Apply override to Bond classes
This commit is contained in:
@ -27,8 +27,7 @@ namespace LAMMPS_NS {
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class BondOxdna2Fene : public BondOxdnaFene {
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public:
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BondOxdna2Fene(class LAMMPS *lmp) : BondOxdnaFene(lmp) {}
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virtual ~BondOxdna2Fene() {}
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virtual void compute_interaction_sites(double *, double *, double *, double *) const;
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void compute_interaction_sites(double *, double *, double *, double *) const override;
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};
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} // namespace LAMMPS_NS
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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
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class BondOxdnaFene : public Bond {
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public:
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BondOxdnaFene(class LAMMPS *lmp) : Bond(lmp) {}
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virtual ~BondOxdnaFene();
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~BondOxdnaFene() override;
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virtual void compute_interaction_sites(double *, double *, double *, double *) const;
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virtual void compute(int, int);
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void coeff(int, char **);
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void init_style();
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double equilibrium_distance(int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_data(FILE *);
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double single(int, double, int, int, double &);
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void compute(int, int) override;
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void coeff(int, char **) override;
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void init_style() override;
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double equilibrium_distance(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_data(FILE *) override;
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double single(int, double, int, int, double &) override;
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protected:
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double *k, *Delta, *r0; // FENE
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@ -27,9 +27,8 @@ namespace LAMMPS_NS {
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class BondOxrna2Fene : public BondOxdnaFene {
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public:
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BondOxrna2Fene(class LAMMPS *lmp) : BondOxdnaFene(lmp) {}
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virtual ~BondOxrna2Fene() {}
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virtual void compute_interaction_sites(double *, double *, double *, double *) const;
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void compute_interaction_sites(double *, double *, double *, double *) const override;
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};
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} // namespace LAMMPS_NS
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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
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class BondClass2 : public Bond {
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public:
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BondClass2(class LAMMPS *);
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virtual ~BondClass2();
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virtual void compute(int, int);
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virtual void coeff(int, char **);
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double equilibrium_distance(int);
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void write_restart(FILE *);
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virtual void read_restart(FILE *);
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void write_data(FILE *);
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double single(int, double, int, int, double &);
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virtual void *extract(const char *, int &);
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~BondClass2() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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double equilibrium_distance(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_data(FILE *) override;
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double single(int, double, int, int, double &) override;
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void *extract(const char *, int &) override;
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protected:
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double *r0, *k2, *k3, *k4;
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@ -26,22 +26,22 @@ namespace LAMMPS_NS {
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class BondFENENM : public BondFENE {
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public:
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BondFENENM(class LAMMPS *);
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virtual ~BondFENENM();
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virtual void compute(int, int);
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virtual void coeff(int, char **);
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void init_style();
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double equilibrium_distance(int);
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virtual void write_restart(FILE *);
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void read_restart(FILE *);
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void write_data(FILE *);
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double single(int, double, int, int, double &);
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virtual void *extract(const char *, int &);
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~BondFENENM() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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void init_style() override;
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double equilibrium_distance(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_data(FILE *) override;
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double single(int, double, int, int, double &) override;
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void *extract(const char *, int &) override;
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protected:
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double TWO_1_3;
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double *nn, *mm;
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virtual void allocate();
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void allocate() override;
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};
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} // namespace LAMMPS_NS
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
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class BondGaussian : public Bond {
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public:
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BondGaussian(class LAMMPS *);
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virtual ~BondGaussian();
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virtual void compute(int, int);
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virtual void coeff(int, char **);
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double equilibrium_distance(int);
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void write_restart(FILE *);
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virtual void read_restart(FILE *);
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void write_data(FILE *);
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double single(int, double, int, int, double &);
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~BondGaussian() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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double equilibrium_distance(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_data(FILE *) override;
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double single(int, double, int, int, double &) override;
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protected:
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int *nterms;
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
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class BondHarmonicShift : public Bond {
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public:
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BondHarmonicShift(class LAMMPS *);
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virtual ~BondHarmonicShift();
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virtual void compute(int, int);
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void coeff(int, char **);
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double equilibrium_distance(int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_data(FILE *);
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double single(int, double, int, int, double &);
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~BondHarmonicShift() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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double equilibrium_distance(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_data(FILE *) override;
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double single(int, double, int, int, double &) override;
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protected:
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double *k, *r0, *r1;
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
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class BondHarmonicShiftCut : public Bond {
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public:
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BondHarmonicShiftCut(class LAMMPS *);
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virtual ~BondHarmonicShiftCut();
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virtual void compute(int, int);
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void coeff(int, char **);
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double equilibrium_distance(int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_data(FILE *);
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double single(int, double, int, int, double &);
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~BondHarmonicShiftCut() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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double equilibrium_distance(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_data(FILE *) override;
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double single(int, double, int, int, double &) override;
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protected:
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double *k, *r0, *r1;
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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
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class BondNonlinear : public Bond {
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public:
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BondNonlinear(class LAMMPS *);
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virtual ~BondNonlinear();
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virtual void compute(int, int);
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void coeff(int, char **);
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double equilibrium_distance(int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_data(FILE *);
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double single(int, double, int, int, double &);
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virtual void *extract(const char *, int &);
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~BondNonlinear() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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double equilibrium_distance(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_data(FILE *) override;
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double single(int, double, int, int, double &) override;
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void *extract(const char *, int &) override;
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protected:
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double *epsilon, *r0, *lamda;
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@ -33,9 +33,9 @@ namespace LAMMPS_NS {
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class BondFENEIntel : public BondFENE {
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public:
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BondFENEIntel(class LAMMPS *);
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virtual ~BondFENEIntel();
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virtual void compute(int, int);
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virtual void init_style();
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~BondFENEIntel() override;
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void compute(int, int) override;
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void init_style() override;
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protected:
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FixIntel *fix;
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@ -33,9 +33,9 @@ namespace LAMMPS_NS {
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class BondHarmonicIntel : public BondHarmonic {
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public:
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BondHarmonicIntel(class LAMMPS *);
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virtual ~BondHarmonicIntel();
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virtual void compute(int, int);
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virtual void init_style();
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~BondHarmonicIntel() override;
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void compute(int, int) override;
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void init_style() override;
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protected:
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FixIntel *fix;
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@ -40,27 +40,27 @@ template <class flt_t, class acc_t> class IntelBuffers;
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class FixIntel : public Fix {
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public:
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FixIntel(class LAMMPS *, int, char **);
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virtual ~FixIntel();
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virtual int setmask();
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virtual void init();
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virtual void setup(int);
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inline void min_setup(int in) { setup(in); }
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void setup_pre_reverse(int eflag = 0, int vflag = 0);
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~FixIntel() override;
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int setmask() override;
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void init() override;
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void setup(int) override;
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inline void min_setup(int in) override { setup(in); }
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void setup_pre_reverse(int eflag = 0, int vflag = 0) override;
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bool pair_hybrid_check();
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void pair_init_check(const bool cdmessage = false);
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void bond_init_check();
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void kspace_init_check();
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void pre_reverse(int eflag = 0, int vflag = 0);
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inline void min_pre_reverse(int eflag = 0, int vflag = 0) { pre_reverse(eflag, vflag); }
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void pre_reverse(int eflag = 0, int vflag = 0) override;
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inline void min_pre_reverse(int eflag = 0, int vflag = 0) override { pre_reverse(eflag, vflag); }
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void post_run() { _print_pkg_info = 1; }
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void post_run() override { _print_pkg_info = 1; }
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// Get all forces, calculation results from coprocesser
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void sync_coprocessor();
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double memory_usage();
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double memory_usage() override;
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typedef struct {
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double x, y, z;
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@ -40,10 +40,10 @@ class BondClass2Kokkos : public BondClass2 {
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typedef EV_FLOAT value_type;
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BondClass2Kokkos(class LAMMPS *);
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virtual ~BondClass2Kokkos();
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void compute(int, int);
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void coeff(int, char **);
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void read_restart(FILE *);
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~BondClass2Kokkos() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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void read_restart(FILE *) override;
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template<int NEWTON_BOND, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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@ -39,10 +39,10 @@ class BondFENEKokkos : public BondFENE {
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typedef ArrayTypes<DeviceType> AT;
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BondFENEKokkos(class LAMMPS *);
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virtual ~BondFENEKokkos();
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void compute(int, int);
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void coeff(int, char **);
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void read_restart(FILE *);
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~BondFENEKokkos() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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void read_restart(FILE *) override;
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template<int NEWTON_BOND, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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@ -92,7 +92,7 @@ class BondFENEKokkos : public BondFENE {
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typename AT::t_ffloat_1d d_epsilon;
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typename AT::t_ffloat_1d d_sigma;
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void allocate();
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void allocate() override;
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};
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}
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@ -39,10 +39,10 @@ class BondHarmonicKokkos : public BondHarmonic {
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typedef EV_FLOAT value_type;
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BondHarmonicKokkos(class LAMMPS *);
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virtual ~BondHarmonicKokkos();
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void compute(int, int);
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void coeff(int, char **);
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void read_restart(FILE *);
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~BondHarmonicKokkos() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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void read_restart(FILE *) override;
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template<int NEWTON_BOND, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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@ -79,7 +79,7 @@ class BondHarmonicKokkos : public BondHarmonic {
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typename AT::t_ffloat_1d d_k;
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typename AT::t_ffloat_1d d_r0;
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void allocate();
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void allocate() override;
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};
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}
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@ -29,15 +29,15 @@ namespace LAMMPS_NS {
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class BondSpecial : public Bond {
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public:
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BondSpecial(class LAMMPS *);
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virtual ~BondSpecial();
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void init_style();
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void compute(int, int);
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void coeff(int, char **);
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double equilibrium_distance(int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_data(FILE *);
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double single(int, double, int, int, double &);
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~BondSpecial() override;
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void init_style() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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double equilibrium_distance(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_data(FILE *) override;
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double single(int, double, int, int, double &) override;
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protected:
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double *factor_lj, *factor_coul;
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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
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class BondFENE : public Bond {
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public:
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BondFENE(class LAMMPS *lmp) : Bond(lmp) {}
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virtual ~BondFENE();
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virtual void compute(int, int);
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virtual void coeff(int, char **);
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void init_style();
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double equilibrium_distance(int);
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virtual void write_restart(FILE *);
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void read_restart(FILE *);
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void write_data(FILE *);
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double single(int, double, int, int, double &);
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virtual void *extract(const char *, int &);
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~BondFENE() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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void init_style() override;
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double equilibrium_distance(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_data(FILE *) override;
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double single(int, double, int, int, double &) override;
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void *extract(const char *, int &) override;
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protected:
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double *k, *r0, *epsilon, *sigma;
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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
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class BondFENEExpand : public Bond {
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public:
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BondFENEExpand(class LAMMPS *lmp) : Bond(lmp) {}
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virtual ~BondFENEExpand();
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virtual void compute(int, int);
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void coeff(int, char **);
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void init_style();
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double equilibrium_distance(int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_data(FILE *);
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double single(int, double, int, int, double &);
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~BondFENEExpand() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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void init_style() override;
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double equilibrium_distance(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_data(FILE *) override;
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double single(int, double, int, int, double &) override;
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protected:
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double *k, *r0, *epsilon, *sigma, *shift;
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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
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class BondGromos : public Bond {
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public:
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BondGromos(class LAMMPS *);
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virtual ~BondGromos();
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virtual void compute(int, int);
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void coeff(int, char **);
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double equilibrium_distance(int);
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void write_restart(FILE *);
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void read_restart(FILE *);
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void write_data(FILE *);
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double single(int, double, int, int, double &);
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virtual void *extract(const char *, int &);
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~BondGromos() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
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double equilibrium_distance(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_data(FILE *) override;
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double single(int, double, int, int, double &) override;
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void *extract(const char *, int &) override;
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protected:
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double *k, *r0;
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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
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class BondHarmonic : public Bond {
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public:
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BondHarmonic(class LAMMPS *);
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virtual ~BondHarmonic();
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virtual void compute(int, int);
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virtual void coeff(int, char **);
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double equilibrium_distance(int);
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void write_restart(FILE *);
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virtual void read_restart(FILE *);
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void write_data(FILE *);
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double single(int, double, int, int, double &);
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virtual void *extract(const char *, int &);
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~BondHarmonic() override;
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void compute(int, int) override;
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void coeff(int, char **) override;
|
||||
double equilibrium_distance(int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
double single(int, double, int, int, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double *k, *r0;
|
||||
|
||||
@ -27,15 +27,15 @@ namespace LAMMPS_NS {
|
||||
class BondMorse : public Bond {
|
||||
public:
|
||||
BondMorse(class LAMMPS *);
|
||||
virtual ~BondMorse();
|
||||
virtual void compute(int, int);
|
||||
void coeff(int, char **);
|
||||
double equilibrium_distance(int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_data(FILE *);
|
||||
double single(int, double, int, int, double &);
|
||||
virtual void *extract(const char *, int &);
|
||||
~BondMorse() override;
|
||||
void compute(int, int) override;
|
||||
void coeff(int, char **) override;
|
||||
double equilibrium_distance(int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
double single(int, double, int, int, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double *d0, *alpha, *r0;
|
||||
|
||||
@ -27,15 +27,15 @@ namespace LAMMPS_NS {
|
||||
class BondQuartic : public Bond {
|
||||
public:
|
||||
BondQuartic(class LAMMPS *);
|
||||
virtual ~BondQuartic();
|
||||
virtual void compute(int, int);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double equilibrium_distance(int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_data(FILE *);
|
||||
double single(int, double, int, int, double &);
|
||||
~BondQuartic() override;
|
||||
void compute(int, int) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double equilibrium_distance(int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
double single(int, double, int, int, double &) override;
|
||||
|
||||
protected:
|
||||
double TWO_1_3;
|
||||
|
||||
@ -27,16 +27,16 @@ namespace LAMMPS_NS {
|
||||
class BondTable : public Bond {
|
||||
public:
|
||||
BondTable(class LAMMPS *);
|
||||
virtual ~BondTable();
|
||||
virtual void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
double equilibrium_distance(int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_restart_settings(FILE *);
|
||||
void read_restart_settings(FILE *);
|
||||
double single(int, double, int, int, double &);
|
||||
~BondTable() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
double equilibrium_distance(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, double, int, int, double &) override;
|
||||
|
||||
protected:
|
||||
int tabstyle, tablength;
|
||||
|
||||
@ -33,7 +33,7 @@ class BondClass2OMP : public BondClass2, public ThrOMP {
|
||||
|
||||
public:
|
||||
BondClass2OMP(class LAMMPS *lmp);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||
|
||||
@ -33,7 +33,7 @@ class BondFENEExpandOMP : public BondFENEExpand, public ThrOMP {
|
||||
|
||||
public:
|
||||
BondFENEExpandOMP(class LAMMPS *lmp);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||
|
||||
@ -33,7 +33,7 @@ class BondFENEOMP : public BondFENE, public ThrOMP {
|
||||
|
||||
public:
|
||||
BondFENEOMP(class LAMMPS *lmp);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||
|
||||
@ -33,7 +33,7 @@ class BondGromosOMP : public BondGromos, public ThrOMP {
|
||||
|
||||
public:
|
||||
BondGromosOMP(class LAMMPS *lmp);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||
|
||||
@ -33,7 +33,7 @@ class BondHarmonicOMP : public BondHarmonic, public ThrOMP {
|
||||
|
||||
public:
|
||||
BondHarmonicOMP(class LAMMPS *lmp);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||
|
||||
@ -33,7 +33,7 @@ class BondHarmonicShiftCutOMP : public BondHarmonicShiftCut, public ThrOMP {
|
||||
|
||||
public:
|
||||
BondHarmonicShiftCutOMP(class LAMMPS *lmp);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||
|
||||
@ -33,7 +33,7 @@ class BondHarmonicShiftOMP : public BondHarmonicShift, public ThrOMP {
|
||||
|
||||
public:
|
||||
BondHarmonicShiftOMP(class LAMMPS *lmp);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||
|
||||
@ -33,7 +33,7 @@ class BondMorseOMP : public BondMorse, public ThrOMP {
|
||||
|
||||
public:
|
||||
BondMorseOMP(class LAMMPS *lmp);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||
|
||||
@ -33,7 +33,7 @@ class BondNonlinearOMP : public BondNonlinear, public ThrOMP {
|
||||
|
||||
public:
|
||||
BondNonlinearOMP(class LAMMPS *lmp);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||
|
||||
@ -33,7 +33,7 @@ class BondQuarticOMP : public BondQuartic, public ThrOMP {
|
||||
|
||||
public:
|
||||
BondQuarticOMP(class LAMMPS *lmp);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||
|
||||
@ -33,7 +33,7 @@ class BondTableOMP : public BondTable, public ThrOMP {
|
||||
|
||||
public:
|
||||
BondTableOMP(class LAMMPS *lmp);
|
||||
virtual void compute(int, int);
|
||||
void compute(int, int) override;
|
||||
|
||||
private:
|
||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||
|
||||
@ -27,14 +27,14 @@ namespace LAMMPS_NS {
|
||||
class BondMM3 : public Bond {
|
||||
public:
|
||||
BondMM3(class LAMMPS *);
|
||||
virtual ~BondMM3();
|
||||
virtual void compute(int, int);
|
||||
void coeff(int, char **);
|
||||
double equilibrium_distance(int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_data(FILE *);
|
||||
double single(int, double, int, int, double &);
|
||||
~BondMM3() override;
|
||||
void compute(int, int) override;
|
||||
void coeff(int, char **) override;
|
||||
double equilibrium_distance(int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
double single(int, double, int, int, double &) override;
|
||||
|
||||
protected:
|
||||
double *r0, *k2;
|
||||
|
||||
@ -27,15 +27,14 @@ namespace LAMMPS_NS {
|
||||
class BondDeprecated : public Bond {
|
||||
public:
|
||||
BondDeprecated(class LAMMPS *lmp) : Bond(lmp) {}
|
||||
virtual ~BondDeprecated() {}
|
||||
|
||||
virtual void compute(int, int) {}
|
||||
virtual void settings(int, char **);
|
||||
virtual void coeff(int, char **) {}
|
||||
virtual double equilibrium_distance(int) { return 0.0; }
|
||||
virtual void write_restart(FILE *) {}
|
||||
virtual void read_restart(FILE *) {}
|
||||
virtual double single(int, double, int, int, double &) { return 0.0; }
|
||||
void compute(int, int) override {}
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override {}
|
||||
double equilibrium_distance(int) override { return 0.0; }
|
||||
void write_restart(FILE *) override {}
|
||||
void read_restart(FILE *) override {}
|
||||
double single(int, double, int, int, double &) override { return 0.0; }
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -33,16 +33,16 @@ class BondHybrid : public Bond {
|
||||
char **keywords; // keyword for each Bond style
|
||||
|
||||
BondHybrid(class LAMMPS *);
|
||||
~BondHybrid();
|
||||
void compute(int, int);
|
||||
void settings(int, char **);
|
||||
void coeff(int, char **);
|
||||
void init_style();
|
||||
double equilibrium_distance(int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
double single(int, double, int, int, double &);
|
||||
double memory_usage();
|
||||
~BondHybrid() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
void coeff(int, char **) override;
|
||||
void init_style() override;
|
||||
double equilibrium_distance(int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
double single(int, double, int, int, double &) override;
|
||||
double memory_usage() override;
|
||||
|
||||
private:
|
||||
int *map; // which style each bond type points to
|
||||
|
||||
@ -27,18 +27,18 @@ namespace LAMMPS_NS {
|
||||
class BondZero : public Bond {
|
||||
public:
|
||||
BondZero(class LAMMPS *);
|
||||
virtual ~BondZero();
|
||||
virtual void compute(int, int);
|
||||
virtual void settings(int, char **);
|
||||
~BondZero() override;
|
||||
void compute(int, int) override;
|
||||
void settings(int, char **) override;
|
||||
|
||||
void coeff(int, char **);
|
||||
double equilibrium_distance(int);
|
||||
void write_restart(FILE *);
|
||||
void read_restart(FILE *);
|
||||
void write_data(FILE *);
|
||||
void coeff(int, char **) override;
|
||||
double equilibrium_distance(int) override;
|
||||
void write_restart(FILE *) override;
|
||||
void read_restart(FILE *) override;
|
||||
void write_data(FILE *) override;
|
||||
|
||||
double single(int, double, int, int, double &);
|
||||
virtual void *extract(const char *, int &);
|
||||
double single(int, double, int, int, double &) override;
|
||||
void *extract(const char *, int &) override;
|
||||
|
||||
protected:
|
||||
double *r0;
|
||||
|
||||
Reference in New Issue
Block a user