_forward_comm(int, int *, double *, int, int *);
|
||||
void unpack_forward_comm(int, int, double *);
|
||||
~PairLubricateU() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void init_style() override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||
void unpack_forward_comm(int, int, double *) override;
|
||||
|
||||
protected:
|
||||
double cut_inner_global, cut_global;
|
||||
|
||||
@ -27,10 +27,10 @@ namespace LAMMPS_NS {
|
||||
class PairLubricateUPoly : public PairLubricateU {
|
||||
public:
|
||||
PairLubricateUPoly(class LAMMPS *);
|
||||
~PairLubricateUPoly() {}
|
||||
void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void init_style();
|
||||
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void init_style() override;
|
||||
|
||||
private:
|
||||
double vol_P;
|
||||
@ -38,9 +38,9 @@ class PairLubricateUPoly : public PairLubricateU {
|
||||
class FixWall *wallfix;
|
||||
|
||||
void iterate(double **, int);
|
||||
void compute_RE(double **);
|
||||
void compute_RU(double **);
|
||||
void compute_Fh(double **);
|
||||
void compute_RE(double **) override;
|
||||
void compute_RU(double **) override;
|
||||
void compute_Fh(double **) override;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -27,9 +27,9 @@ namespace LAMMPS_NS {
|
||||
class PairLubricatePoly : public PairLubricate {
|
||||
public:
|
||||
PairLubricatePoly(class LAMMPS *);
|
||||
~PairLubricatePoly() {}
|
||||
void compute(int, int);
|
||||
void init_style();
|
||||
|
||||
void compute(int, int) override;
|
||||
void init_style() override;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -27,11 +27,11 @@ namespace LAMMPS_NS {
|
||||
class PairYukawaColloid : public PairYukawa {
|
||||
public:
|
||||
PairYukawaColloid(class LAMMPS *);
|
||||
virtual ~PairYukawaColloid() {}
|
||||
virtual void compute(int, int);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
|
||||
void compute(int, int) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -27,7 +27,7 @@ namespace LAMMPS_NS {
|
||||
class PairBornCoulDSFCS : public PairBornCoulDSF {
|
||||
public:
|
||||
PairBornCoulDSFCS(class LAMMPS *);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -27,7 +27,7 @@ namespace LAMMPS_NS {
|
||||
class PairBornCoulLongCS : public PairBornCoulLong {
|
||||
public:
|
||||
PairBornCoulLongCS(class LAMMPS *);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -27,7 +27,7 @@ namespace LAMMPS_NS {
|
||||
class PairBornCoulWolfCS : public PairBornCoulWolf {
|
||||
public:
|
||||
PairBornCoulWolfCS(class LAMMPS *);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -27,7 +27,7 @@ namespace LAMMPS_NS {
|
||||
class PairBuckCoulLongCS : public PairBuckCoulLong {
|
||||
public:
|
||||
PairBuckCoulLongCS(class LAMMPS *);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -27,7 +27,7 @@ namespace LAMMPS_NS {
|
||||
class PairCoulLongCS : public PairCoulLong {
|
||||
public:
|
||||
PairCoulLongCS(class LAMMPS *);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -27,7 +27,7 @@ namespace LAMMPS_NS {
|
||||
class PairCoulWolfCS : public PairCoulWolf {
|
||||
public:
|
||||
PairCoulWolfCS(class LAMMPS *);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -28,10 +28,10 @@ class PairLJClass2CoulLongCS : public PairLJClass2CoulLong {
|
||||
|
||||
public:
|
||||
PairLJClass2CoulLongCS(class LAMMPS *);
|
||||
virtual void compute(int, int);
|
||||
void compute_inner();
|
||||
void compute_middle();
|
||||
void compute_outer(int, int);
|
||||
void compute(int, int) override;
|
||||
void compute_inner() override;
|
||||
void compute_middle() override;
|
||||
void compute_outer(int, int) override;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -28,10 +28,10 @@ class PairLJCutCoulLongCS : public PairLJCutCoulLong {
|
||||
|
||||
public:
|
||||
PairLJCutCoulLongCS(class LAMMPS *);
|
||||
virtual void compute(int, int);
|
||||
void compute_inner();
|
||||
void compute_middle();
|
||||
virtual void compute_outer(int, int);
|
||||
void compute(int, int) override;
|
||||
void compute_inner() override;
|
||||
void compute_middle() override;
|
||||
void compute_outer(int, int) override;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -27,10 +27,10 @@ namespace LAMMPS_NS {
|
||||
class PairCoulCutDielectric : public PairCoulCut {
|
||||
public:
|
||||
PairCoulCutDielectric(class LAMMPS *);
|
||||
virtual ~PairCoulCutDielectric();
|
||||
virtual void compute(int, int);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
void init_style();
|
||||
~PairCoulCutDielectric() override;
|
||||
void compute(int, int) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void init_style() override;
|
||||
|
||||
double **efield;
|
||||
|
||||
|
||||
@ -27,9 +27,9 @@ namespace LAMMPS_NS {
|
||||
class PairCoulLongDielectric : public PairCoulLong {
|
||||
public:
|
||||
PairCoulLongDielectric(class LAMMPS *);
|
||||
~PairCoulLongDielectric();
|
||||
virtual void compute(int, int);
|
||||
virtual void init_style();
|
||||
~PairCoulLongDielectric() override;
|
||||
void compute(int, int) override;
|
||||
void init_style() override;
|
||||
|
||||
double **efield;
|
||||
|
||||
|
||||
@ -27,10 +27,10 @@ namespace LAMMPS_NS {
|
||||
class PairLJCutCoulCutDielectric : public PairLJCutCoulCut {
|
||||
public:
|
||||
PairLJCutCoulCutDielectric(class LAMMPS *);
|
||||
virtual ~PairLJCutCoulCutDielectric();
|
||||
virtual void compute(int, int);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
void init_style();
|
||||
~PairLJCutCoulCutDielectric() override;
|
||||
void compute(int, int) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void init_style() override;
|
||||
|
||||
double **efield;
|
||||
double *epot;
|
||||
|
||||
@ -27,10 +27,10 @@ namespace LAMMPS_NS {
|
||||
class PairLJCutCoulDebyeDielectric : public PairLJCutCoulDebye {
|
||||
public:
|
||||
PairLJCutCoulDebyeDielectric(class LAMMPS *);
|
||||
virtual ~PairLJCutCoulDebyeDielectric();
|
||||
virtual void compute(int, int);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
void init_style();
|
||||
~PairLJCutCoulDebyeDielectric() override;
|
||||
void compute(int, int) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void init_style() override;
|
||||
|
||||
double **efield;
|
||||
double *epot;
|
||||
|
||||
@ -28,10 +28,10 @@ class PairLJCutCoulLongDielectric : public PairLJCutCoulLong {
|
||||
|
||||
public:
|
||||
PairLJCutCoulLongDielectric(class LAMMPS *);
|
||||
virtual ~PairLJCutCoulLongDielectric();
|
||||
virtual void compute(int, int);
|
||||
virtual void init_style();
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
~PairLJCutCoulLongDielectric() override;
|
||||
void compute(int, int) override;
|
||||
void init_style() override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
double **efield;
|
||||
double *epot;
|
||||
|
||||
@ -27,11 +27,11 @@ namespace LAMMPS_NS {
|
||||
class PairLJCutCoulMSMDielectric : public PairLJCutCoulLong {
|
||||
public:
|
||||
PairLJCutCoulMSMDielectric(class LAMMPS *);
|
||||
virtual ~PairLJCutCoulMSMDielectric();
|
||||
virtual void init_style();
|
||||
virtual void compute(int, int);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
virtual void *extract(const char *, int &);
|
||||
~PairLJCutCoulMSMDielectric() override;
|
||||
void init_style() override;
|
||||
void compute(int, int) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
double **efield;
|
||||
|
||||
|
||||
@ -27,10 +27,10 @@ namespace LAMMPS_NS {
|
||||
class PairLJLongCoulLongDielectric : public PairLJLongCoulLong {
|
||||
public:
|
||||
PairLJLongCoulLongDielectric(class LAMMPS *);
|
||||
virtual ~PairLJLongCoulLongDielectric();
|
||||
virtual void compute(int, int);
|
||||
void init_style();
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
~PairLJLongCoulLongDielectric() override;
|
||||
void compute(int, int) override;
|
||||
void init_style() override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
double **efield;
|
||||
double *epot;
|
||||
|
||||
@ -27,17 +27,17 @@ namespace LAMMPS_NS {
|
||||
class PairLJCutDipoleCut : public Pair {
|
||||
public:
|
||||
PairLJCutDipoleCut(class LAMMPS *);
|
||||
virtual ~PairLJCutDipoleCut();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void *extract(const char *, int &);
|
||||
~PairLJCutDipoleCut() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_lj_global, cut_coul_global;
|
||||
|
||||
@ -30,17 +30,17 @@ class PairLJCutDipoleLong : public Pair {
|
||||
double **sigma;
|
||||
|
||||
PairLJCutDipoleLong(class LAMMPS *);
|
||||
~PairLJCutDipoleLong();
|
||||
void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void init_style();
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void *extract(const char *, int &);
|
||||
~PairLJCutDipoleLong() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void init_style() override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_lj_global;
|
||||
|
||||
@ -29,18 +29,18 @@ class PairLJLongDipoleLong : public Pair {
|
||||
double cut_coul;
|
||||
|
||||
PairLJLongDipoleLong(class LAMMPS *);
|
||||
virtual ~PairLJLongDipoleLong();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
~PairLJLongDipoleLong() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void *extract(const char *, int &);
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_lj_global;
|
||||
|
||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
||||
class PairLJSFDipoleSF : public Pair {
|
||||
public:
|
||||
PairLJSFDipoleSF(class LAMMPS *);
|
||||
virtual ~PairLJSFDipoleSF();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
void *extract(const char *, int &);
|
||||
~PairLJSFDipoleSF() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_lj_global, cut_coul_global;
|
||||
|
||||
@ -27,19 +27,19 @@ namespace LAMMPS_NS {
|
||||
class PairDPD : public Pair {
|
||||
public:
|
||||
PairDPD(class LAMMPS *);
|
||||
virtual ~PairDPD();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
virtual void write_restart(FILE *);
|
||||
virtual void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
virtual void write_data(FILE *);
|
||||
virtual void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
~PairDPD() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double cut_global, temperature;
|
||||
|
||||
@ -27,19 +27,19 @@ namespace LAMMPS_NS {
|
||||
class PairDPDExt : public Pair {
|
||||
public:
|
||||
PairDPDExt(class LAMMPS *);
|
||||
virtual ~PairDPDExt();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
virtual void write_restart(FILE *);
|
||||
virtual void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
virtual void write_data(FILE *);
|
||||
virtual void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
~PairDPDExt() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double cut_global, temperature;
|
||||
|
||||
@ -27,16 +27,15 @@ namespace LAMMPS_NS {
|
||||
class PairDPDExtTstat : public PairDPDExt {
|
||||
public:
|
||||
PairDPDExtTstat(class LAMMPS *);
|
||||
~PairDPDExtTstat() {}
|
||||
void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
|
||||
protected:
|
||||
double t_start, t_stop;
|
||||
|
||||
@ -27,16 +27,15 @@ namespace LAMMPS_NS {
|
||||
class PairDPDTstat : public PairDPD {
|
||||
public:
|
||||
PairDPDTstat(class LAMMPS *);
|
||||
~PairDPDTstat() {}
|
||||
void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
|
||||
protected:
|
||||
double t_start, t_stop;
|
||||
|
||||
@ -27,17 +27,17 @@ namespace LAMMPS_NS {
|
||||
class PairEDPD : public Pair {
|
||||
public:
|
||||
PairEDPD(class LAMMPS *);
|
||||
virtual ~PairEDPD();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
virtual void write_restart(FILE *);
|
||||
virtual void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
~PairEDPD() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double cut_global;
|
||||
|
||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
||||
class PairMDPD : public Pair {
|
||||
public:
|
||||
PairMDPD(class LAMMPS *);
|
||||
virtual ~PairMDPD();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
virtual void write_restart(FILE *);
|
||||
virtual void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
virtual void write_data(FILE *);
|
||||
virtual void write_data_all(FILE *);
|
||||
~PairMDPD() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
|
||||
protected:
|
||||
double cut_global, temperature;
|
||||
|
||||
@ -27,15 +27,15 @@ namespace LAMMPS_NS {
|
||||
class PairMDPDRhoSum : public Pair {
|
||||
public:
|
||||
PairMDPDRhoSum(class LAMMPS *);
|
||||
virtual ~PairMDPDRhoSum();
|
||||
void init_style();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
virtual double init_one(int, int);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
int pack_forward_comm(int, int *, double *, int, int *);
|
||||
void unpack_forward_comm(int, int, double *);
|
||||
~PairMDPDRhoSum() override;
|
||||
void init_style() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||
void unpack_forward_comm(int, int, double *) override;
|
||||
|
||||
protected:
|
||||
double **cut;
|
||||
|
||||
@ -27,17 +27,17 @@ namespace LAMMPS_NS {
|
||||
class PairTDPD : public Pair {
|
||||
public:
|
||||
PairTDPD(class LAMMPS *);
|
||||
virtual ~PairTDPD();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
virtual void write_restart(FILE *);
|
||||
virtual void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
~PairTDPD() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double cut_global, temperature;
|
||||
|
||||
@ -27,17 +27,17 @@ namespace LAMMPS_NS {
|
||||
class PairDPDfdt : public Pair {
|
||||
public:
|
||||
PairDPDfdt(class LAMMPS *);
|
||||
virtual ~PairDPDfdt();
|
||||
void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
~PairDPDfdt() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
double **cut;
|
||||
double **a0;
|
||||
|
||||
@ -27,19 +27,19 @@ namespace LAMMPS_NS {
|
||||
class PairDPDfdtEnergy : public Pair {
|
||||
public:
|
||||
PairDPDfdtEnergy(class LAMMPS *);
|
||||
virtual ~PairDPDfdtEnergy();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
virtual void init_style();
|
||||
virtual double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
int pack_reverse_comm(int, int, double *);
|
||||
void unpack_reverse_comm(int, int *, double *);
|
||||
~PairDPDfdtEnergy() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
int pack_reverse_comm(int, int, double *) override;
|
||||
void unpack_reverse_comm(int, int *, double *) override;
|
||||
|
||||
double **cut;
|
||||
double **a0;
|
||||
|
||||
@ -27,15 +27,15 @@ namespace LAMMPS_NS {
|
||||
class PairExp6rx : public Pair {
|
||||
public:
|
||||
PairExp6rx(class LAMMPS *);
|
||||
virtual ~PairExp6rx();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
~PairExp6rx() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
|
||||
struct Param {
|
||||
double epsilon, rm, alpha;
|
||||
@ -62,7 +62,7 @@ class PairExp6rx : public Pair {
|
||||
int nspecies;
|
||||
virtual void read_file(char *);
|
||||
void read_file2(char *);
|
||||
void setup();
|
||||
void setup() override;
|
||||
|
||||
int isite1, isite2;
|
||||
char *site1, *site2;
|
||||
|
||||
@ -27,20 +27,20 @@ namespace LAMMPS_NS {
|
||||
class PairMultiLucy : public Pair {
|
||||
public:
|
||||
PairMultiLucy(class LAMMPS *);
|
||||
virtual ~PairMultiLucy();
|
||||
~PairMultiLucy() override;
|
||||
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
int pack_forward_comm(int, int *, double *, int, int *);
|
||||
void unpack_forward_comm(int, int, double *);
|
||||
int pack_reverse_comm(int, int, double *);
|
||||
void unpack_reverse_comm(int, int *, double *);
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||
void unpack_forward_comm(int, int, double *) override;
|
||||
int pack_reverse_comm(int, int, double *) override;
|
||||
void unpack_reverse_comm(int, int *, double *) override;
|
||||
void computeLocalDensity();
|
||||
double rho_0;
|
||||
|
||||
|
||||
@ -27,20 +27,20 @@ namespace LAMMPS_NS {
|
||||
class PairMultiLucyRX : public Pair {
|
||||
public:
|
||||
PairMultiLucyRX(class LAMMPS *);
|
||||
virtual ~PairMultiLucyRX();
|
||||
~PairMultiLucyRX() override;
|
||||
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
virtual int pack_forward_comm(int, int *, double *, int, int *);
|
||||
virtual void unpack_forward_comm(int, int, double *);
|
||||
virtual int pack_reverse_comm(int, int, double *);
|
||||
virtual void unpack_reverse_comm(int, int *, double *);
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
int pack_forward_comm(int, int *, double *, int, int *) override;
|
||||
void unpack_forward_comm(int, int, double *) override;
|
||||
int pack_reverse_comm(int, int, double *) override;
|
||||
void unpack_reverse_comm(int, int *, double *) override;
|
||||
void computeLocalDensity();
|
||||
double rho_0;
|
||||
|
||||
|
||||
@ -27,12 +27,12 @@ namespace LAMMPS_NS {
|
||||
class PairTableRX : public PairTable {
|
||||
public:
|
||||
PairTableRX(class LAMMPS *);
|
||||
virtual ~PairTableRX();
|
||||
~PairTableRX() override;
|
||||
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
int nspecies;
|
||||
|
||||
@ -31,12 +31,12 @@ namespace LAMMPS_NS {
|
||||
class PairSDPDTaitwaterIsothermal : public Pair {
|
||||
public:
|
||||
PairSDPDTaitwaterIsothermal(class LAMMPS *);
|
||||
virtual ~PairSDPDTaitwaterIsothermal();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
virtual double init_one(int, int);
|
||||
virtual void init_style();
|
||||
~PairSDPDTaitwaterIsothermal() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void init_style() override;
|
||||
|
||||
protected:
|
||||
double viscosity, temperature;
|
||||
|
||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
||||
class PairCoulTT : public Pair {
|
||||
public:
|
||||
PairCoulTT(class LAMMPS *);
|
||||
virtual ~PairCoulTT();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
void *extract(const char *, int &);
|
||||
~PairCoulTT() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
int n_global;
|
||||
|
||||
@ -28,19 +28,19 @@ class PairLJCutTholeLong : public Pair {
|
||||
|
||||
public:
|
||||
PairLJCutTholeLong(class LAMMPS *);
|
||||
virtual ~PairLJCutTholeLong();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
virtual void init_style();
|
||||
virtual double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
virtual void *extract(const char *, int &);
|
||||
~PairLJCutTholeLong() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_lj_global;
|
||||
|
||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
||||
class PairThole : public Pair {
|
||||
public:
|
||||
PairThole(class LAMMPS *);
|
||||
virtual ~PairThole();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
void *extract(const char *, int &);
|
||||
~PairThole() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double thole_global;
|
||||
|
||||
@ -27,22 +27,22 @@ namespace LAMMPS_NS {
|
||||
class PairEffCut : public Pair {
|
||||
public:
|
||||
PairEffCut(class LAMMPS *);
|
||||
virtual ~PairEffCut();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
~PairEffCut() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
void min_pointers(double **, double **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
|
||||
void min_xf_pointers(int, double **, double **);
|
||||
void min_xf_get(int);
|
||||
void min_x_set(int);
|
||||
double memory_usage();
|
||||
void min_xf_pointers(int, double **, double **) override;
|
||||
void min_xf_get(int) override;
|
||||
void min_x_set(int) override;
|
||||
double memory_usage() override;
|
||||
|
||||
private:
|
||||
int limit_eradius_flag, pressure_with_evirials_flag;
|
||||
|
||||
@ -27,16 +27,16 @@ namespace LAMMPS_NS {
|
||||
class PairBeck : public Pair {
|
||||
public:
|
||||
PairBeck(class LAMMPS *);
|
||||
virtual ~PairBeck();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
~PairBeck() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double cut_global;
|
||||
|
||||
@ -27,19 +27,19 @@ namespace LAMMPS_NS {
|
||||
class PairBornCoulDSF : public Pair {
|
||||
public:
|
||||
PairBornCoulDSF(class LAMMPS *);
|
||||
virtual ~PairBornCoulDSF();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
~PairBornCoulDSF() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double cut_lj_global, alpha;
|
||||
|
||||
@ -27,19 +27,19 @@ namespace LAMMPS_NS {
|
||||
class PairBornCoulWolf : public Pair {
|
||||
public:
|
||||
PairBornCoulWolf(class LAMMPS *);
|
||||
virtual ~PairBornCoulWolf();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
~PairBornCoulWolf() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double cut_lj_global, alf;
|
||||
|
||||
@ -27,17 +27,17 @@ namespace LAMMPS_NS {
|
||||
class PairBuckMDF : public Pair {
|
||||
public:
|
||||
PairBuckMDF(class LAMMPS *);
|
||||
virtual ~PairBuckMDF();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
void *extract(const char *, int &);
|
||||
~PairBuckMDF() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_global, cut_inner_global;
|
||||
|
||||
@ -30,20 +30,20 @@ namespace LAMMPS_NS {
|
||||
class PairCosineSquared : public Pair {
|
||||
public:
|
||||
PairCosineSquared(class LAMMPS *);
|
||||
virtual ~PairCosineSquared();
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
~PairCosineSquared() override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
// void init_style();
|
||||
double init_one(int, int);
|
||||
void modify_params(int, char **);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
virtual void compute(int, int);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
double init_one(int, int) override;
|
||||
void modify_params(int, char **) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
void compute(int, int) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
// void *extract(const char *, int &);
|
||||
|
||||
/* RESPA stuff not implemented...
|
||||
|
||||
@ -27,8 +27,8 @@ namespace LAMMPS_NS {
|
||||
class PairCoulCutGlobal : public PairCoulCut {
|
||||
public:
|
||||
PairCoulCutGlobal(class LAMMPS *lmp) : PairCoulCut(lmp) {}
|
||||
void coeff(int, char **);
|
||||
void *extract(const char *, int &);
|
||||
void coeff(int, char **) override;
|
||||
void *extract(const char *, int &) override;
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -27,20 +27,20 @@ namespace LAMMPS_NS {
|
||||
class PairCoulDiel : public Pair {
|
||||
public:
|
||||
PairCoulDiel(class LAMMPS *);
|
||||
virtual ~PairCoulDiel();
|
||||
~PairCoulDiel() override;
|
||||
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
|
||||
virtual void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
virtual void init_style();
|
||||
virtual double init_one(int, int);
|
||||
virtual void write_restart(FILE *);
|
||||
virtual void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
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:
|
||||
double cut_global;
|
||||
|
||||
@ -27,20 +27,20 @@ namespace LAMMPS_NS {
|
||||
class PairCoulExclude : public Pair {
|
||||
public:
|
||||
PairCoulExclude(class LAMMPS *);
|
||||
virtual ~PairCoulExclude();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
virtual void write_data(FILE *);
|
||||
virtual void write_data_all(FILE *);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
virtual void *extract(const char *, int &);
|
||||
~PairCoulExclude() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_global;
|
||||
|
||||
@ -27,11 +27,11 @@ namespace LAMMPS_NS {
|
||||
class PairCoulSlaterCut : public PairCoulCut {
|
||||
public:
|
||||
PairCoulSlaterCut(class LAMMPS *);
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double lamda;
|
||||
|
||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
||||
class PairCoulSlaterLong : public Pair {
|
||||
public:
|
||||
PairCoulSlaterLong(class LAMMPS *);
|
||||
~PairCoulSlaterLong();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
virtual void init_style();
|
||||
virtual double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
virtual void *extract(const char *, int &);
|
||||
~PairCoulSlaterLong() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_coul, cut_coulsq, qdist;
|
||||
|
||||
@ -27,12 +27,12 @@ namespace LAMMPS_NS {
|
||||
class PairE3B : public Pair {
|
||||
public:
|
||||
PairE3B(class LAMMPS *);
|
||||
virtual ~PairE3B();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
virtual void coeff(int, char **);
|
||||
virtual double init_one(int, int);
|
||||
virtual void init_style();
|
||||
~PairE3B() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void init_style() override;
|
||||
|
||||
protected:
|
||||
//potential parameters
|
||||
|
||||
@ -27,19 +27,19 @@ namespace LAMMPS_NS {
|
||||
class PairGauss : public Pair {
|
||||
public:
|
||||
PairGauss(class LAMMPS *);
|
||||
virtual ~PairGauss();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *fp);
|
||||
void write_data_all(FILE *fp);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
void *extract(const char *, int &);
|
||||
~PairGauss() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *fp) override;
|
||||
void write_data_all(FILE *fp) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_global;
|
||||
|
||||
@ -27,25 +27,25 @@ namespace LAMMPS_NS {
|
||||
class PairGaussCut : public Pair {
|
||||
public:
|
||||
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 **);
|
||||
virtual void coeff(int, char **);
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
|
||||
virtual double init_one(int, int);
|
||||
double init_one(int, int) override;
|
||||
|
||||
virtual void write_restart(FILE *);
|
||||
virtual void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
virtual void write_data(FILE *fp);
|
||||
virtual void write_data_all(FILE *fp);
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *fp) override;
|
||||
void write_data_all(FILE *fp) override;
|
||||
|
||||
virtual double memory_usage();
|
||||
double memory_usage() override;
|
||||
|
||||
protected:
|
||||
double cut_global;
|
||||
|
||||
@ -27,19 +27,19 @@ namespace LAMMPS_NS {
|
||||
class PairHarmonicCut : public Pair {
|
||||
public:
|
||||
PairHarmonicCut(class LAMMPS *);
|
||||
virtual ~PairHarmonicCut();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
void *extract(const char *, int &);
|
||||
~PairHarmonicCut() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double **k, **cut;
|
||||
|
||||
@ -27,20 +27,20 @@ namespace LAMMPS_NS {
|
||||
class PairLennardMDF : public Pair {
|
||||
public:
|
||||
PairLennardMDF(class LAMMPS *);
|
||||
virtual ~PairLennardMDF();
|
||||
~PairLennardMDF() override;
|
||||
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
void *extract(const char *, int &);
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_global, cut_inner_global;
|
||||
|
||||
@ -27,24 +27,24 @@ namespace LAMMPS_NS {
|
||||
class PairLJ96Cut : public Pair {
|
||||
public:
|
||||
PairLJ96Cut(class LAMMPS *);
|
||||
virtual ~PairLJ96Cut();
|
||||
~PairLJ96Cut() override;
|
||||
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
void compute_inner();
|
||||
void compute_middle();
|
||||
void compute_outer(int, int);
|
||||
void compute_inner() override;
|
||||
void compute_middle() override;
|
||||
void compute_outer(int, int) override;
|
||||
|
||||
protected:
|
||||
double cut_global;
|
||||
|
||||
@ -27,17 +27,17 @@ namespace LAMMPS_NS {
|
||||
class PairLJCubic : public Pair {
|
||||
public:
|
||||
PairLJCubic(class LAMMPS *);
|
||||
virtual ~PairLJCubic();
|
||||
~PairLJCubic() override;
|
||||
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double **cut, **cut_inner, **cut_inner_sq;
|
||||
|
||||
@ -27,12 +27,12 @@ namespace LAMMPS_NS {
|
||||
class PairLJCutCoulDebye : public PairLJCutCoulCut {
|
||||
public:
|
||||
PairLJCutCoulDebye(class LAMMPS *);
|
||||
virtual ~PairLJCutCoulDebye() {}
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double kappa;
|
||||
|
||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
||||
class PairLJCutCoulDSF : public Pair {
|
||||
public:
|
||||
PairLJCutCoulDSF(class LAMMPS *);
|
||||
~PairLJCutCoulDSF();
|
||||
void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
virtual void init_style();
|
||||
virtual double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
void *extract(const char *, int &);
|
||||
~PairLJCutCoulDSF() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_lj_global;
|
||||
|
||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
||||
class PairLJCutCoulWolf : public Pair {
|
||||
public:
|
||||
PairLJCutCoulWolf(class LAMMPS *);
|
||||
virtual ~PairLJCutCoulWolf();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
~PairLJCutCoulWolf() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
|
||||
protected:
|
||||
double cut_lj_global;
|
||||
|
||||
@ -28,24 +28,24 @@ class PairLJExpandCoulLong : public Pair {
|
||||
|
||||
public:
|
||||
PairLJExpandCoulLong(class LAMMPS *);
|
||||
virtual ~PairLJExpandCoulLong();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
virtual void init_style();
|
||||
virtual double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
~PairLJExpandCoulLong() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
void compute_inner();
|
||||
void compute_middle();
|
||||
virtual void compute_outer(int, int);
|
||||
virtual void *extract(const char *, int &);
|
||||
void compute_inner() override;
|
||||
void compute_middle() override;
|
||||
void compute_outer(int, int) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_lj_global;
|
||||
|
||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
||||
class PairLJGromacs : public Pair {
|
||||
public:
|
||||
PairLJGromacs(class LAMMPS *);
|
||||
virtual ~PairLJGromacs();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
virtual double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
~PairLJGromacs() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double cut_inner_global, cut_global;
|
||||
|
||||
@ -27,19 +27,19 @@ namespace LAMMPS_NS {
|
||||
class PairLJGromacsCoulGromacs : public Pair {
|
||||
public:
|
||||
PairLJGromacsCoulGromacs(class LAMMPS *);
|
||||
virtual ~PairLJGromacsCoulGromacs();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
virtual void init_style();
|
||||
virtual double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
virtual void write_restart_settings(FILE *);
|
||||
virtual void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
virtual double single(int, int, int, int, double, double, double, double &);
|
||||
~PairLJGromacsCoulGromacs() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double cut_lj_inner, cut_lj, cut_coul_inner, cut_coul;
|
||||
|
||||
@ -27,20 +27,20 @@ namespace LAMMPS_NS {
|
||||
class PairLJMDF : public Pair {
|
||||
public:
|
||||
PairLJMDF(class LAMMPS *);
|
||||
virtual ~PairLJMDF();
|
||||
~PairLJMDF() override;
|
||||
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
void *extract(const char *, int &);
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double cut_global, cut_inner_global;
|
||||
|
||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
||||
class PairLJRelRes : public Pair {
|
||||
public:
|
||||
PairLJRelRes(class LAMMPS *);
|
||||
virtual ~PairLJRelRes();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
~PairLJRelRes() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double cut_inner_global, cut_global, cutf_inner_global, cutf_global;
|
||||
|
||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
||||
class PairLJSmooth : public Pair {
|
||||
public:
|
||||
PairLJSmooth(class LAMMPS *);
|
||||
virtual ~PairLJSmooth();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
void write_data(FILE *);
|
||||
void write_data_all(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
~PairLJSmooth() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
void write_data_all(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
|
||||
protected:
|
||||
double cut_inner_global, cut_global;
|
||||
|
||||
@ -28,17 +28,17 @@ namespace LAMMPS_NS {
|
||||
class PairLJSmoothLinear : public Pair {
|
||||
public:
|
||||
PairLJSmoothLinear(class LAMMPS *);
|
||||
virtual ~PairLJSmoothLinear();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
double single_hessian(int, int, int, int, double, double[3], double, double, double &, double[6]);
|
||||
~PairLJSmoothLinear() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
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]) override;
|
||||
|
||||
protected:
|
||||
double cut_global;
|
||||
|
||||
@ -27,22 +27,22 @@ namespace LAMMPS_NS {
|
||||
class PairMIECut : public Pair {
|
||||
public:
|
||||
PairMIECut(class LAMMPS *);
|
||||
virtual ~PairMIECut();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double init_one(int, int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
double single(int, int, int, int, double, double, double, double &);
|
||||
void *extract(const char *, int &);
|
||||
~PairMIECut() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double init_one(int, int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_restart_settings(FILE *) override;
|
||||
void read_restart_settings(FILE *) override;
|
||||
double single(int, int, int, int, double, double, double, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
void compute_inner();
|
||||
void compute_middle();
|
||||
void compute_outer(int, int);
|
||||
void compute_inner() override;
|
||||
void compute_middle() override;
|
||||
void compute_outer(int, int) override;
|
||||
|
||||
protected:
|
||||
double cut_global;
|
||||
|
||||
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Reference in New Issue
Block a user