Apply override to Fix classes
This commit is contained in:
@ -21,16 +21,15 @@ namespace LAMMPS_NS {
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class FixNHAsphere : public FixNH {
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public:
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FixNHAsphere(class LAMMPS *, int, char **);
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virtual ~FixNHAsphere() {}
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void init();
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void init() override;
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protected:
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double dtq;
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class AtomVecEllipsoid *avec;
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void nve_v();
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void nve_x();
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void nh_v_temp();
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void nve_v() override;
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void nve_x() override;
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void nh_v_temp() override;
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};
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} // namespace LAMMPS_NS
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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
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class FixNPHAsphere : public FixNHAsphere {
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public:
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FixNPHAsphere(class LAMMPS *, int, char **);
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~FixNPHAsphere() {}
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};
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} // namespace LAMMPS_NS
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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
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class FixNPTAsphere : public FixNHAsphere {
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public:
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FixNPTAsphere(class LAMMPS *, int, char **);
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~FixNPTAsphere() {}
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};
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} // namespace LAMMPS_NS
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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
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class FixNVEAsphere : public FixNVE {
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public:
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FixNVEAsphere(class LAMMPS *, int, char **);
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void init();
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void initial_integrate(int);
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void final_integrate();
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void init() override;
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void initial_integrate(int) override;
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void final_integrate() override;
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private:
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double dtq;
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@ -27,8 +27,8 @@ namespace LAMMPS_NS {
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class FixNVEAsphereNoforce : public FixNVENoforce {
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public:
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FixNVEAsphereNoforce(class LAMMPS *, int, char **);
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void initial_integrate(int);
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void init();
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void initial_integrate(int) override;
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void init() override;
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private:
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double dtq;
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@ -27,11 +27,10 @@ namespace LAMMPS_NS {
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class FixNVELine : public FixNVE {
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public:
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FixNVELine(class LAMMPS *, int, char **);
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~FixNVELine() {}
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int setmask();
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void init();
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void initial_integrate(int);
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void final_integrate();
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int setmask() override;
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void init() override;
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void initial_integrate(int) override;
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void final_integrate() override;
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private:
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double MINUSPI, TWOPI;
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@ -27,11 +27,10 @@ namespace LAMMPS_NS {
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class FixNVETri : public FixNVE {
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public:
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FixNVETri(class LAMMPS *, int, char **);
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~FixNVETri() {}
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int setmask();
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void init();
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void initial_integrate(int);
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void final_integrate();
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int setmask() override;
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void init() override;
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void initial_integrate(int) override;
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void final_integrate() override;
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private:
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double dtq;
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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
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class FixNVTAsphere : public FixNHAsphere {
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public:
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FixNVTAsphere(class LAMMPS *, int, char **);
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~FixNVTAsphere() {}
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};
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} // namespace LAMMPS_NS
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@ -30,26 +30,26 @@ namespace LAMMPS_NS {
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class FixBocs : public Fix {
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public:
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FixBocs(class LAMMPS *, int, char **); // MRD NJD
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virtual ~FixBocs(); // MRD NJD
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int setmask();
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virtual void init();
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virtual void setup(int);
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virtual void initial_integrate(int);
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virtual void final_integrate();
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void initial_integrate_respa(int, int, int);
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void pre_force_respa(int, int, int);
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void final_integrate_respa(int, int);
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virtual void pre_exchange();
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double compute_scalar();
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virtual double compute_vector(int);
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void write_restart(FILE *);
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~FixBocs() override; // MRD NJD
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int setmask() override;
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void init() override;
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void setup(int) override;
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void initial_integrate(int) override;
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void final_integrate() override;
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void initial_integrate_respa(int, int, int) override;
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void pre_force_respa(int, int, int) override;
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void final_integrate_respa(int, int) override;
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void pre_exchange() override;
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double compute_scalar() override;
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double compute_vector(int) override;
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void write_restart(FILE *) override;
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virtual int pack_restart_data(double *); // pack restart data
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virtual void restart(char *);
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int modify_param(int, char **);
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void reset_target(double);
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void reset_dt();
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virtual void *extract(const char *, int &);
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double memory_usage();
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void restart(char *) override;
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int modify_param(int, char **) override;
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void reset_target(double) override;
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void reset_dt() override;
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void *extract(const char *, int &) override;
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double memory_usage() override;
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protected:
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int dimension, which;
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@ -21,16 +21,15 @@ namespace LAMMPS_NS {
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class FixNHBody : public FixNH {
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public:
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FixNHBody(class LAMMPS *, int, char **);
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virtual ~FixNHBody() {}
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void init();
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void init() override;
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protected:
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double dtq;
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class AtomVecBody *avec;
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void nve_v();
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void nve_x();
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void nh_v_temp();
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void nve_v() override;
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void nve_x() override;
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void nh_v_temp() override;
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};
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} // namespace LAMMPS_NS
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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
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class FixNPHBody : public FixNHBody {
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public:
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FixNPHBody(class LAMMPS *, int, char **);
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~FixNPHBody() {}
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};
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} // namespace LAMMPS_NS
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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
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class FixNPTBody : public FixNHBody {
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public:
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FixNPTBody(class LAMMPS *, int, char **);
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~FixNPTBody() {}
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};
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} // namespace LAMMPS_NS
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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
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class FixNVEBody : public FixNVE {
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public:
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FixNVEBody(class LAMMPS *, int, char **);
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void init();
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void initial_integrate(int);
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void final_integrate();
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void init() override;
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void initial_integrate(int) override;
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void final_integrate() override;
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private:
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double dtq;
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@ -27,7 +27,6 @@ namespace LAMMPS_NS {
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class FixNVTBody : public FixNHBody {
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public:
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FixNVTBody(class LAMMPS *, int, char **);
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~FixNVTBody() {}
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};
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} // namespace LAMMPS_NS
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
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class FixWallBodyPolygon : public Fix {
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public:
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FixWallBodyPolygon(class LAMMPS *, int, char **);
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virtual ~FixWallBodyPolygon();
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int setmask();
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void init();
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void setup(int);
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virtual void post_force(int);
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void reset_dt();
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~FixWallBodyPolygon() override;
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int setmask() override;
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void init() override;
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void setup(int) override;
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void post_force(int) override;
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void reset_dt() override;
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struct Contact {
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int ibody, jbody; // body (i.e. atom) indices (not tags)
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
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class FixWallBodyPolyhedron : public Fix {
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public:
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FixWallBodyPolyhedron(class LAMMPS *, int, char **);
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virtual ~FixWallBodyPolyhedron();
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int setmask();
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void init();
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void setup(int);
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virtual void post_force(int);
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void reset_dt();
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~FixWallBodyPolyhedron() override;
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int setmask() override;
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void init() override;
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void setup(int) override;
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void post_force(int) override;
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void reset_dt() override;
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struct Contact {
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int ibody, jbody; // body (i.e. atom) indices (not tags)
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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
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class FixBrownian : public FixBrownianBase {
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public:
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FixBrownian(class LAMMPS *, int, char **);
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virtual ~FixBrownian(){};
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void init();
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void initial_integrate(int);
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void init() override;
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void initial_integrate(int) override;
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private:
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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 {
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class FixBrownianAsphere : public FixBrownianBase {
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public:
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FixBrownianAsphere(class LAMMPS *, int, char **);
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virtual ~FixBrownianAsphere(){};
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void initial_integrate(int);
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void init();
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void initial_integrate(int) override;
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void init() override;
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protected:
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class AtomVecEllipsoid *avec;
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@ -21,10 +21,10 @@ namespace LAMMPS_NS {
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class FixBrownianBase : public Fix {
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public:
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FixBrownianBase(class LAMMPS *, int, char **);
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virtual ~FixBrownianBase();
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void init();
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int setmask();
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void reset_dt();
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~FixBrownianBase() override;
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void init() override;
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int setmask() override;
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void reset_dt() override;
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protected:
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int seed; // RNG seed
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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
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class FixBrownianSphere : public FixBrownianBase {
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public:
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FixBrownianSphere(class LAMMPS *, int, char **);
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virtual ~FixBrownianSphere(){};
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void init();
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void initial_integrate(int);
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void init() override;
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void initial_integrate(int) override;
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private:
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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 {
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class FixPropelSelf : public Fix {
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public:
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FixPropelSelf(class LAMMPS *, int, char **);
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virtual ~FixPropelSelf(){};
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void init();
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void post_force(int);
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void setup(int);
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int setmask();
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void init() override;
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void post_force(int) override;
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void setup(int) override;
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int setmask() override;
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private:
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double magnitude;
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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
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class FixNVEDot : public FixNVE {
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public:
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FixNVEDot(class LAMMPS *, int, char **);
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void init();
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void initial_integrate(int);
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void final_integrate();
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void init() override;
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void initial_integrate(int) override;
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void final_integrate() override;
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private:
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double dt, dthlf, dthlfm;
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@ -27,10 +27,10 @@ namespace LAMMPS_NS {
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class FixNVEDotcLangevin : public FixNVE {
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public:
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FixNVEDotcLangevin(class LAMMPS *, int, char **);
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virtual ~FixNVEDotcLangevin();
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void init();
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void initial_integrate(int);
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void final_integrate();
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~FixNVEDotcLangevin() override;
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void init() override;
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void initial_integrate(int) override;
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void final_integrate() override;
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private:
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double dt, dthlf, dthlfm, dtqrt;
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@ -27,9 +27,9 @@ namespace LAMMPS_NS {
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class FixWallColloid : public FixWall {
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public:
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FixWallColloid(class LAMMPS *, int, char **);
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void init();
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void precompute(int);
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void wall_particle(int, int, double);
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void init() override;
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void precompute(int) override;
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void wall_particle(int, int, double) override;
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private:
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double coeff1[6], coeff2[6], coeff3[6], coeff4[6];
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@ -27,22 +27,22 @@ namespace LAMMPS_NS {
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class FixPolarizeBEMGMRES : public Fix {
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public:
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FixPolarizeBEMGMRES(class LAMMPS *, int, char **);
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~FixPolarizeBEMGMRES();
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virtual int setmask();
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virtual void init();
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virtual void setup(int);
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virtual void pre_force(int);
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int pack_forward_comm(int, int *, double *, int, int *);
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void unpack_forward_comm(int, int, double *);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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virtual double compute_vector(int);
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~FixPolarizeBEMGMRES() override;
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int setmask() override;
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void init() override;
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void setup(int) override;
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void pre_force(int) override;
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int pack_forward_comm(int, int *, double *, int, int *) override;
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void unpack_forward_comm(int, int, double *) override;
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int pack_exchange(int, double *) override;
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int unpack_exchange(int, double *) override;
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double compute_vector(int) override;
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int modify_param(int, char **);
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double memory_usage();
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void grow_arrays(int);
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void copy_arrays(int, int, int);
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void set_arrays(int);
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int modify_param(int, char **) override;
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double memory_usage() override;
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void grow_arrays(int) override;
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void copy_arrays(int, int, int) override;
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void set_arrays(int) override;
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virtual void allocate();
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virtual void deallocate();
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@ -27,15 +27,15 @@ namespace LAMMPS_NS {
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class FixPolarizeBEMICC : public Fix {
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public:
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FixPolarizeBEMICC(class LAMMPS *, int, char **);
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~FixPolarizeBEMICC() = default;
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virtual int setmask();
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virtual void init();
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virtual void setup(int);
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virtual void pre_force(int);
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virtual double compute_vector(int);
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int modify_param(int, char **);
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int pack_forward_comm(int, int *, double *, int, int *);
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void unpack_forward_comm(int, int, double *);
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int setmask() override;
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void init() override;
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void setup(int) override;
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void pre_force(int) override;
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double compute_vector(int) override;
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int modify_param(int, char **) override;
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int pack_forward_comm(int, int *, double *, int, int *) override;
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void unpack_forward_comm(int, int, double *) override;
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virtual void compute_induced_charges();
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void set_dielectric_params(double, double, double, double, int, double);
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@ -27,25 +27,25 @@ namespace LAMMPS_NS {
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class FixPolarizeFunctional : public Fix {
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public:
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FixPolarizeFunctional(class LAMMPS *, int, char **);
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~FixPolarizeFunctional();
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int setmask();
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void init();
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void init_list(int, class NeighList *);
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void setup(int);
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void setup_pre_force(int vflag);
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void pre_force(int);
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int pack_exchange(int, double *);
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int unpack_exchange(int, double *);
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int pack_forward_comm(int, int *, double *, int, int *);
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void unpack_forward_comm(int, int, double *);
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~FixPolarizeFunctional() override;
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int setmask() override;
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void init() override;
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void init_list(int, class NeighList *) override;
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void setup(int) override;
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void setup_pre_force(int vflag) override;
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void pre_force(int) override;
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int pack_exchange(int, double *) override;
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int unpack_exchange(int, double *) override;
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int pack_forward_comm(int, int *, double *, int, int *) override;
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void unpack_forward_comm(int, int, double *) override;
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int modify_param(int, char **);
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double memory_usage();
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int modify_param(int, char **) override;
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double memory_usage() override;
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void allocate();
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void deallocate();
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void grow_arrays(int);
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void copy_arrays(int, int, int);
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void set_arrays(int);
|
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void grow_arrays(int) override;
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void copy_arrays(int, int, int) override;
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void set_arrays(int) override;
|
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|
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protected:
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int nmax;
|
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|
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@ -27,12 +27,12 @@ namespace LAMMPS_NS {
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class FixSAEDVTK : public Fix {
|
||||
public:
|
||||
FixSAEDVTK(class LAMMPS *, int, char **);
|
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~FixSAEDVTK();
|
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int setmask();
|
||||
void init();
|
||||
void setup(int);
|
||||
void end_of_step();
|
||||
double compute_vector(int);
|
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~FixSAEDVTK() override;
|
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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:
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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 &);
|
||||
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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();
|
||||
|
||||
@ -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);
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
||||
class FixTGNPTDrude : public FixTGNHDrude {
|
||||
public:
|
||||
FixTGNPTDrude(class LAMMPS *, int, char **);
|
||||
~FixTGNPTDrude() {}
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
||||
class FixTGNVTDrude : public FixTGNHDrude {
|
||||
public:
|
||||
FixTGNVTDrude(class LAMMPS *, int, char **);
|
||||
~FixTGNVTDrude() {}
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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
|
||||
|
||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
||||
class FixNPHEff : public FixNHEff {
|
||||
public:
|
||||
FixNPHEff(class LAMMPS *, int, char **);
|
||||
~FixNPHEff() {}
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
||||
class FixNPTEff : public FixNHEff {
|
||||
public:
|
||||
FixNPTEff(class LAMMPS *, int, char **);
|
||||
~FixNPTEff() {}
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -27,7 +27,6 @@ namespace LAMMPS_NS {
|
||||
class FixNVTEff : public FixNHEff {
|
||||
public:
|
||||
FixNVTEff(class LAMMPS *, int, char **);
|
||||
~FixNVTEff() {}
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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 *);
|
||||
|
||||
@ -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,
|
||||
|
||||
@ -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();
|
||||
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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:
|
||||
|
||||
@ -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();
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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.
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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];
|
||||
|
||||
@ -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
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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);
|
||||
|
||||
@ -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
|
||||
|
||||
@ -31,7 +31,6 @@ namespace LAMMPS_NS {
|
||||
class FixNPTGPU : public FixNHGPU {
|
||||
public:
|
||||
FixNPTGPU(class LAMMPS *, int, char **);
|
||||
~FixNPTGPU() {}
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -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);
|
||||
|
||||
@ -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);
|
||||
|
||||
@ -31,7 +31,6 @@ namespace LAMMPS_NS {
|
||||
class FixNVTGPU : public FixNHGPU {
|
||||
public:
|
||||
FixNVTGPU(class LAMMPS *, int, char **);
|
||||
~FixNVTGPU() {}
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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 *);
|
||||
|
||||
@ -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;
|
||||
|
||||
@ -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;
|
||||
};
|
||||
|
||||
}
|
||||
|
||||
@ -32,7 +32,6 @@ namespace LAMMPS_NS {
|
||||
class FixNPTIntel : public FixNHIntel {
|
||||
public:
|
||||
FixNPTIntel(class LAMMPS *, int, char **);
|
||||
~FixNPTIntel() {}
|
||||
};
|
||||
|
||||
} // namespace LAMMPS_NS
|
||||
|
||||
@ -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;
|
||||
|
||||
Some files were not shown because too many files have changed in this diff Show More
Reference in New Issue
Block a user