Apply override to Pair classes

This commit is contained in:
Richard Berger
2022-01-21 16:13:49 -05:00
parent ff3f762499
commit 06beb28d7d
512 changed files with 3316 additions and 3345 deletions

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@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class PairGayBerne : public Pair {
public:
PairGayBerne(LAMMPS *lmp);
virtual ~PairGayBerne();
virtual void compute(int, int);
virtual void settings(int, char **);
void coeff(int, char **);
virtual 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 *);
~PairGayBerne() 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:
enum { SPHERE_SPHERE, SPHERE_ELLIPSE, ELLIPSE_SPHERE, ELLIPSE_ELLIPSE };

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

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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class PairRESquared : public Pair {
public:
PairRESquared(LAMMPS *lmp);
virtual ~PairRESquared();
virtual void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
virtual 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 *);
~PairRESquared() 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;
protected:
enum { SPHERE_SPHERE, SPHERE_ELLIPSE, ELLIPSE_SPHERE, ELLIPSE_ELLIPSE };

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

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

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

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class PairBodyRoundedPolyhedron : public Pair {
public:
PairBodyRoundedPolyhedron(class LAMMPS *);
~PairBodyRoundedPolyhedron();
void compute(int, int);
void settings(int, char **);
void coeff(int, char **);
void init_style();
double init_one(int, int);
~PairBodyRoundedPolyhedron() 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;
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 {
class PairOxdna2Coaxstk : public Pair {
public:
PairOxdna2Coaxstk(class LAMMPS *);
virtual ~PairOxdna2Coaxstk();
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 &);
~PairOxdna2Coaxstk() 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:
// coaxial stacking interaction

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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class PairOxdna2Dh : public Pair {
public:
PairOxdna2Dh(class LAMMPS *);
virtual ~PairOxdna2Dh();
~PairOxdna2Dh() override;
virtual void compute_interaction_sites(double *, double *, double *, double *);
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 &);
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:
double **qeff_dh_pf, **kappa_dh;

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

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@ -28,19 +28,19 @@ namespace LAMMPS_NS {
class PairOxdnaCoaxstk : public Pair {
public:
PairOxdnaCoaxstk(class LAMMPS *);
virtual ~PairOxdnaCoaxstk();
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 &);
~PairOxdnaCoaxstk() 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:
// coaxial stacking interaction

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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class PairOxdnaExcv : public Pair {
public:
PairOxdnaExcv(class LAMMPS *);
virtual ~PairOxdnaExcv();
~PairOxdnaExcv() override;
virtual void compute_interaction_sites(double *, double *, double *, double *, double *);
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 &);
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:
// s=sugar-phosphate backbone site, b=base site, st=stacking site

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@ -28,19 +28,19 @@ namespace LAMMPS_NS {
class PairOxdnaHbond : public Pair {
public:
PairOxdnaHbond(class LAMMPS *);
virtual ~PairOxdnaHbond();
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 &);
~PairOxdnaHbond() 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:
// h-bonding interaction

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@ -28,20 +28,20 @@ namespace LAMMPS_NS {
class PairOxdnaStk : public Pair {
public:
PairOxdnaStk(class LAMMPS *);
virtual ~PairOxdnaStk();
virtual void compute(int, int);
void settings(int, char **);
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 &);
~PairOxdnaStk() 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

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@ -28,19 +28,19 @@ namespace LAMMPS_NS {
class PairOxdnaXstk : public Pair {
public:
PairOxdnaXstk(class LAMMPS *);
virtual ~PairOxdnaXstk();
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 &);
~PairOxdnaXstk() 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

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

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

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class PairOxrna2Hbond : public PairOxdnaHbond {
public:
PairOxrna2Hbond(class LAMMPS *);
virtual ~PairOxrna2Hbond() {}
};
} // namespace LAMMPS_NS

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@ -27,20 +27,20 @@ namespace LAMMPS_NS {
class PairOxrna2Stk : public Pair {
public:
PairOxrna2Stk(class LAMMPS *);
virtual ~PairOxrna2Stk();
virtual void compute(int, int);
void settings(int, char **);
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

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@ -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

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@ -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

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@ -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;

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@ -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();

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@ -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;

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@ -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;

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@ -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;

View File

@ -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;

View File

@ -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

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@ -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 };

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@ -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;

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@ -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;

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@ -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

View File

@ -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

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@ -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

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@ -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

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@ -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

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@ -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

View File

@ -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

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@ -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

View File

@ -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

View File

@ -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

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@ -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

View File

@ -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;

View File

@ -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;

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@ -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;

View File

@ -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;

View File

@ -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;

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@ -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;

View File

@ -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;

View File

@ -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;

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@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

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@ -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;

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@ -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;

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@ -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;

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@ -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;

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@ -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;

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@ -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;

View File

@ -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;

View File

@ -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;

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@ -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;

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@ -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;

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@ -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;

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@ -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;

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@ -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;

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@ -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;

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@ -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;

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@ -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;

View File

@ -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;

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@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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...

View File

@ -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

View File

@ -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;

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@ -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;

View File

@ -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;

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@ -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;

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@ -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

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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;

View File

@ -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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