Apply override to Angle classes
This commit is contained in:
@ -27,15 +27,15 @@ namespace LAMMPS_NS {
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class AngleSDK : public Angle {
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class AngleSDK : public Angle {
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public:
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public:
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AngleSDK(class LAMMPS *);
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AngleSDK(class LAMMPS *);
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virtual ~AngleSDK();
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~AngleSDK() override;
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virtual void compute(int, int);
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void compute(int, int) override;
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void coeff(int, char **);
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void coeff(int, char **) override;
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void init_style();
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void init_style() override;
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double equilibrium_angle(int);
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double equilibrium_angle(int) override;
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void write_restart(FILE *);
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void write_restart(FILE *) override;
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void read_restart(FILE *);
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void read_restart(FILE *) override;
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void write_data(FILE *);
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void write_data(FILE *) override;
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double single(int, int, int, int);
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double single(int, int, int, int) override;
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protected:
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protected:
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double *k, *theta0;
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double *k, *theta0;
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
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class AngleClass2 : public Angle {
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class AngleClass2 : public Angle {
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public:
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public:
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AngleClass2(class LAMMPS *);
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AngleClass2(class LAMMPS *);
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virtual ~AngleClass2();
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~AngleClass2() override;
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virtual void compute(int, int);
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void compute(int, int) override;
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virtual void coeff(int, char **);
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void coeff(int, char **) override;
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double equilibrium_angle(int);
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double equilibrium_angle(int) override;
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virtual void write_restart(FILE *);
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void write_restart(FILE *) override;
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void read_restart(FILE *);
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void read_restart(FILE *) override;
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void write_data(FILE *);
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void write_data(FILE *) override;
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double single(int, int, int, int);
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double single(int, int, int, int) override;
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protected:
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protected:
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double *theta0, *k2, *k3, *k4;
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double *theta0, *k2, *k3, *k4;
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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
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class AngleDipole : public Angle {
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class AngleDipole : public Angle {
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public:
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public:
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AngleDipole(class LAMMPS *);
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AngleDipole(class LAMMPS *);
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virtual ~AngleDipole();
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~AngleDipole() override;
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virtual void compute(int, int);
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void compute(int, int) override;
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virtual void init_style();
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void init_style() override;
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virtual void coeff(int, char **);
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void coeff(int, char **) override;
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virtual double equilibrium_angle(int);
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double equilibrium_angle(int) override;
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virtual void write_restart(FILE *);
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void write_restart(FILE *) override;
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virtual void read_restart(FILE *);
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void read_restart(FILE *) override;
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virtual void write_data(FILE *);
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void write_data(FILE *) override;
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virtual double single(int, int, int, int);
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double single(int, int, int, int) override;
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protected:
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protected:
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double *k, *gamma0;
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double *k, *gamma0;
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@ -27,8 +27,8 @@ namespace LAMMPS_NS {
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class AngleCosineDelta : public AngleCosineSquared {
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class AngleCosineDelta : public AngleCosineSquared {
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public:
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public:
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AngleCosineDelta(class LAMMPS *);
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AngleCosineDelta(class LAMMPS *);
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virtual void compute(int, int);
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void compute(int, int) override;
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double single(int, int, int, int);
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double single(int, int, int, int) override;
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};
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};
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} // namespace LAMMPS_NS
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} // namespace LAMMPS_NS
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
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class AngleCosinePeriodic : public Angle {
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class AngleCosinePeriodic : public Angle {
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public:
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public:
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AngleCosinePeriodic(class LAMMPS *);
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AngleCosinePeriodic(class LAMMPS *);
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virtual ~AngleCosinePeriodic();
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~AngleCosinePeriodic() override;
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virtual void compute(int, int);
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void compute(int, int) override;
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void coeff(int, char **);
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void coeff(int, char **) override;
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double equilibrium_angle(int);
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double equilibrium_angle(int) override;
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void write_restart(FILE *);
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void write_restart(FILE *) override;
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void read_restart(FILE *);
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void read_restart(FILE *) override;
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void write_data(FILE *);
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void write_data(FILE *) override;
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double single(int, int, int, int);
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double single(int, int, int, int) override;
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protected:
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protected:
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double *k;
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double *k;
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
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class AngleCosineShift : public Angle {
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class AngleCosineShift : public Angle {
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public:
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public:
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AngleCosineShift(class LAMMPS *);
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AngleCosineShift(class LAMMPS *);
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virtual ~AngleCosineShift();
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~AngleCosineShift() override;
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virtual void compute(int, int);
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void compute(int, int) override;
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void coeff(int, char **);
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void coeff(int, char **) override;
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double equilibrium_angle(int);
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double equilibrium_angle(int) override;
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void write_restart(FILE *);
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void write_restart(FILE *) override;
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void read_restart(FILE *);
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void read_restart(FILE *) override;
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void write_data(FILE *);
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void write_data(FILE *) override;
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double single(int, int, int, int);
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double single(int, int, int, int) override;
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protected:
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protected:
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double *k;
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double *k;
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
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class AngleCosineShiftExp : public Angle {
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class AngleCosineShiftExp : public Angle {
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public:
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public:
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AngleCosineShiftExp(class LAMMPS *);
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AngleCosineShiftExp(class LAMMPS *);
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virtual ~AngleCosineShiftExp();
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~AngleCosineShiftExp() override;
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virtual void compute(int, int);
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void compute(int, int) override;
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void coeff(int, char **);
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void coeff(int, char **) override;
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double equilibrium_angle(int);
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double equilibrium_angle(int) override;
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void write_restart(FILE *);
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void write_restart(FILE *) override;
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void read_restart(FILE *);
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void read_restart(FILE *) override;
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void write_data(FILE *);
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void write_data(FILE *) override;
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double single(int, int, int, int);
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double single(int, int, int, int) override;
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protected:
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protected:
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bool *doExpansion;
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bool *doExpansion;
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
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class AngleFourier : public Angle {
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class AngleFourier : public Angle {
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public:
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public:
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AngleFourier(class LAMMPS *);
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AngleFourier(class LAMMPS *);
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virtual ~AngleFourier();
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~AngleFourier() override;
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virtual void compute(int, int);
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void compute(int, int) override;
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void coeff(int, char **);
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void coeff(int, char **) override;
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double equilibrium_angle(int);
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double equilibrium_angle(int) override;
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void write_restart(FILE *);
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void write_restart(FILE *) override;
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void read_restart(FILE *);
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void read_restart(FILE *) override;
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void write_data(FILE *);
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void write_data(FILE *) override;
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virtual double single(int, int, int, int);
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double single(int, int, int, int) override;
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protected:
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protected:
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double *k, *C0, *C1, *C2;
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double *k, *C0, *C1, *C2;
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
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class AngleFourierSimple : public Angle {
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class AngleFourierSimple : public Angle {
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public:
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public:
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AngleFourierSimple(class LAMMPS *);
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AngleFourierSimple(class LAMMPS *);
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virtual ~AngleFourierSimple();
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~AngleFourierSimple() override;
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virtual void compute(int, int);
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void compute(int, int) override;
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void coeff(int, char **);
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void coeff(int, char **) override;
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double equilibrium_angle(int);
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double equilibrium_angle(int) override;
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void write_restart(FILE *);
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void write_restart(FILE *) override;
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void read_restart(FILE *);
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void read_restart(FILE *) override;
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void write_data(FILE *);
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void write_data(FILE *) override;
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virtual double single(int, int, int, int);
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double single(int, int, int, int) override;
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protected:
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protected:
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double *k, *C, *N;
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double *k, *C, *N;
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
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class AngleGaussian : public Angle {
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class AngleGaussian : public Angle {
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public:
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public:
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AngleGaussian(class LAMMPS *);
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AngleGaussian(class LAMMPS *);
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virtual ~AngleGaussian();
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~AngleGaussian() override;
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virtual void compute(int, int);
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void compute(int, int) override;
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virtual void coeff(int, char **);
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void coeff(int, char **) override;
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double equilibrium_angle(int);
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double equilibrium_angle(int) override;
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void write_restart(FILE *);
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void write_restart(FILE *) override;
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virtual void read_restart(FILE *);
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void read_restart(FILE *) override;
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void write_data(FILE *);
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void write_data(FILE *) override;
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double single(int, int, int, int);
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double single(int, int, int, int) override;
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protected:
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protected:
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int *nterms;
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int *nterms;
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
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class AngleQuartic : public Angle {
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class AngleQuartic : public Angle {
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public:
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public:
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AngleQuartic(class LAMMPS *);
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AngleQuartic(class LAMMPS *);
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virtual ~AngleQuartic();
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~AngleQuartic() override;
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virtual void compute(int, int);
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void compute(int, int) override;
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void coeff(int, char **);
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void coeff(int, char **) override;
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double equilibrium_angle(int);
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double equilibrium_angle(int) override;
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void write_restart(FILE *);
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void write_restart(FILE *) override;
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void read_restart(FILE *);
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void read_restart(FILE *) override;
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void write_data(FILE *);
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void write_data(FILE *) override;
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double single(int, int, int, int);
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double single(int, int, int, int) override;
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protected:
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protected:
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double *k2, *k3, *k4, *theta0;
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double *k2, *k3, *k4, *theta0;
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@ -33,9 +33,9 @@ namespace LAMMPS_NS {
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class AngleCharmmIntel : public AngleCharmm {
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class AngleCharmmIntel : public AngleCharmm {
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public:
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public:
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AngleCharmmIntel(class LAMMPS *);
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AngleCharmmIntel(class LAMMPS *);
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virtual ~AngleCharmmIntel();
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~AngleCharmmIntel() override;
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virtual void compute(int, int);
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void compute(int, int) override;
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virtual void init_style();
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void init_style() override;
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protected:
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protected:
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FixIntel *fix;
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FixIntel *fix;
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@ -33,9 +33,9 @@ namespace LAMMPS_NS {
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class AngleHarmonicIntel : public AngleHarmonic {
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class AngleHarmonicIntel : public AngleHarmonic {
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public:
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public:
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AngleHarmonicIntel(class LAMMPS *);
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AngleHarmonicIntel(class LAMMPS *);
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virtual ~AngleHarmonicIntel();
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~AngleHarmonicIntel() override;
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virtual void compute(int, int);
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void compute(int, int) override;
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virtual void init_style();
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void init_style() override;
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protected:
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protected:
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FixIntel *fix;
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FixIntel *fix;
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@ -38,10 +38,10 @@ class AngleCharmmKokkos : public AngleCharmm {
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typedef EV_FLOAT value_type;
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typedef EV_FLOAT value_type;
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AngleCharmmKokkos(class LAMMPS *);
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AngleCharmmKokkos(class LAMMPS *);
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virtual ~AngleCharmmKokkos();
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~AngleCharmmKokkos() override;
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void compute(int, int);
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void compute(int, int) override;
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void coeff(int, char **);
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void coeff(int, char **) override;
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void read_restart(FILE *);
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void read_restart(FILE *) override;
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template<int NEWTON_BOND, int EVFLAG>
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template<int NEWTON_BOND, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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KOKKOS_INLINE_FUNCTION
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@ -82,7 +82,7 @@ class AngleCharmmKokkos : public AngleCharmm {
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typename AT::t_ffloat_1d d_k_ub;
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typename AT::t_ffloat_1d d_k_ub;
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typename AT::t_ffloat_1d d_r_ub;
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typename AT::t_ffloat_1d d_r_ub;
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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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}
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}
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@ -40,10 +40,10 @@ class AngleClass2Kokkos : public AngleClass2 {
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typedef EV_FLOAT value_type;
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typedef EV_FLOAT value_type;
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AngleClass2Kokkos(class LAMMPS *);
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AngleClass2Kokkos(class LAMMPS *);
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virtual ~AngleClass2Kokkos();
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~AngleClass2Kokkos() override;
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void compute(int, int);
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void compute(int, int) override;
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void coeff(int, char **);
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void coeff(int, char **) override;
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void read_restart(FILE *);
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void read_restart(FILE *) override;
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template<int NEWTON_BOND, int EVFLAG>
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template<int NEWTON_BOND, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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KOKKOS_INLINE_FUNCTION
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@ -39,10 +39,10 @@ class AngleCosineKokkos : public AngleCosine {
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typedef EV_FLOAT value_type;
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typedef EV_FLOAT value_type;
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AngleCosineKokkos(class LAMMPS *);
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AngleCosineKokkos(class LAMMPS *);
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virtual ~AngleCosineKokkos();
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~AngleCosineKokkos() override;
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void compute(int, int);
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void compute(int, int) override;
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void coeff(int, char **);
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void coeff(int, char **) override;
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void read_restart(FILE *);
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void read_restart(FILE *) override;
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template<int NEWTON_BOND, int EVFLAG>
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template<int NEWTON_BOND, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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KOKKOS_INLINE_FUNCTION
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@ -78,7 +78,7 @@ class AngleCosineKokkos : public AngleCosine {
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typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k;
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typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k;
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typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
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typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
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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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}
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}
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@ -39,10 +39,10 @@ class AngleHarmonicKokkos : public AngleHarmonic {
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typedef EV_FLOAT value_type;
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typedef EV_FLOAT value_type;
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AngleHarmonicKokkos(class LAMMPS *);
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AngleHarmonicKokkos(class LAMMPS *);
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virtual ~AngleHarmonicKokkos();
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~AngleHarmonicKokkos() override;
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void compute(int, int);
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void compute(int, int) override;
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void coeff(int, char **);
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void coeff(int, char **) override;
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void read_restart(FILE *);
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void read_restart(FILE *) override;
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|
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template<int NEWTON_BOND, int EVFLAG>
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template<int NEWTON_BOND, int EVFLAG>
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KOKKOS_INLINE_FUNCTION
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KOKKOS_INLINE_FUNCTION
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@ -81,7 +81,7 @@ class AngleHarmonicKokkos : public AngleHarmonic {
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typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
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typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
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typename ArrayTypes<DeviceType>::t_ffloat_1d d_theta0;
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typename ArrayTypes<DeviceType>::t_ffloat_1d d_theta0;
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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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}
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}
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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
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class AngleClass2P6 : public Angle {
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class AngleClass2P6 : public Angle {
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public:
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public:
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AngleClass2P6(class LAMMPS *);
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AngleClass2P6(class LAMMPS *);
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virtual ~AngleClass2P6();
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~AngleClass2P6() override;
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virtual void compute(int, int);
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void compute(int, int) override;
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void coeff(int, char **);
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void coeff(int, char **) override;
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double equilibrium_angle(int);
|
double equilibrium_angle(int) override;
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void write_restart(FILE *);
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void write_restart(FILE *) override;
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void read_restart(FILE *);
|
void read_restart(FILE *) override;
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void write_data(FILE *);
|
void write_data(FILE *) override;
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double single(int, int, int, int);
|
double single(int, int, int, int) override;
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|
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protected:
|
protected:
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double *theta0, *k2, *k3, *k4, *k5, *k6;
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double *theta0, *k2, *k3, *k4, *k5, *k6;
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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
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class AngleCosineBuck6d : public Angle {
|
class AngleCosineBuck6d : public Angle {
|
||||||
public:
|
public:
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AngleCosineBuck6d(class LAMMPS *);
|
AngleCosineBuck6d(class LAMMPS *);
|
||||||
virtual ~AngleCosineBuck6d();
|
~AngleCosineBuck6d() override;
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
void coeff(int, char **);
|
void coeff(int, char **) override;
|
||||||
void init_style();
|
void init_style() override;
|
||||||
double equilibrium_angle(int);
|
double equilibrium_angle(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void read_restart(FILE *);
|
void read_restart(FILE *) override;
|
||||||
void write_data(FILE *);
|
void write_data(FILE *) override;
|
||||||
double single(int, int, int, int);
|
double single(int, int, int, int) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double *k, *th0;
|
double *k, *th0;
|
||||||
|
|||||||
@ -27,14 +27,14 @@ namespace LAMMPS_NS {
|
|||||||
class AngleCharmm : public Angle {
|
class AngleCharmm : public Angle {
|
||||||
public:
|
public:
|
||||||
AngleCharmm(class LAMMPS *);
|
AngleCharmm(class LAMMPS *);
|
||||||
virtual ~AngleCharmm();
|
~AngleCharmm() override;
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
virtual void coeff(int, char **);
|
void coeff(int, char **) override;
|
||||||
double equilibrium_angle(int);
|
double equilibrium_angle(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
virtual void read_restart(FILE *);
|
void read_restart(FILE *) override;
|
||||||
void write_data(FILE *);
|
void write_data(FILE *) override;
|
||||||
double single(int, int, int, int);
|
double single(int, int, int, int) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double *k, *theta0, *k_ub, *r_ub;
|
double *k, *theta0, *k_ub, *r_ub;
|
||||||
|
|||||||
@ -27,14 +27,14 @@ namespace LAMMPS_NS {
|
|||||||
class AngleCosine : public Angle {
|
class AngleCosine : public Angle {
|
||||||
public:
|
public:
|
||||||
AngleCosine(class LAMMPS *);
|
AngleCosine(class LAMMPS *);
|
||||||
virtual ~AngleCosine();
|
~AngleCosine() override;
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
virtual void coeff(int, char **);
|
void coeff(int, char **) override;
|
||||||
double equilibrium_angle(int);
|
double equilibrium_angle(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
virtual void read_restart(FILE *);
|
void read_restart(FILE *) override;
|
||||||
void write_data(FILE *);
|
void write_data(FILE *) override;
|
||||||
double single(int, int, int, int);
|
double single(int, int, int, int) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double *k;
|
double *k;
|
||||||
|
|||||||
@ -27,14 +27,14 @@ namespace LAMMPS_NS {
|
|||||||
class AngleCosineSquared : public Angle {
|
class AngleCosineSquared : public Angle {
|
||||||
public:
|
public:
|
||||||
AngleCosineSquared(class LAMMPS *);
|
AngleCosineSquared(class LAMMPS *);
|
||||||
virtual ~AngleCosineSquared();
|
~AngleCosineSquared() override;
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
void coeff(int, char **);
|
void coeff(int, char **) override;
|
||||||
double equilibrium_angle(int);
|
double equilibrium_angle(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void read_restart(FILE *);
|
void read_restart(FILE *) override;
|
||||||
void write_data(FILE *);
|
void write_data(FILE *) override;
|
||||||
virtual double single(int, int, int, int);
|
double single(int, int, int, int) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double *k, *theta0;
|
double *k, *theta0;
|
||||||
|
|||||||
@ -27,14 +27,14 @@ namespace LAMMPS_NS {
|
|||||||
class AngleHarmonic : public Angle {
|
class AngleHarmonic : public Angle {
|
||||||
public:
|
public:
|
||||||
AngleHarmonic(class LAMMPS *);
|
AngleHarmonic(class LAMMPS *);
|
||||||
virtual ~AngleHarmonic();
|
~AngleHarmonic() override;
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
virtual void coeff(int, char **);
|
void coeff(int, char **) override;
|
||||||
double equilibrium_angle(int);
|
double equilibrium_angle(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
virtual void read_restart(FILE *);
|
void read_restart(FILE *) override;
|
||||||
void write_data(FILE *);
|
void write_data(FILE *) override;
|
||||||
double single(int, int, int, int);
|
double single(int, int, int, int) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double *k, *theta0;
|
double *k, *theta0;
|
||||||
|
|||||||
@ -27,16 +27,16 @@ namespace LAMMPS_NS {
|
|||||||
class AngleTable : public Angle {
|
class AngleTable : public Angle {
|
||||||
public:
|
public:
|
||||||
AngleTable(class LAMMPS *);
|
AngleTable(class LAMMPS *);
|
||||||
virtual ~AngleTable();
|
~AngleTable() override;
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
void settings(int, char **);
|
void settings(int, char **) override;
|
||||||
void coeff(int, char **);
|
void coeff(int, char **) override;
|
||||||
double equilibrium_angle(int);
|
double equilibrium_angle(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void read_restart(FILE *);
|
void read_restart(FILE *) override;
|
||||||
void write_restart_settings(FILE *);
|
void write_restart_settings(FILE *) override;
|
||||||
void read_restart_settings(FILE *);
|
void read_restart_settings(FILE *) override;
|
||||||
double single(int, int, int, int);
|
double single(int, int, int, int) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
int tabstyle, tablength;
|
int tabstyle, tablength;
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleCharmmOMP : public AngleCharmm, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleCharmmOMP(class LAMMPS *lmp);
|
AngleCharmmOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleClass2OMP : public AngleClass2, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleClass2OMP(class LAMMPS *lmp);
|
AngleClass2OMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleCosineDeltaOMP : public AngleCosineDelta, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleCosineDeltaOMP(class LAMMPS *lmp);
|
AngleCosineDeltaOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleCosineOMP : public AngleCosine, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleCosineOMP(class LAMMPS *lmp);
|
AngleCosineOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleCosinePeriodicOMP : public AngleCosinePeriodic, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleCosinePeriodicOMP(class LAMMPS *lmp);
|
AngleCosinePeriodicOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleCosineShiftExpOMP : public AngleCosineShiftExp, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleCosineShiftExpOMP(class LAMMPS *lmp);
|
AngleCosineShiftExpOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleCosineShiftOMP : public AngleCosineShift, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleCosineShiftOMP(class LAMMPS *lmp);
|
AngleCosineShiftOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleCosineSquaredOMP : public AngleCosineSquared, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleCosineSquaredOMP(class LAMMPS *lmp);
|
AngleCosineSquaredOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleDipoleOMP : public AngleDipole, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleDipoleOMP(class LAMMPS *lmp);
|
AngleDipoleOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EFLAG> void eval(int ifrom, int ito, ThrData *const thr);
|
template <int EFLAG> void eval(int ifrom, int ito, ThrData *const thr);
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleFourierOMP : public AngleFourier, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleFourierOMP(class LAMMPS *lmp);
|
AngleFourierOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleFourierSimpleOMP : public AngleFourierSimple, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleFourierSimpleOMP(class LAMMPS *lmp);
|
AngleFourierSimpleOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleHarmonicOMP : public AngleHarmonic, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleHarmonicOMP(class LAMMPS *lmp);
|
AngleHarmonicOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleQuarticOMP : public AngleQuartic, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleQuarticOMP(class LAMMPS *lmp);
|
AngleQuarticOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleSDKOMP : public AngleSDK, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleSDKOMP(class LAMMPS *lmp);
|
AngleSDKOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -33,7 +33,7 @@ class AngleTableOMP : public AngleTable, public ThrOMP {
|
|||||||
|
|
||||||
public:
|
public:
|
||||||
AngleTableOMP(class LAMMPS *lmp);
|
AngleTableOMP(class LAMMPS *lmp);
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
template <int EVFLAG, int EFLAG, int NEWTON_BOND>
|
||||||
|
|||||||
@ -27,14 +27,14 @@ namespace LAMMPS_NS {
|
|||||||
class AngleCross : public Angle {
|
class AngleCross : public Angle {
|
||||||
public:
|
public:
|
||||||
AngleCross(class LAMMPS *);
|
AngleCross(class LAMMPS *);
|
||||||
virtual ~AngleCross();
|
~AngleCross() override;
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
void coeff(int, char **);
|
void coeff(int, char **) override;
|
||||||
double equilibrium_angle(int);
|
double equilibrium_angle(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void read_restart(FILE *);
|
void read_restart(FILE *) override;
|
||||||
void write_data(FILE *);
|
void write_data(FILE *) override;
|
||||||
double single(int, int, int, int);
|
double single(int, int, int, int) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double *kss, *kbs0, *kbs1, *r00, *r01, *theta0;
|
double *kss, *kbs0, *kbs1, *r00, *r01, *theta0;
|
||||||
|
|||||||
@ -27,14 +27,14 @@ namespace LAMMPS_NS {
|
|||||||
class AngleMM3 : public Angle {
|
class AngleMM3 : public Angle {
|
||||||
public:
|
public:
|
||||||
AngleMM3(class LAMMPS *);
|
AngleMM3(class LAMMPS *);
|
||||||
virtual ~AngleMM3();
|
~AngleMM3() override;
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
void coeff(int, char **);
|
void coeff(int, char **) override;
|
||||||
double equilibrium_angle(int);
|
double equilibrium_angle(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void read_restart(FILE *);
|
void read_restart(FILE *) override;
|
||||||
void write_data(FILE *);
|
void write_data(FILE *) override;
|
||||||
double single(int, int, int, int);
|
double single(int, int, int, int) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double *theta0, *k2;
|
double *theta0, *k2;
|
||||||
|
|||||||
@ -27,15 +27,14 @@ namespace LAMMPS_NS {
|
|||||||
class AngleDeprecated : public Angle {
|
class AngleDeprecated : public Angle {
|
||||||
public:
|
public:
|
||||||
AngleDeprecated(class LAMMPS *lmp) : Angle(lmp) {}
|
AngleDeprecated(class LAMMPS *lmp) : Angle(lmp) {}
|
||||||
virtual ~AngleDeprecated() {}
|
|
||||||
|
|
||||||
virtual void compute(int, int) {}
|
void compute(int, int) override {}
|
||||||
virtual void settings(int, char **);
|
void settings(int, char **) override;
|
||||||
virtual void coeff(int, char **) {}
|
void coeff(int, char **) override {}
|
||||||
virtual double equilibrium_angle(int) { return 0.0; }
|
double equilibrium_angle(int) override { return 0.0; }
|
||||||
virtual void write_restart(FILE *) {}
|
void write_restart(FILE *) override {}
|
||||||
virtual void read_restart(FILE *) {}
|
void read_restart(FILE *) override {}
|
||||||
virtual double single(int, int, int, int) { return 0.0; }
|
double single(int, int, int, int) override { return 0.0; }
|
||||||
};
|
};
|
||||||
|
|
||||||
} // namespace LAMMPS_NS
|
} // namespace LAMMPS_NS
|
||||||
|
|||||||
@ -31,16 +31,16 @@ class AngleHybrid : public Angle {
|
|||||||
char **keywords; // keyword for each Angle style
|
char **keywords; // keyword for each Angle style
|
||||||
|
|
||||||
AngleHybrid(class LAMMPS *);
|
AngleHybrid(class LAMMPS *);
|
||||||
~AngleHybrid();
|
~AngleHybrid() override;
|
||||||
void compute(int, int);
|
void compute(int, int) override;
|
||||||
void settings(int, char **);
|
void settings(int, char **) override;
|
||||||
void coeff(int, char **);
|
void coeff(int, char **) override;
|
||||||
void init_style();
|
void init_style() override;
|
||||||
double equilibrium_angle(int);
|
double equilibrium_angle(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void read_restart(FILE *);
|
void read_restart(FILE *) override;
|
||||||
double single(int, int, int, int);
|
double single(int, int, int, int) override;
|
||||||
double memory_usage();
|
double memory_usage() override;
|
||||||
|
|
||||||
private:
|
private:
|
||||||
int *map; // which style each angle type points to
|
int *map; // which style each angle type points to
|
||||||
|
|||||||
@ -27,17 +27,17 @@ namespace LAMMPS_NS {
|
|||||||
class AngleZero : public Angle {
|
class AngleZero : public Angle {
|
||||||
public:
|
public:
|
||||||
AngleZero(class LAMMPS *);
|
AngleZero(class LAMMPS *);
|
||||||
virtual ~AngleZero();
|
~AngleZero() override;
|
||||||
virtual void compute(int, int);
|
void compute(int, int) override;
|
||||||
virtual void coeff(int, char **);
|
void coeff(int, char **) override;
|
||||||
virtual void settings(int, char **);
|
void settings(int, char **) override;
|
||||||
|
|
||||||
double equilibrium_angle(int);
|
double equilibrium_angle(int) override;
|
||||||
void write_restart(FILE *);
|
void write_restart(FILE *) override;
|
||||||
void read_restart(FILE *);
|
void read_restart(FILE *) override;
|
||||||
void write_data(FILE *);
|
void write_data(FILE *) override;
|
||||||
|
|
||||||
double single(int, int, int, int);
|
double single(int, int, int, int) override;
|
||||||
|
|
||||||
protected:
|
protected:
|
||||||
double *theta0;
|
double *theta0;
|
||||||
|
|||||||
Reference in New Issue
Block a user