Apply override to Angle classes

This commit is contained in:
Richard Berger
2022-01-20 17:53:38 -05:00
parent d4ec931991
commit 4e89488f27
44 changed files with 225 additions and 226 deletions

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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class AngleSDK : public Angle { class AngleSDK : public Angle {
public: public:
AngleSDK(class LAMMPS *); AngleSDK(class LAMMPS *);
virtual ~AngleSDK(); ~AngleSDK() 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, *theta0; double *k, *theta0;

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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class AngleClass2 : public Angle { class AngleClass2 : public Angle {
public: public:
AngleClass2(class LAMMPS *); AngleClass2(class LAMMPS *);
virtual ~AngleClass2(); ~AngleClass2() 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;
virtual 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, *k3, *k4; double *theta0, *k2, *k3, *k4;

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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class AngleDipole : public Angle { class AngleDipole : public Angle {
public: public:
AngleDipole(class LAMMPS *); AngleDipole(class LAMMPS *);
virtual ~AngleDipole(); ~AngleDipole() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void init_style(); void init_style() override;
virtual void coeff(int, char **); void coeff(int, char **) override;
virtual double equilibrium_angle(int); double equilibrium_angle(int) override;
virtual void write_restart(FILE *); void write_restart(FILE *) override;
virtual void read_restart(FILE *); void read_restart(FILE *) override;
virtual void write_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, *gamma0; double *k, *gamma0;

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@ -27,8 +27,8 @@ namespace LAMMPS_NS {
class AngleCosineDelta : public AngleCosineSquared { class AngleCosineDelta : public AngleCosineSquared {
public: public:
AngleCosineDelta(class LAMMPS *); AngleCosineDelta(class LAMMPS *);
virtual void compute(int, int); void compute(int, int) override;
double single(int, int, int, int); double single(int, int, int, int) override;
}; };
} // namespace LAMMPS_NS } // namespace LAMMPS_NS

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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class AngleCosinePeriodic : public Angle { class AngleCosinePeriodic : public Angle {
public: public:
AngleCosinePeriodic(class LAMMPS *); AngleCosinePeriodic(class LAMMPS *);
virtual ~AngleCosinePeriodic(); ~AngleCosinePeriodic() 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 *k; double *k;

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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class AngleCosineShift : public Angle { class AngleCosineShift : public Angle {
public: public:
AngleCosineShift(class LAMMPS *); AngleCosineShift(class LAMMPS *);
virtual ~AngleCosineShift(); ~AngleCosineShift() 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 *k; double *k;

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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class AngleCosineShiftExp : public Angle { class AngleCosineShiftExp : public Angle {
public: public:
AngleCosineShiftExp(class LAMMPS *); AngleCosineShiftExp(class LAMMPS *);
virtual ~AngleCosineShiftExp(); ~AngleCosineShiftExp() 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:
bool *doExpansion; bool *doExpansion;

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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class AngleFourier : public Angle { class AngleFourier : public Angle {
public: public:
AngleFourier(class LAMMPS *); AngleFourier(class LAMMPS *);
virtual ~AngleFourier(); ~AngleFourier() 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, *C0, *C1, *C2; double *k, *C0, *C1, *C2;

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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class AngleFourierSimple : public Angle { class AngleFourierSimple : public Angle {
public: public:
AngleFourierSimple(class LAMMPS *); AngleFourierSimple(class LAMMPS *);
virtual ~AngleFourierSimple(); ~AngleFourierSimple() 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, *C, *N; double *k, *C, *N;

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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class AngleGaussian : public Angle { class AngleGaussian : public Angle {
public: public:
AngleGaussian(class LAMMPS *); AngleGaussian(class LAMMPS *);
virtual ~AngleGaussian(); ~AngleGaussian() 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:
int *nterms; int *nterms;

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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class AngleQuartic : public Angle { class AngleQuartic : public Angle {
public: public:
AngleQuartic(class LAMMPS *); AngleQuartic(class LAMMPS *);
virtual ~AngleQuartic(); ~AngleQuartic() 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 *k2, *k3, *k4, *theta0; double *k2, *k3, *k4, *theta0;

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@ -33,9 +33,9 @@ namespace LAMMPS_NS {
class AngleCharmmIntel : public AngleCharmm { class AngleCharmmIntel : public AngleCharmm {
public: public:
AngleCharmmIntel(class LAMMPS *); AngleCharmmIntel(class LAMMPS *);
virtual ~AngleCharmmIntel(); ~AngleCharmmIntel() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void init_style(); void init_style() override;
protected: protected:
FixIntel *fix; FixIntel *fix;

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@ -33,9 +33,9 @@ namespace LAMMPS_NS {
class AngleHarmonicIntel : public AngleHarmonic { class AngleHarmonicIntel : public AngleHarmonic {
public: public:
AngleHarmonicIntel(class LAMMPS *); AngleHarmonicIntel(class LAMMPS *);
virtual ~AngleHarmonicIntel(); ~AngleHarmonicIntel() override;
virtual void compute(int, int); void compute(int, int) override;
virtual void init_style(); void init_style() override;
protected: protected:
FixIntel *fix; FixIntel *fix;

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@ -38,10 +38,10 @@ class AngleCharmmKokkos : public AngleCharmm {
typedef EV_FLOAT value_type; typedef EV_FLOAT value_type;
AngleCharmmKokkos(class LAMMPS *); AngleCharmmKokkos(class LAMMPS *);
virtual ~AngleCharmmKokkos(); ~AngleCharmmKokkos() override;
void compute(int, int); void compute(int, int) override;
void coeff(int, char **); void coeff(int, char **) override;
void read_restart(FILE *); void read_restart(FILE *) override;
template<int NEWTON_BOND, int EVFLAG> template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
@ -82,7 +82,7 @@ class AngleCharmmKokkos : public AngleCharmm {
typename AT::t_ffloat_1d d_k_ub; typename AT::t_ffloat_1d d_k_ub;
typename AT::t_ffloat_1d d_r_ub; typename AT::t_ffloat_1d d_r_ub;
void allocate(); void allocate() override;
}; };
} }

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@ -40,10 +40,10 @@ class AngleClass2Kokkos : public AngleClass2 {
typedef EV_FLOAT value_type; typedef EV_FLOAT value_type;
AngleClass2Kokkos(class LAMMPS *); AngleClass2Kokkos(class LAMMPS *);
virtual ~AngleClass2Kokkos(); ~AngleClass2Kokkos() override;
void compute(int, int); void compute(int, int) override;
void coeff(int, char **); void coeff(int, char **) override;
void read_restart(FILE *); void read_restart(FILE *) override;
template<int NEWTON_BOND, int EVFLAG> template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION

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@ -39,10 +39,10 @@ class AngleCosineKokkos : public AngleCosine {
typedef EV_FLOAT value_type; typedef EV_FLOAT value_type;
AngleCosineKokkos(class LAMMPS *); AngleCosineKokkos(class LAMMPS *);
virtual ~AngleCosineKokkos(); ~AngleCosineKokkos() override;
void compute(int, int); void compute(int, int) override;
void coeff(int, char **); void coeff(int, char **) override;
void read_restart(FILE *); void read_restart(FILE *) override;
template<int NEWTON_BOND, int EVFLAG> template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
@ -78,7 +78,7 @@ class AngleCosineKokkos : public AngleCosine {
typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k; typename ArrayTypes<DeviceType>::tdual_ffloat_1d k_k;
typename ArrayTypes<DeviceType>::t_ffloat_1d d_k; typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
void allocate(); void allocate() override;
}; };
} }

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@ -39,10 +39,10 @@ class AngleHarmonicKokkos : public AngleHarmonic {
typedef EV_FLOAT value_type; typedef EV_FLOAT value_type;
AngleHarmonicKokkos(class LAMMPS *); AngleHarmonicKokkos(class LAMMPS *);
virtual ~AngleHarmonicKokkos(); ~AngleHarmonicKokkos() override;
void compute(int, int); void compute(int, int) override;
void coeff(int, char **); void coeff(int, char **) override;
void read_restart(FILE *); void read_restart(FILE *) override;
template<int NEWTON_BOND, int EVFLAG> template<int NEWTON_BOND, int EVFLAG>
KOKKOS_INLINE_FUNCTION KOKKOS_INLINE_FUNCTION
@ -81,7 +81,7 @@ class AngleHarmonicKokkos : public AngleHarmonic {
typename ArrayTypes<DeviceType>::t_ffloat_1d d_k; typename ArrayTypes<DeviceType>::t_ffloat_1d d_k;
typename ArrayTypes<DeviceType>::t_ffloat_1d d_theta0; typename ArrayTypes<DeviceType>::t_ffloat_1d d_theta0;
void allocate(); void allocate() override;
}; };
} }

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@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class AngleClass2P6 : public Angle { class AngleClass2P6 : public Angle {
public: public:
AngleClass2P6(class LAMMPS *); AngleClass2P6(class LAMMPS *);
virtual ~AngleClass2P6(); ~AngleClass2P6() 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, *k3, *k4, *k5, *k6; double *theta0, *k2, *k3, *k4, *k5, *k6;

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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class AngleCosineBuck6d : public Angle { class AngleCosineBuck6d : public Angle {
public: public:
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;

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@ -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;

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@ -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;

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@ -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;

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@ -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;

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@ -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;

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@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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);

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@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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>

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@ -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;

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@ -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;

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@ -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

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@ -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

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@ -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;