Apply override to Fix classes

This commit is contained in:
Richard Berger
2022-01-21 14:45:53 -05:00
parent f83271aa40
commit ff3f762499
316 changed files with 2246 additions and 2314 deletions

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@ -21,16 +21,15 @@ namespace LAMMPS_NS {
class FixNHAsphere : public FixNH {
public:
FixNHAsphere(class LAMMPS *, int, char **);
virtual ~FixNHAsphere() {}
void init();
void init() override;
protected:
double dtq;
class AtomVecEllipsoid *avec;
void nve_v();
void nve_x();
void nh_v_temp();
void nve_v() override;
void nve_x() override;
void nh_v_temp() override;
};
} // namespace LAMMPS_NS

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNPHAsphere : public FixNHAsphere {
public:
FixNPHAsphere(class LAMMPS *, int, char **);
~FixNPHAsphere() {}
};
} // namespace LAMMPS_NS

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNPTAsphere : public FixNHAsphere {
public:
FixNPTAsphere(class LAMMPS *, int, char **);
~FixNPTAsphere() {}
};
} // namespace LAMMPS_NS

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixNVEAsphere : public FixNVE {
public:
FixNVEAsphere(class LAMMPS *, int, char **);
void init();
void initial_integrate(int);
void final_integrate();
void init() override;
void initial_integrate(int) override;
void final_integrate() override;
private:
double dtq;

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@ -27,8 +27,8 @@ namespace LAMMPS_NS {
class FixNVEAsphereNoforce : public FixNVENoforce {
public:
FixNVEAsphereNoforce(class LAMMPS *, int, char **);
void initial_integrate(int);
void init();
void initial_integrate(int) override;
void init() override;
private:
double dtq;

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@ -27,11 +27,10 @@ namespace LAMMPS_NS {
class FixNVELine : public FixNVE {
public:
FixNVELine(class LAMMPS *, int, char **);
~FixNVELine() {}
int setmask();
void init();
void initial_integrate(int);
void final_integrate();
int setmask() override;
void init() override;
void initial_integrate(int) override;
void final_integrate() override;
private:
double MINUSPI, TWOPI;

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@ -27,11 +27,10 @@ namespace LAMMPS_NS {
class FixNVETri : public FixNVE {
public:
FixNVETri(class LAMMPS *, int, char **);
~FixNVETri() {}
int setmask();
void init();
void initial_integrate(int);
void final_integrate();
int setmask() override;
void init() override;
void initial_integrate(int) override;
void final_integrate() override;
private:
double dtq;

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNVTAsphere : public FixNHAsphere {
public:
FixNVTAsphere(class LAMMPS *, int, char **);
~FixNVTAsphere() {}
};
} // namespace LAMMPS_NS

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@ -30,26 +30,26 @@ namespace LAMMPS_NS {
class FixBocs : public Fix {
public:
FixBocs(class LAMMPS *, int, char **); // MRD NJD
virtual ~FixBocs(); // MRD NJD
int setmask();
virtual void init();
virtual void setup(int);
virtual void initial_integrate(int);
virtual void final_integrate();
void initial_integrate_respa(int, int, int);
void pre_force_respa(int, int, int);
void final_integrate_respa(int, int);
virtual void pre_exchange();
double compute_scalar();
virtual double compute_vector(int);
void write_restart(FILE *);
~FixBocs() override; // MRD NJD
int setmask() override;
void init() override;
void setup(int) override;
void initial_integrate(int) override;
void final_integrate() override;
void initial_integrate_respa(int, int, int) override;
void pre_force_respa(int, int, int) override;
void final_integrate_respa(int, int) override;
void pre_exchange() override;
double compute_scalar() override;
double compute_vector(int) override;
void write_restart(FILE *) override;
virtual int pack_restart_data(double *); // pack restart data
virtual void restart(char *);
int modify_param(int, char **);
void reset_target(double);
void reset_dt();
virtual void *extract(const char *, int &);
double memory_usage();
void restart(char *) override;
int modify_param(int, char **) override;
void reset_target(double) override;
void reset_dt() override;
void *extract(const char *, int &) override;
double memory_usage() override;
protected:
int dimension, which;

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@ -21,16 +21,15 @@ namespace LAMMPS_NS {
class FixNHBody : public FixNH {
public:
FixNHBody(class LAMMPS *, int, char **);
virtual ~FixNHBody() {}
void init();
void init() override;
protected:
double dtq;
class AtomVecBody *avec;
void nve_v();
void nve_x();
void nh_v_temp();
void nve_v() override;
void nve_x() override;
void nh_v_temp() override;
};
} // namespace LAMMPS_NS

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNPHBody : public FixNHBody {
public:
FixNPHBody(class LAMMPS *, int, char **);
~FixNPHBody() {}
};
} // namespace LAMMPS_NS

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNPTBody : public FixNHBody {
public:
FixNPTBody(class LAMMPS *, int, char **);
~FixNPTBody() {}
};
} // namespace LAMMPS_NS

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixNVEBody : public FixNVE {
public:
FixNVEBody(class LAMMPS *, int, char **);
void init();
void initial_integrate(int);
void final_integrate();
void init() override;
void initial_integrate(int) override;
void final_integrate() override;
private:
double dtq;

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNVTBody : public FixNHBody {
public:
FixNVTBody(class LAMMPS *, int, char **);
~FixNVTBody() {}
};
} // namespace LAMMPS_NS

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixWallBodyPolygon : public Fix {
public:
FixWallBodyPolygon(class LAMMPS *, int, char **);
virtual ~FixWallBodyPolygon();
int setmask();
void init();
void setup(int);
virtual void post_force(int);
void reset_dt();
~FixWallBodyPolygon() override;
int setmask() override;
void init() override;
void setup(int) override;
void post_force(int) override;
void reset_dt() override;
struct Contact {
int ibody, jbody; // body (i.e. atom) indices (not tags)

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixWallBodyPolyhedron : public Fix {
public:
FixWallBodyPolyhedron(class LAMMPS *, int, char **);
virtual ~FixWallBodyPolyhedron();
int setmask();
void init();
void setup(int);
virtual void post_force(int);
void reset_dt();
~FixWallBodyPolyhedron() override;
int setmask() override;
void init() override;
void setup(int) override;
void post_force(int) override;
void reset_dt() override;
struct Contact {
int ibody, jbody; // body (i.e. atom) indices (not tags)

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixBrownian : public FixBrownianBase {
public:
FixBrownian(class LAMMPS *, int, char **);
virtual ~FixBrownian(){};
void init();
void initial_integrate(int);
void init() override;
void initial_integrate(int) override;
private:
template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void initial_integrate_templated();

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixBrownianAsphere : public FixBrownianBase {
public:
FixBrownianAsphere(class LAMMPS *, int, char **);
virtual ~FixBrownianAsphere(){};
void initial_integrate(int);
void init();
void initial_integrate(int) override;
void init() override;
protected:
class AtomVecEllipsoid *avec;

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@ -21,10 +21,10 @@ namespace LAMMPS_NS {
class FixBrownianBase : public Fix {
public:
FixBrownianBase(class LAMMPS *, int, char **);
virtual ~FixBrownianBase();
void init();
int setmask();
void reset_dt();
~FixBrownianBase() override;
void init() override;
int setmask() override;
void reset_dt() override;
protected:
int seed; // RNG seed

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixBrownianSphere : public FixBrownianBase {
public:
FixBrownianSphere(class LAMMPS *, int, char **);
virtual ~FixBrownianSphere(){};
void init();
void initial_integrate(int);
void init() override;
void initial_integrate(int) override;
private:
template <int Tp_UNIFORM, int Tp_GAUSS, int Tp_2D> void initial_integrate_templated();

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@ -26,11 +26,11 @@ namespace LAMMPS_NS {
class FixPropelSelf : public Fix {
public:
FixPropelSelf(class LAMMPS *, int, char **);
virtual ~FixPropelSelf(){};
void init();
void post_force(int);
void setup(int);
int setmask();
void init() override;
void post_force(int) override;
void setup(int) override;
int setmask() override;
private:
double magnitude;

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixNVEDot : public FixNVE {
public:
FixNVEDot(class LAMMPS *, int, char **);
void init();
void initial_integrate(int);
void final_integrate();
void init() override;
void initial_integrate(int) override;
void final_integrate() override;
private:
double dt, dthlf, dthlfm;

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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class FixNVEDotcLangevin : public FixNVE {
public:
FixNVEDotcLangevin(class LAMMPS *, int, char **);
virtual ~FixNVEDotcLangevin();
void init();
void initial_integrate(int);
void final_integrate();
~FixNVEDotcLangevin() override;
void init() override;
void initial_integrate(int) override;
void final_integrate() override;
private:
double dt, dthlf, dthlfm, dtqrt;

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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixWallColloid : public FixWall {
public:
FixWallColloid(class LAMMPS *, int, char **);
void init();
void precompute(int);
void wall_particle(int, int, double);
void init() override;
void precompute(int) override;
void wall_particle(int, int, double) override;
private:
double coeff1[6], coeff2[6], coeff3[6], coeff4[6];

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@ -27,22 +27,22 @@ namespace LAMMPS_NS {
class FixPolarizeBEMGMRES : public Fix {
public:
FixPolarizeBEMGMRES(class LAMMPS *, int, char **);
~FixPolarizeBEMGMRES();
virtual int setmask();
virtual void init();
virtual void setup(int);
virtual void pre_force(int);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
virtual double compute_vector(int);
~FixPolarizeBEMGMRES() override;
int setmask() override;
void init() override;
void setup(int) override;
void pre_force(int) override;
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;
int pack_exchange(int, double *) override;
int unpack_exchange(int, double *) override;
double compute_vector(int) override;
int modify_param(int, char **);
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
void set_arrays(int);
int modify_param(int, char **) override;
double memory_usage() override;
void grow_arrays(int) override;
void copy_arrays(int, int, int) override;
void set_arrays(int) override;
virtual void allocate();
virtual void deallocate();

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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class FixPolarizeBEMICC : public Fix {
public:
FixPolarizeBEMICC(class LAMMPS *, int, char **);
~FixPolarizeBEMICC() = default;
virtual int setmask();
virtual void init();
virtual void setup(int);
virtual void pre_force(int);
virtual double compute_vector(int);
int modify_param(int, char **);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
int setmask() override;
void init() override;
void setup(int) override;
void pre_force(int) override;
double compute_vector(int) override;
int modify_param(int, char **) override;
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;
virtual void compute_induced_charges();
void set_dielectric_params(double, double, double, double, int, double);

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@ -27,25 +27,25 @@ namespace LAMMPS_NS {
class FixPolarizeFunctional : public Fix {
public:
FixPolarizeFunctional(class LAMMPS *, int, char **);
~FixPolarizeFunctional();
int setmask();
void init();
void init_list(int, class NeighList *);
void setup(int);
void setup_pre_force(int vflag);
void pre_force(int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
~FixPolarizeFunctional() override;
int setmask() override;
void init() override;
void init_list(int, class NeighList *) override;
void setup(int) override;
void setup_pre_force(int vflag) override;
void pre_force(int) override;
int pack_exchange(int, double *) override;
int unpack_exchange(int, double *) override;
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;
int modify_param(int, char **);
double memory_usage();
int modify_param(int, char **) override;
double memory_usage() override;
void allocate();
void deallocate();
void grow_arrays(int);
void copy_arrays(int, int, int);
void set_arrays(int);
void grow_arrays(int) override;
void copy_arrays(int, int, int) override;
void set_arrays(int) override;
protected:
int nmax;

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixSAEDVTK : public Fix {
public:
FixSAEDVTK(class LAMMPS *, int, char **);
~FixSAEDVTK();
int setmask();
void init();
void setup(int);
void end_of_step();
double compute_vector(int);
~FixSAEDVTK() override;
int setmask() override;
void init() override;
void setup(int) override;
void end_of_step() override;
double compute_vector(int) override;
void reset_timestep(bigint);
private:

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@ -27,10 +27,9 @@ namespace LAMMPS_NS {
class FixEDPDSource : public Fix {
public:
FixEDPDSource(class LAMMPS *, int, char **);
~FixEDPDSource() = default;
int setmask();
void init();
void post_force(int);
int setmask() override;
void init() override;
void post_force(int) override;
protected:
int option;

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@ -27,12 +27,11 @@ namespace LAMMPS_NS {
class FixMvvDPD : public Fix {
public:
FixMvvDPD(class LAMMPS *, int, char **);
virtual ~FixMvvDPD() {}
int setmask();
virtual void init();
virtual void initial_integrate(int);
virtual void final_integrate();
virtual void reset_dt();
int setmask() override;
void init() override;
void initial_integrate(int) override;
void final_integrate() override;
void reset_dt() override;
protected:
double dtv, dtf;

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@ -27,12 +27,11 @@ namespace LAMMPS_NS {
class FixMvvEDPD : public Fix {
public:
FixMvvEDPD(class LAMMPS *, int, char **);
virtual ~FixMvvEDPD() {}
int setmask();
virtual void init();
virtual void initial_integrate(int);
virtual void final_integrate();
virtual void reset_dt();
int setmask() override;
void init() override;
void initial_integrate(int) override;
void final_integrate() override;
void reset_dt() override;
protected:
double dtv, dtf;

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@ -27,12 +27,11 @@ namespace LAMMPS_NS {
class FixMvvTDPD : public Fix {
public:
FixMvvTDPD(class LAMMPS *, int, char **);
virtual ~FixMvvTDPD() {}
int setmask();
virtual void init();
virtual void initial_integrate(int);
virtual void final_integrate();
virtual void reset_dt();
int setmask() override;
void init() override;
void initial_integrate(int) override;
void final_integrate() override;
void reset_dt() override;
protected:
double dtv, dtf;

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@ -27,10 +27,9 @@ namespace LAMMPS_NS {
class FixTDPDSource : public Fix {
public:
FixTDPDSource(class LAMMPS *, int, char **);
~FixTDPDSource() = default;
int setmask();
void init();
void post_force(int);
int setmask() override;
void init() override;
void post_force(int) override;
protected:
int option;

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@ -27,10 +27,9 @@ namespace LAMMPS_NS {
class FixDPDenergy : public Fix {
public:
FixDPDenergy(class LAMMPS *, int, char **);
virtual ~FixDPDenergy() {}
int setmask();
virtual void initial_integrate(int);
virtual void final_integrate();
int setmask() override;
void initial_integrate(int) override;
void final_integrate() override;
protected:
class PairDPDfdtEnergy *pairDPDE;

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@ -27,11 +27,10 @@ namespace LAMMPS_NS {
class FixEOScv : public Fix {
public:
FixEOScv(class LAMMPS *, int, char **);
virtual ~FixEOScv() {}
int setmask();
virtual void init();
virtual void post_integrate();
virtual void end_of_step();
int setmask() override;
void init() override;
void post_integrate() override;
void end_of_step() override;
protected:
double cvEOS;

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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class FixEOStable : public Fix {
public:
FixEOStable(class LAMMPS *, int, char **);
virtual ~FixEOStable();
int setmask();
virtual void init();
virtual void post_integrate();
virtual void end_of_step();
~FixEOStable() override;
int setmask() override;
void init() override;
void post_integrate() override;
void end_of_step() override;
void energy_lookup(double, double &);
void temperature_lookup(double, double &);

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixEOStableRX : public Fix {
public:
FixEOStableRX(class LAMMPS *, int, char **);
virtual ~FixEOStableRX();
int setmask();
void setup(int);
virtual void init();
virtual void post_integrate();
virtual void end_of_step();
~FixEOStableRX() override;
int setmask() override;
void setup(int) override;
void init() override;
void post_integrate() override;
void end_of_step() override;
void energy_lookup(int, double, double &);
void temperature_lookup(int, double, double &);
@ -69,10 +69,10 @@ class FixEOStableRX : public Fix {
double *dHf, *energyCorr, *tempCorrCoeff, *moleculeCorrCoeff;
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;
int *eosSpecies;
int ncolumn;

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@ -30,19 +30,19 @@ enum { ODE_LAMMPS_RK4, ODE_LAMMPS_RKF45 };
class FixRX : public Fix {
public:
FixRX(class LAMMPS *, int, char **);
~FixRX();
int setmask();
void post_constructor();
virtual void init();
void init_list(int, class NeighList *);
virtual void setup_pre_force(int);
virtual void pre_force(int);
~FixRX() override;
int setmask() override;
void post_constructor() override;
void init() override;
void init_list(int, class NeighList *) override;
void setup_pre_force(int) override;
void pre_force(int) override;
protected:
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;
class NeighList *list;

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@ -30,14 +30,14 @@ class FixShardlow : public Fix {
class NeighList *list; // The SSA specific neighbor list
FixShardlow(class LAMMPS *, int, char **);
~FixShardlow();
int setmask();
virtual void init();
virtual void init_list(int, class NeighList *);
virtual void setup(int);
virtual void initial_integrate(int);
~FixShardlow() override;
int setmask() override;
void init() override;
void init_list(int, class NeighList *) override;
void setup(int) override;
void initial_integrate(int) override;
double memory_usage();
double memory_usage() override;
#ifdef DEBUG_SSA_PAIR_CT
int counters[2][3];
@ -45,10 +45,10 @@ class FixShardlow : public Fix {
#endif
protected:
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;
class PairDPDfdt *pairDPD;
class PairDPDfdtEnergy *pairDPDE;

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@ -27,27 +27,27 @@ namespace LAMMPS_NS {
class FixMesoMove : public Fix {
public:
FixMesoMove(class LAMMPS *, int, char **);
~FixMesoMove();
int setmask();
void init();
void setup_pre_force(int);
void initial_integrate(int);
void final_integrate();
~FixMesoMove() override;
int setmask() override;
void init() override;
void setup_pre_force(int) override;
void initial_integrate(int) override;
void final_integrate() override;
double memory_usage();
void write_restart(FILE *);
void restart(char *);
void grow_arrays(int);
void copy_arrays(int, int, int);
void set_arrays(int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int maxsize_restart();
int size_restart(int);
double memory_usage() override;
void write_restart(FILE *) override;
void restart(char *) override;
void grow_arrays(int) override;
void copy_arrays(int, int, int) override;
void set_arrays(int) override;
int pack_exchange(int, double *) override;
int unpack_exchange(int, double *) override;
int pack_restart(int, double *) override;
void unpack_restart(int, int) override;
int maxsize_restart() override;
int size_restart(int) override;
void reset_dt();
void reset_dt() override;
private:
char *xvarstr, *yvarstr, *zvarstr, *vxvarstr, *vyvarstr, *vzvarstr;

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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class FixRigidMeso : public FixRigid {
public:
FixRigidMeso(class LAMMPS *, int, char **);
~FixRigidMeso();
int setmask();
void setup(int);
void initial_integrate(int);
void final_integrate();
double compute_scalar() { return 0.0; }
double compute_array(int, int);
~FixRigidMeso() override;
int setmask() override;
void setup(int) override;
void initial_integrate(int) override;
void final_integrate() override;
double compute_scalar() override { return 0.0; }
double compute_array(int, int) override;
protected:
void set_xv();

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@ -36,17 +36,17 @@ class FixDrude : public Fix {
bool is_reduced;
FixDrude(class LAMMPS *, int, char **);
virtual ~FixDrude();
int setmask();
void init();
~FixDrude() override;
int setmask() override;
void init() override;
void grow_arrays(int nmax);
void copy_arrays(int i, int j, int delflag);
void set_arrays(int i);
int pack_exchange(int i, double *buf);
int unpack_exchange(int nlocal, double *buf);
int pack_border(int n, int *list, double *buf);
int unpack_border(int n, int first, double *buf);
void grow_arrays(int nmax) override;
void copy_arrays(int i, int j, int delflag) override;
void set_arrays(int i) override;
int pack_exchange(int i, double *buf) override;
int unpack_exchange(int nlocal, double *buf) override;
int pack_border(int n, int *list, double *buf) override;
int unpack_border(int n, int first, double *buf) override;
private:
int rebuildflag;
@ -55,7 +55,7 @@ class FixDrude : public Fix {
void build_drudeid();
static void ring_search_drudeid(int size, char *cbuf, void *ptr);
static void ring_build_partner(int size, char *cbuf, void *ptr);
void rebuild_special();
void rebuild_special() override;
static void ring_remove_drude(int size, char *cbuf, void *ptr);
static void ring_add_drude(int size, char *cbuf, void *ptr);
static void ring_copy_drude(int size, char *cbuf, void *ptr);

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@ -28,16 +28,16 @@ namespace LAMMPS_NS {
template <bool inverse> class FixDrudeTransform: public Fix {
public:
FixDrudeTransform(class LAMMPS *, int, char **);
~FixDrudeTransform();
int setmask();
void init();
void setup(int vflag);
~FixDrudeTransform() override;
int setmask() override;
void init() override;
void setup(int vflag) override;
void reduced_to_real();
void real_to_reduced();
void initial_integrate(int vflag);
void final_integrate();
int pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc);
void unpack_forward_comm(int n, int first, double *buf);
void initial_integrate(int vflag) override;
void final_integrate() override;
int pack_forward_comm(int n, int *list, double *buf, int pbc_flag, int *pbc) override;
void unpack_forward_comm(int n, int first, double *buf) override;
protected:
double *mcoeff;

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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class FixLangevinDrude : public Fix {
public:
FixLangevinDrude(class LAMMPS *, int, char **);
virtual ~FixLangevinDrude();
int setmask();
void init();
void setup(int vflag);
virtual void post_force(int vflag);
void reset_target(double);
virtual void *extract(const char *, int &);
int pack_reverse_comm(int, int, double *);
void unpack_reverse_comm(int, int *, double *);
int modify_param(int, char **);
~FixLangevinDrude() override;
int setmask() override;
void init() override;
void setup(int vflag) override;
void post_force(int vflag) override;
void reset_target(double) override;
void *extract(const char *, int &) override;
int pack_reverse_comm(int, int, double *) override;
void unpack_reverse_comm(int, int *, double *) override;
int modify_param(int, char **) override;
protected:
double t_start_core, t_period_core, t_target_core;

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@ -21,25 +21,25 @@ namespace LAMMPS_NS {
class FixTGNHDrude : public Fix {
public:
FixTGNHDrude(class LAMMPS *, int, char **);
virtual ~FixTGNHDrude();
int setmask();
virtual void init();
virtual void setup(int);
virtual void initial_integrate(int);
virtual void final_integrate();
void pre_force_respa(int, int, int);
void initial_integrate_respa(int, int, int);
void final_integrate_respa(int, int);
virtual void pre_exchange();
double compute_scalar();
virtual double compute_vector(int);
void write_restart(FILE *);
~FixTGNHDrude() override;
int setmask() override;
void init() override;
void setup(int) override;
void initial_integrate(int) override;
void final_integrate() override;
void pre_force_respa(int, int, int) override;
void initial_integrate_respa(int, int, int) override;
void final_integrate_respa(int, int) override;
void pre_exchange() override;
double compute_scalar() override;
double compute_vector(int) override;
void write_restart(FILE *) override;
virtual int pack_restart_data(double *); // pack restart data
virtual void restart(char *);
int modify_param(int, char **);
void reset_target(double);
void reset_dt();
double memory_usage();
void restart(char *) override;
int modify_param(int, char **) override;
void reset_target(double) override;
void reset_dt() override;
double memory_usage() override;
protected:
int dimension, which;

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixTGNPTDrude : public FixTGNHDrude {
public:
FixTGNPTDrude(class LAMMPS *, int, char **);
~FixTGNPTDrude() {}
};
} // namespace LAMMPS_NS

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixTGNVTDrude : public FixTGNHDrude {
public:
FixTGNVTDrude(class LAMMPS *, int, char **);
~FixTGNVTDrude() {}
};
} // namespace LAMMPS_NS

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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class FixLangevinEff : public FixLangevin {
public:
FixLangevinEff(class LAMMPS *, int, char **);
~FixLangevinEff();
void end_of_step();
double compute_scalar();
void post_force(int);
~FixLangevinEff() override;
void end_of_step() override;
double compute_scalar() override;
void post_force(int) override;
private:
double *erforcelangevin;

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@ -21,12 +21,11 @@ namespace LAMMPS_NS {
class FixNHEff : public FixNH {
public:
FixNHEff(class LAMMPS *, int, char **);
virtual ~FixNHEff() {}
protected:
void nve_v();
void nve_x();
virtual void nh_v_temp();
void nve_v() override;
void nve_x() override;
void nh_v_temp() override;
};
} // namespace LAMMPS_NS

View File

@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNPHEff : public FixNHEff {
public:
FixNPHEff(class LAMMPS *, int, char **);
~FixNPHEff() {}
};
} // namespace LAMMPS_NS

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNPTEff : public FixNHEff {
public:
FixNPTEff(class LAMMPS *, int, char **);
~FixNPTEff() {}
};
} // namespace LAMMPS_NS

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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class FixNVEEff : public Fix {
public:
FixNVEEff(class LAMMPS *, int, char **);
int setmask();
virtual void init();
virtual void initial_integrate(int);
virtual void final_integrate();
void initial_integrate_respa(int, int, int);
void final_integrate_respa(int, int);
void reset_dt();
int setmask() override;
void init() override;
void initial_integrate(int) override;
void final_integrate() override;
void initial_integrate_respa(int, int, int) override;
void final_integrate_respa(int, int) override;
void reset_dt() override;
protected:
double dtv, dtf;

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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
class FixNVTEff : public FixNHEff {
public:
FixNVTEff(class LAMMPS *, int, char **);
~FixNVTEff() {}
};
} // namespace LAMMPS_NS

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@ -27,13 +27,12 @@ namespace LAMMPS_NS {
class FixNVTSllodEff : public FixNHEff {
public:
FixNVTSllodEff(class LAMMPS *, int, char **);
~FixNVTSllodEff() {}
void init();
void init() override;
private:
int nondeformbias;
void nh_v_temp();
void nh_v_temp() override;
};
} // namespace LAMMPS_NS

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@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class FixTempRescaleEff : public Fix {
public:
FixTempRescaleEff(class LAMMPS *, int, char **);
virtual ~FixTempRescaleEff();
int setmask();
void init();
virtual void end_of_step();
int modify_param(int, char **);
void reset_target(double);
double compute_scalar();
~FixTempRescaleEff() override;
int setmask() override;
void init() override;
void end_of_step() override;
int modify_param(int, char **) override;
void reset_target(double) override;
double compute_scalar() override;
protected:
int which;

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@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class FixAddTorque : public Fix {
public:
FixAddTorque(class LAMMPS *, int, char **);
~FixAddTorque();
int setmask();
void init();
void setup(int);
void min_setup(int);
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
double compute_scalar();
double compute_vector(int);
~FixAddTorque() override;
int setmask() override;
void init() override;
void setup(int) override;
void min_setup(int) override;
void post_force(int) override;
void post_force_respa(int, int, int) override;
void min_post_force(int) override;
double compute_scalar() override;
double compute_vector(int) override;
private:
double xvalue, yvalue, zvalue;

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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class FixAveCorrelateLong : public Fix {
public:
FixAveCorrelateLong(class LAMMPS *, int, char **);
~FixAveCorrelateLong();
int setmask();
void init();
void setup(int);
void end_of_step();
~FixAveCorrelateLong() override;
int setmask() override;
void init() override;
void setup(int) override;
void end_of_step() override;
void write_restart(FILE *);
void restart(char *);
double memory_usage();
void write_restart(FILE *) override;
void restart(char *) override;
double memory_usage() override;
double *t; // Time steps for result arrays
double **f; // Result arrays

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixController : public Fix {
public:
FixController(class LAMMPS *, int, char **);
~FixController();
int setmask();
void init();
void end_of_step();
void reset_dt();
double compute_vector(int);
~FixController() override;
int setmask() override;
void init() override;
void end_of_step() override;
void reset_dt() override;
double compute_vector(int) override;
private:
double kp, ki, kd, alpha, tau;

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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixDrag : public Fix {
public:
FixDrag(class LAMMPS *, int, char **);
int setmask();
void init();
void setup(int);
void post_force(int);
void post_force_respa(int, int, int);
double compute_vector(int);
int setmask() override;
void init() override;
void setup(int) override;
void post_force(int) override;
void post_force_respa(int, int, int) override;
double compute_vector(int) override;
private:
double xc, yc, zc;

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@ -32,12 +32,12 @@ namespace LAMMPS_NS {
class FixElectronStopping : public Fix {
public:
FixElectronStopping(class LAMMPS *, int, char **);
~FixElectronStopping();
int setmask();
void init();
void post_force(int);
void init_list(int, class NeighList *);
double compute_scalar();
~FixElectronStopping() override;
int setmask() override;
void init() override;
void post_force(int) override;
void init_list(int, class NeighList *) override;
double compute_scalar() override;
private:
void read_table(const char *);

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@ -32,13 +32,13 @@ namespace LAMMPS_NS {
class FixElectronStoppingFit : public Fix {
public:
FixElectronStoppingFit(class LAMMPS *, int, char **);
~FixElectronStoppingFit();
int setmask();
void init();
void setup(int);
void post_force(int);
void post_force_respa(int, int, int);
double compute_scalar();
~FixElectronStoppingFit() override;
int setmask() override;
void init() override;
void setup(int) override;
void post_force(int) override;
void post_force_respa(int, int, int) override;
double compute_scalar() override;
private:
double *energy_coh_in, *v_min_sq, *v_max_sq, *drag_fac_in_1, *drag_fac_in_2, *drag_fac_1,

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@ -27,22 +27,22 @@ namespace LAMMPS_NS {
class FixFFL : public Fix {
public:
FixFFL(class LAMMPS *, int, char **);
virtual ~FixFFL();
int setmask();
void init();
void setup(int);
~FixFFL() override;
int setmask() override;
void init() override;
void setup(int) override;
void ffl_integrate();
void initial_integrate_respa(int vflag, int ilevel, int iloop);
void final_integrate_respa(int ilevel, int iloop);
void initial_integrate(int vflag);
void final_integrate();
double compute_scalar();
void reset_target(double);
virtual void reset_dt();
double memory_usage();
void grow_arrays(int);
void initial_integrate_respa(int vflag, int ilevel, int iloop) override;
void final_integrate_respa(int ilevel, int iloop) override;
void initial_integrate(int vflag) override;
void final_integrate() override;
double compute_scalar() override;
void reset_target(double) override;
void reset_dt() override;
double memory_usage() override;
void grow_arrays(int) override;
virtual void *extract(const char *, int &);
void *extract(const char *, int &) override;
void init_ffl();

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@ -32,31 +32,31 @@ namespace LAMMPS_NS {
class FixFilterCorotate : public Fix {
public:
FixFilterCorotate(class LAMMPS *, int, char **);
~FixFilterCorotate();
void setup(int);
void setup_pre_neighbor();
void pre_neighbor();
void setup_pre_force_respa(int, int);
~FixFilterCorotate() override;
void setup(int) override;
void setup_pre_neighbor() override;
void pre_neighbor() override;
void setup_pre_force_respa(int, int) override;
// void setup_post_force_respa(int,int);
void pre_force_respa(int, int, int);
void post_force_respa(int, int, int);
void pre_force_respa(int, int, int) override;
void post_force_respa(int, int, int) override;
void init();
int setmask();
void init() override;
int setmask() override;
double compute_array(int, int);
double compute_array(int, int) override;
int pack_forward_comm(int, int *, double *, int, int *);
void unpack_forward_comm(int, int, double *);
void grow_arrays(int);
double memory_usage();
int pack_forward_comm(int, int *, double *, int, int *) override;
void unpack_forward_comm(int, int, double *) override;
void grow_arrays(int) override;
double memory_usage() override;
void copy_arrays(int, int, int);
void set_arrays(int);
void update_arrays(int, int);
void copy_arrays(int, int, int) override;
void set_arrays(int) override;
void update_arrays(int, int) override;
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_exchange(int, double *) override;
int unpack_exchange(int, double *) override;
protected:
int me, nprocs;

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@ -29,13 +29,13 @@ namespace LAMMPS_NS {
class FixFlowGauss : public Fix {
public:
FixFlowGauss(class LAMMPS *, int, char **);
int setmask();
void init();
void setup(int);
void post_force(int);
void post_force_respa(int, int, int);
double compute_scalar();
double compute_vector(int n);
int setmask() override;
void init() override;
void setup(int) override;
void post_force(int) override;
void post_force_respa(int, int, int) override;
double compute_scalar() override;
double compute_vector(int n) override;
protected:
int dimension;

View File

@ -27,25 +27,25 @@ namespace LAMMPS_NS {
class FixGLD : public Fix {
public:
FixGLD(class LAMMPS *, int, char **);
virtual ~FixGLD();
int setmask();
virtual void init();
virtual void initial_integrate(int);
virtual void final_integrate();
virtual void initial_integrate_respa(int, int, int);
virtual void final_integrate_respa(int, int);
void reset_target(double);
virtual void reset_dt();
~FixGLD() override;
int setmask() override;
void init() override;
void initial_integrate(int) override;
void final_integrate() override;
void initial_integrate_respa(int, int, int) override;
void final_integrate_respa(int, int) override;
void reset_target(double) override;
void reset_dt() override;
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
double memory_usage() override;
void grow_arrays(int) override;
void copy_arrays(int, int, int) override;
int pack_exchange(int, double *) override;
int unpack_exchange(int, double *) override;
int pack_restart(int, double *) override;
void unpack_restart(int, int) override;
int size_restart(int) override;
int maxsize_restart() override;
void init_s_gld();
protected:

View File

@ -27,30 +27,30 @@ namespace LAMMPS_NS {
class FixGLE : public Fix {
public:
FixGLE(class LAMMPS *, int, char **);
virtual ~FixGLE();
int setmask();
void init();
void setup(int);
~FixGLE() override;
int setmask() override;
void init() override;
void setup(int) override;
void gle_integrate();
void initial_integrate_respa(int vflag, int ilevel, int iloop);
void final_integrate_respa(int ilevel, int iloop);
void initial_integrate(int vflag);
void final_integrate();
double compute_scalar();
void reset_target(double);
virtual void reset_dt();
void initial_integrate_respa(int vflag, int ilevel, int iloop) override;
void final_integrate_respa(int ilevel, int iloop) override;
void initial_integrate(int vflag) override;
void final_integrate() override;
double compute_scalar() override;
void reset_target(double) override;
void reset_dt() override;
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
double memory_usage() override;
void grow_arrays(int) override;
void copy_arrays(int, int, int) override;
int pack_exchange(int, double *) override;
int unpack_exchange(int, double *) override;
int pack_restart(int, double *) override;
void unpack_restart(int, int) override;
int size_restart(int) override;
int maxsize_restart() override;
virtual void *extract(const char *, int &);
void *extract(const char *, int &) override;
void init_gle();
void init_gles();

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class FixMomentumChunk : public Fix {
public:
FixMomentumChunk(class LAMMPS *, int, char **);
virtual ~FixMomentumChunk();
int setmask();
void init();
void end_of_step();
void post_run();
~FixMomentumChunk() override;
int setmask() override;
void init() override;
void end_of_step() override;
void post_run() override;
protected:
std::string id_chunk, id_com, id_vcm, id_omega;

View File

@ -27,27 +27,27 @@ namespace LAMMPS_NS {
class FixNPTCauchy : public Fix {
public:
FixNPTCauchy(class LAMMPS *, int, char **);
virtual void post_constructor();
virtual ~FixNPTCauchy();
int setmask();
virtual void init();
virtual void setup(int);
virtual void initial_integrate(int);
virtual void final_integrate();
void initial_integrate_respa(int, int, int);
void pre_force_respa(int, int, int);
void final_integrate_respa(int, int);
virtual void pre_exchange();
double compute_scalar();
virtual double compute_vector(int);
void write_restart(FILE *);
void post_constructor() override;
~FixNPTCauchy() override;
int setmask() override;
void init() override;
void setup(int) override;
void initial_integrate(int) override;
void final_integrate() override;
void initial_integrate_respa(int, int, int) override;
void pre_force_respa(int, int, int) override;
void final_integrate_respa(int, int) override;
void pre_exchange() override;
double compute_scalar() override;
double compute_vector(int) override;
void write_restart(FILE *) override;
virtual int pack_restart_data(double *); // pack restart data
virtual void restart(char *);
int modify_param(int, char **);
void reset_target(double);
void reset_dt();
virtual void *extract(const char *, int &);
double memory_usage();
void restart(char *) override;
int modify_param(int, char **) override;
void reset_target(double) override;
void reset_dt() override;
void *extract(const char *, int &) override;
double memory_usage() override;
protected:
int dimension, which;

View File

@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class FixNumDiff : public Fix {
public:
FixNumDiff(class LAMMPS *, int, char **);
~FixNumDiff();
int setmask();
void init();
void setup(int);
void min_setup(int);
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
double memory_usage();
~FixNumDiff() override;
int setmask() override;
void init() override;
void setup(int) override;
void min_setup(int) override;
void post_force(int) override;
void post_force_respa(int, int, int) override;
void min_post_force(int) override;
double memory_usage() override;
private:
double delta;

View File

@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class FixNVK : public Fix {
public:
FixNVK(class LAMMPS *, int, char **);
virtual ~FixNVK() {}
int setmask();
virtual void init();
virtual void initial_integrate(int);
virtual void final_integrate();
virtual void initial_integrate_respa(int, int, int);
virtual void final_integrate_respa(int, int);
virtual void reset_dt();
int setmask() override;
void init() override;
void initial_integrate(int) override;
void final_integrate() override;
void initial_integrate_respa(int, int, int) override;
void final_integrate_respa(int, int) override;
void reset_dt() override;
protected:
double dtv, dtf;

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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
class FixOneWay : public Fix {
public:
FixOneWay(class LAMMPS *, int, char **);
virtual ~FixOneWay();
int setmask();
virtual void init();
virtual void end_of_step();
~FixOneWay() override;
int setmask() override;
void init() override;
void end_of_step() override;
protected:
int direction;

View File

@ -27,25 +27,25 @@ namespace LAMMPS_NS {
class FixPAFI : public Fix {
public:
FixPAFI(class LAMMPS *, int, char **);
virtual ~FixPAFI();
int setmask();
virtual void init();
~FixPAFI() override;
int setmask() override;
void init() override;
void setup(int);
void min_setup(int);
virtual void post_force(int);
void setup(int) override;
void min_setup(int) override;
void post_force(int) override;
void post_force_respa(int, int, int);
void min_post_force(int);
double compute_vector(int);
void post_force_respa(int, int, int) override;
void min_post_force(int) override;
double compute_vector(int) override;
// nve
virtual void initial_integrate(int);
virtual void final_integrate();
virtual void initial_integrate_respa(int, int, int);
virtual void final_integrate_respa(int, int);
virtual void reset_dt();
void initial_integrate(int) override;
void final_integrate() override;
void initial_integrate_respa(int, int, int) override;
void final_integrate_respa(int, int) override;
void reset_dt() override;
double memory_usage();
double memory_usage() override;
protected:
int varflag, icompute;

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@ -27,32 +27,31 @@ class FixRhok : public Fix {
// Constructor: all the parameters to this fix specified in
// the LAMMPS input get passed in
FixRhok(LAMMPS *inLMP, int inArgc, char **inArgv);
virtual ~FixRhok(){};
// Methods that this fix implements
// --------------------------------
// Tells LAMMPS where this fix should act
int setmask();
int setmask() override;
// Initializes the fix at the beginning of a run
void init();
void init() override;
// Initial application of the fix to a system (when doing MD / minimization)
void setup(int inVFlag);
void min_setup(int inVFlag);
void setup(int inVFlag) override;
void min_setup(int inVFlag) override;
// Modify the forces calculated in the main force loop, either when
// doing usual MD, RESPA MD or minimization
void post_force(int inVFlag);
void post_force_respa(int inVFlag, int inILevel, int inILoop);
void min_post_force(int inVFlag);
void post_force(int inVFlag) override;
void post_force_respa(int inVFlag, int inILevel, int inILoop) override;
void min_post_force(int inVFlag) override;
// Compute the change in the potential energy induced by this fix
double compute_scalar();
double compute_scalar() override;
// Compute the ith component of the vector associated with this fix
double compute_vector(int inI);
double compute_vector(int inI) override;
private:
// RESPA boilerplate

View File

@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class FixSMD : public Fix {
public:
FixSMD(class LAMMPS *, int, char **);
int setmask();
void init();
void setup(int);
void post_force(int);
void post_force_respa(int, int, int);
double compute_vector(int);
int setmask() override;
void init() override;
void setup(int) override;
void post_force(int) override;
void post_force_respa(int, int, int) override;
double compute_vector(int) override;
void write_restart(FILE *);
void restart(char *);
void write_restart(FILE *) override;
void restart(char *) override;
private:
double xc, yc, zc, xn, yn, zn, r0;

View File

@ -27,14 +27,14 @@ namespace LAMMPS_NS {
class FixSpringRG : public Fix {
public:
FixSpringRG(class LAMMPS *, int, char **);
int setmask();
void init();
void setup(int);
void post_force(int);
void post_force_respa(int, int, int);
void write_restart(FILE *);
void restart(char *);
double compute_scalar();
int setmask() override;
void init() override;
void setup(int) override;
void post_force(int) override;
void post_force_respa(int, int, int) override;
void write_restart(FILE *) override;
void restart(char *) override;
double compute_scalar() override;
private:
int ilevel_respa, rg0_flag;

View File

@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class FixTempCSLD : public Fix {
public:
FixTempCSLD(class LAMMPS *, int, char **);
~FixTempCSLD();
int setmask();
void init();
void end_of_step();
int modify_param(int, char **);
void reset_target(double);
virtual double compute_scalar();
void write_restart(FILE *);
void restart(char *buf);
virtual void *extract(const char *, int &);
~FixTempCSLD() override;
int setmask() override;
void init() override;
void end_of_step() override;
int modify_param(int, char **) override;
void reset_target(double) override;
double compute_scalar() override;
void write_restart(FILE *) override;
void restart(char *buf) override;
void *extract(const char *, int &) override;
private:
double t_start, t_stop, t_period, t_target;

View File

@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class FixTempCSVR : public Fix {
public:
FixTempCSVR(class LAMMPS *, int, char **);
~FixTempCSVR();
int setmask();
void init();
void end_of_step();
int modify_param(int, char **);
void reset_target(double);
virtual double compute_scalar();
void write_restart(FILE *);
void restart(char *buf);
virtual void *extract(const char *, int &);
~FixTempCSVR() override;
int setmask() override;
void init() override;
void end_of_step() override;
int modify_param(int, char **) override;
void reset_target(double) override;
double compute_scalar() override;
void write_restart(FILE *) override;
void restart(char *buf) override;
void *extract(const char *, int &) override;
private:
double t_start, t_stop, t_period, t_target;

View File

@ -34,27 +34,27 @@ namespace LAMMPS_NS {
class FixTISpring : public Fix {
public:
FixTISpring(class LAMMPS *, int, char **);
~FixTISpring();
int setmask();
void init();
void setup(int);
void min_setup(int);
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
void initial_integrate(int);
double compute_scalar();
double compute_vector(int);
~FixTISpring() override;
int setmask() override;
void init() override;
void setup(int) override;
void min_setup(int) override;
void post_force(int) override;
void post_force_respa(int, int, int) override;
void min_post_force(int) override;
void initial_integrate(int) override;
double compute_scalar() override;
double compute_vector(int) override;
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
double memory_usage() override;
void grow_arrays(int) override;
void copy_arrays(int, int, int) override;
int pack_exchange(int, double *) override;
int unpack_exchange(int, double *) override;
int pack_restart(int, double *) override;
void unpack_restart(int, int) override;
int size_restart(int) override;
int maxsize_restart() override;
private:
double switch_func(double); // Switching function.

View File

@ -27,18 +27,18 @@ namespace LAMMPS_NS {
class FixTMD : public Fix {
public:
FixTMD(class LAMMPS *, int, char **);
~FixTMD();
int setmask();
void init();
void initial_integrate(int);
void initial_integrate_respa(int, int, int);
~FixTMD() override;
int setmask() override;
void init() override;
void initial_integrate(int) override;
void initial_integrate_respa(int, int, int) override;
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
void reset_dt();
double memory_usage() override;
void grow_arrays(int) override;
void copy_arrays(int, int, int) override;
int pack_exchange(int, double *) override;
int unpack_exchange(int, double *) override;
void reset_dt() override;
private:
int me;

View File

@ -28,26 +28,26 @@ namespace LAMMPS_NS {
class FixTTM : public Fix {
public:
FixTTM(class LAMMPS *, int, char **);
virtual ~FixTTM();
virtual void post_constructor();
int setmask();
virtual void init();
void setup(int);
~FixTTM() override;
void post_constructor() override;
int setmask() override;
void init() override;
void setup(int) override;
void post_force_setup(int);
virtual void post_force(int);
void post_force(int) override;
void post_force_respa_setup(int, int, int);
void post_force_respa(int, int, int);
virtual void end_of_step();
void reset_dt();
void grow_arrays(int);
virtual void write_restart(FILE *);
virtual void restart(char *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
virtual double compute_vector(int);
virtual double memory_usage();
void post_force_respa(int, int, int) override;
void end_of_step() override;
void reset_dt() override;
void grow_arrays(int) override;
void write_restart(FILE *) override;
void restart(char *) override;
int pack_restart(int, double *) override;
void unpack_restart(int, int) override;
int size_restart(int) override;
int maxsize_restart() override;
double compute_vector(int) override;
double memory_usage() override;
protected:
int nlevels_respa;

View File

@ -27,25 +27,25 @@ namespace LAMMPS_NS {
class FixTTMGrid : public FixTTM {
public:
FixTTMGrid(class LAMMPS *, int, char **);
~FixTTMGrid();
void post_constructor();
void init();
void post_force(int);
void end_of_step();
~FixTTMGrid() override;
void post_constructor() override;
void init() override;
void post_force(int) override;
void end_of_step() override;
// grid communication
void pack_forward_grid(int, void *, int, int *);
void unpack_forward_grid(int, void *, int, int *);
void pack_reverse_grid(int, void *, int, int *);
void unpack_reverse_grid(int, void *, int, int *);
void pack_gather_grid(int, void *);
void unpack_gather_grid(int, void *, void *, int, int, int, int, int, int);
void pack_forward_grid(int, void *, int, int *) override;
void unpack_forward_grid(int, void *, int, int *) override;
void pack_reverse_grid(int, void *, int, int *) override;
void unpack_reverse_grid(int, void *, int, int *) override;
void pack_gather_grid(int, void *) override;
void unpack_gather_grid(int, void *, void *, int, int, int, int, int, int) override;
void write_restart(FILE *);
void restart(char *);
double compute_vector(int);
double memory_usage();
void write_restart(FILE *) override;
void restart(char *) override;
double compute_vector(int) override;
double memory_usage() override;
private:
int ngridmine,ngridout;
@ -59,10 +59,10 @@ class FixTTMGrid : public FixTTM {
int ngc_buf1,ngc_buf2;
double *gc_buf1,*gc_buf2;
void allocate_grid();
void deallocate_grid();
void read_electron_temperatures(const std::string &);
void write_electron_temperatures(const std::string &);
void allocate_grid() override;
void deallocate_grid() override;
void read_electron_temperatures(const std::string &) override;
void write_electron_temperatures(const std::string &) override;
};
} // namespace LAMMPS_NS

View File

@ -33,25 +33,25 @@ struct el_heat_capacity_thermal_conductivity {
class FixTTMMod : public Fix {
public:
FixTTMMod(class LAMMPS *, int, char **);
~FixTTMMod();
int setmask();
void init();
void setup(int);
void post_force(int);
void post_force_respa(int, int, int);
~FixTTMMod() override;
int setmask() override;
void init() override;
void setup(int) override;
void post_force(int) override;
void post_force_respa(int, int, int) override;
void post_force_setup(int);
void post_force_respa_setup(int, int, int);
void end_of_step();
void reset_dt();
void write_restart(FILE *);
void restart(char *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
double memory_usage();
void grow_arrays(int);
double compute_vector(int);
void end_of_step() override;
void reset_dt() override;
void write_restart(FILE *) override;
void restart(char *) override;
int pack_restart(int, double *) override;
void unpack_restart(int, int) override;
int size_restart(int) override;
int maxsize_restart() override;
double memory_usage() override;
void grow_arrays(int) override;
double compute_vector(int) override;
private:
int nlevels_respa;

View File

@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class FixViscosity : public Fix {
public:
FixViscosity(class LAMMPS *, int, char **);
~FixViscosity();
int setmask();
void init();
void end_of_step();
double compute_scalar();
~FixViscosity() override;
int setmask() override;
void init() override;
void end_of_step() override;
double compute_scalar() override;
private:
int me;

View File

@ -27,9 +27,9 @@ namespace LAMMPS_NS {
class FixWallEES : public FixWall {
public:
FixWallEES(class LAMMPS *, int, char **);
void precompute(int);
void init();
void wall_particle(int, int, double);
void precompute(int) override;
void init() override;
void wall_particle(int, int, double) override;
private:
double coeff1[6], coeff2[6], coeff3[6], coeff4[6], coeff5[6], coeff6[6];

View File

@ -27,7 +27,7 @@ namespace LAMMPS_NS {
class FixWallReflectStochastic : public FixWallReflect {
public:
FixWallReflectStochastic(class LAMMPS *, int, char **);
virtual ~FixWallReflectStochastic();
~FixWallReflectStochastic() override;
private:
int seedfix;
@ -36,7 +36,7 @@ class FixWallReflectStochastic : public FixWallReflect {
class RanMars *random;
void wall_particle(int m, int which, double coord);
void wall_particle(int m, int which, double coord) override;
};
} // namespace LAMMPS_NS

View File

@ -27,16 +27,16 @@ namespace LAMMPS_NS {
class FixWallRegionEES : public Fix {
public:
FixWallRegionEES(class LAMMPS *, int, char **);
~FixWallRegionEES();
int setmask();
void init();
void setup(int);
void min_setup(int);
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
double compute_scalar();
double compute_vector(int);
~FixWallRegionEES() override;
int setmask() override;
void init() override;
void setup(int) override;
void min_setup(int) override;
void post_force(int) override;
void post_force_respa(int, int, int) override;
void min_post_force(int) override;
double compute_scalar() override;
double compute_vector(int) override;
private:
class AtomVecEllipsoid *avec;

View File

@ -30,16 +30,16 @@ class FixAdaptFEP : public Fix {
int chgflag;
FixAdaptFEP(class LAMMPS *, int, char **);
~FixAdaptFEP();
int setmask();
void post_constructor();
void init();
void setup_pre_force(int);
void pre_force(int);
void post_run();
void setup_pre_force_respa(int, int);
void pre_force_respa(int, int, int);
void set_arrays(int);
~FixAdaptFEP() override;
int setmask() override;
void post_constructor() override;
void init() override;
void setup_pre_force(int) override;
void pre_force(int) override;
void post_run() override;
void setup_pre_force_respa(int, int) override;
void pre_force_respa(int, int, int) override;
void set_arrays(int) override;
private:
int nadapt, resetflag, scaleflag, afterflag;

View File

@ -27,15 +27,15 @@ namespace LAMMPS_NS {
class FixGPU : public Fix {
public:
FixGPU(class LAMMPS *, int, char **);
~FixGPU();
int setmask();
void init();
void setup(int);
void min_setup(int);
void post_force(int);
void min_post_force(int);
void post_force_respa(int, int, int);
double memory_usage();
~FixGPU() override;
int setmask() override;
void init() override;
void setup(int) override;
void min_setup(int) override;
void post_force(int) override;
void min_post_force(int) override;
void post_force_respa(int, int, int) override;
double memory_usage() override;
double binsize(const double subx, const double suby, const double subz, const int nlocal,
const double cut);

View File

@ -25,21 +25,21 @@ namespace LAMMPS_NS {
class FixNHGPU : public FixNH {
public:
FixNHGPU(class LAMMPS *, int, char **);
virtual ~FixNHGPU();
virtual void setup(int vflag);
void reset_dt();
virtual void final_integrate();
virtual double memory_usage();
~FixNHGPU() override;
void setup(int vflag) override;
void reset_dt() override;
void final_integrate() override;
double memory_usage() override;
protected:
double *_dtfm;
int _nlocal3, _nlocal_max, _respa_on;
virtual void remap();
virtual void nve_x();
virtual void nve_v();
virtual void nh_v_press();
virtual void nh_v_temp();
void remap() override;
void nve_x() override;
void nve_v() override;
void nh_v_press() override;
void nh_v_temp() override;
};
} // namespace LAMMPS_NS

View File

@ -31,7 +31,6 @@ namespace LAMMPS_NS {
class FixNPTGPU : public FixNHGPU {
public:
FixNPTGPU(class LAMMPS *, int, char **);
~FixNPTGPU() {}
};
} // namespace LAMMPS_NS

View File

@ -31,12 +31,12 @@ namespace LAMMPS_NS {
class FixNVEAsphereGPU : public FixNVE {
public:
FixNVEAsphereGPU(class LAMMPS *, int, char **);
void init();
void setup(int vflag);
void initial_integrate(int);
void final_integrate();
void reset_dt();
virtual double memory_usage();
void init() override;
void setup(int vflag) override;
void initial_integrate(int) override;
void final_integrate() override;
void reset_dt() override;
double memory_usage() override;
private:
double reset_dt_omp(const int, const int, const int);

View File

@ -31,12 +31,12 @@ namespace LAMMPS_NS {
class FixNVEGPU : public FixNVE {
public:
FixNVEGPU(class LAMMPS *, int, char **);
virtual ~FixNVEGPU();
virtual void setup(int);
virtual void initial_integrate(int);
virtual void final_integrate();
virtual void reset_dt();
virtual double memory_usage();
~FixNVEGPU() override;
void setup(int) override;
void initial_integrate(int) override;
void final_integrate() override;
void reset_dt() override;
double memory_usage() override;
protected:
void reset_dt_omp(const int, const int, const int);

View File

@ -31,7 +31,6 @@ namespace LAMMPS_NS {
class FixNVTGPU : public FixNHGPU {
public:
FixNVTGPU(class LAMMPS *, int, char **);
~FixNVTGPU() {}
};
} // namespace LAMMPS_NS

View File

@ -27,12 +27,12 @@ namespace LAMMPS_NS {
class FixFreeze : public Fix {
public:
FixFreeze(class LAMMPS *, int, char **);
int setmask();
void init();
void setup(int);
virtual void post_force(int);
void post_force_respa(int, int, int);
double compute_vector(int);
int setmask() override;
void init() override;
void setup(int) override;
void post_force(int) override;
void post_force_respa(int, int, int) override;
double compute_vector(int) override;
protected:
int force_flag;

View File

@ -27,13 +27,13 @@ namespace LAMMPS_NS {
class FixPour : public Fix {
public:
FixPour(class LAMMPS *, int, char **);
~FixPour();
int setmask();
void init();
void setup_pre_exchange();
void pre_exchange();
void reset_dt();
void *extract(const char *, int &);
~FixPour() override;
int setmask() override;
void init() override;
void setup_pre_exchange() override;
void pre_exchange() override;
void reset_dt() override;
void *extract(const char *, int &) override;
private:
int ninsert, ntype, seed;

View File

@ -30,24 +30,24 @@ class FixWallGran : public Fix {
enum { NORMAL_NONE, NORMAL_HOOKE, NORMAL_HERTZ, HERTZ_MATERIAL, DMT, JKR };
FixWallGran(class LAMMPS *, int, char **);
virtual ~FixWallGran();
int setmask();
virtual void init();
void setup(int);
virtual void post_force(int);
virtual void post_force_respa(int, int, int);
~FixWallGran() override;
int setmask() override;
void init() override;
void setup(int) override;
void post_force(int) override;
void post_force_respa(int, int, int) override;
virtual double memory_usage();
virtual void grow_arrays(int);
virtual void copy_arrays(int, int, int);
virtual void set_arrays(int);
virtual int pack_exchange(int, double *);
virtual int unpack_exchange(int, double *);
virtual int pack_restart(int, double *);
virtual void unpack_restart(int, int);
virtual int size_restart(int);
virtual int maxsize_restart();
void reset_dt();
double memory_usage() override;
void grow_arrays(int) override;
void copy_arrays(int, int, int) override;
void set_arrays(int) override;
int pack_exchange(int, double *) override;
int unpack_exchange(int, double *) override;
int pack_restart(int, double *) override;
void unpack_restart(int, int) override;
int size_restart(int) override;
int maxsize_restart() override;
void reset_dt() override;
void hooke(double, double, double, double, double *, double *, double *, double *, double *,
double, double, double *);

View File

@ -27,22 +27,22 @@ namespace LAMMPS_NS {
class FixWallGranRegion : public FixWallGran {
public:
FixWallGranRegion(class LAMMPS *, int, char **);
~FixWallGranRegion();
void post_force(int);
void write_restart(FILE *);
void restart(char *);
void init();
~FixWallGranRegion() override;
void post_force(int) override;
void write_restart(FILE *) override;
void restart(char *) override;
void init() override;
double memory_usage();
void grow_arrays(int);
void copy_arrays(int, int, int);
void set_arrays(int);
int pack_exchange(int, double *);
int unpack_exchange(int, double *);
int pack_restart(int, double *);
void unpack_restart(int, int);
int size_restart(int);
int maxsize_restart();
double memory_usage() override;
void grow_arrays(int) override;
void copy_arrays(int, int, int) override;
void set_arrays(int) override;
int pack_exchange(int, double *) override;
int unpack_exchange(int, double *) override;
int pack_restart(int, double *) override;
void unpack_restart(int, int) override;
int size_restart(int) override;
int maxsize_restart() override;
private:
class Region *region;

View File

@ -26,20 +26,20 @@ namespace LAMMPS_NS {
class FixNHIntel : public FixNH {
public:
FixNHIntel(class LAMMPS *, int, char **);
virtual ~FixNHIntel();
virtual void setup(int vflag);
void reset_dt();
virtual double memory_usage();
~FixNHIntel() override;
void setup(int vflag) override;
void reset_dt() override;
double memory_usage() override;
protected:
double *_dtfm;
int _nlocal3, _nlocal_max;
virtual void remap();
virtual void nve_x();
virtual void nve_v();
virtual void nh_v_press();
virtual void nh_v_temp();
void remap() override;
void nve_x() override;
void nve_v() override;
void nh_v_press() override;
void nh_v_temp() override;
};
}

View File

@ -32,7 +32,6 @@ namespace LAMMPS_NS {
class FixNPTIntel : public FixNHIntel {
public:
FixNPTIntel(class LAMMPS *, int, char **);
~FixNPTIntel() {}
};
} // namespace LAMMPS_NS

View File

@ -32,12 +32,12 @@ namespace LAMMPS_NS {
class FixNVEAsphereIntel : public FixNVE {
public:
FixNVEAsphereIntel(class LAMMPS *, int, char **);
void init();
void setup(int vflag);
void initial_integrate(int);
void final_integrate();
void reset_dt();
virtual double memory_usage();
void init() override;
void setup(int vflag) override;
void initial_integrate(int) override;
void final_integrate() override;
void reset_dt() override;
double memory_usage() override;
private:
double *_dtfm, *_inertia0, *_inertia1, *_inertia2;

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