programming style updates
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@ -89,7 +89,7 @@ are updated by the AtomVec class as needed.
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*
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*
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* \param _lmp pointer to the base LAMMPS class */
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* \param _lmp pointer to the base LAMMPS class */
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Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp)
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Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp), atom_style(nullptr), avec(nullptr), avec_map(nullptr)
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{
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{
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natoms = 0;
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natoms = 0;
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nlocal = nghost = nmax = 0;
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nlocal = nghost = nmax = 0;
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@ -272,9 +272,6 @@ Atom::Atom(LAMMPS *_lmp) : Pointers(_lmp)
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unique_tags = nullptr;
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unique_tags = nullptr;
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reset_image_flag[0] = reset_image_flag[1] = reset_image_flag[2] = false;
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reset_image_flag[0] = reset_image_flag[1] = reset_image_flag[2] = false;
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atom_style = nullptr;
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avec = nullptr;
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avec_map = new AtomVecCreatorMap();
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avec_map = new AtomVecCreatorMap();
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#define ATOM_CLASS
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#define ATOM_CLASS
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@ -46,7 +46,9 @@ template <typename T> static Min *minimize_creator(LAMMPS *lmp)
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/* ---------------------------------------------------------------------- */
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/* ---------------------------------------------------------------------- */
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Update::Update(LAMMPS *lmp) : Pointers(lmp)
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Update::Update(LAMMPS *lmp) :
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Pointers(lmp), unit_style(nullptr), integrate(nullptr), integrate_style(nullptr),
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minimize(nullptr), minimize_style(nullptr), integrate_map(nullptr), minimize_map(nullptr)
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{
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{
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char *str;
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char *str;
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@ -67,14 +69,8 @@ Update::Update(LAMMPS *lmp) : Pointers(lmp)
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dt_default = 1;
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dt_default = 1;
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dt = 0.0;
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dt = 0.0;
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unit_style = nullptr;
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set_units("lj");
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set_units("lj");
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integrate_style = nullptr;
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integrate = nullptr;
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minimize_style = nullptr;
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minimize = nullptr;
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integrate_map = new IntegrateCreatorMap();
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integrate_map = new IntegrateCreatorMap();
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#define INTEGRATE_CLASS
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#define INTEGRATE_CLASS
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22
src/update.h
22
src/update.h
@ -22,6 +22,17 @@ namespace LAMMPS_NS {
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class Update : protected Pointers {
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class Update : protected Pointers {
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public:
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public:
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Update(class LAMMPS *);
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~Update() override;
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void init();
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void set_units(const char *);
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void create_integrate(int, char **, int);
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void create_minimize(int, char **, int);
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void reset_timestep(int, char **);
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void reset_timestep(bigint, bool);
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void update_time();
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double memory_usage();
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double dt; // timestep
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double dt; // timestep
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double etol, ftol; // minimizer tolerances on energy/force
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double etol, ftol; // minimizer tolerances on energy/force
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bigint ntimestep; // current step (dynamics or min iterations)
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bigint ntimestep; // current step (dynamics or min iterations)
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@ -58,17 +69,6 @@ class Update : protected Pointers {
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IntegrateCreatorMap *integrate_map;
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IntegrateCreatorMap *integrate_map;
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MinimizeCreatorMap *minimize_map;
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MinimizeCreatorMap *minimize_map;
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Update(class LAMMPS *);
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~Update() override;
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void init();
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void set_units(const char *);
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void create_integrate(int, char **, int);
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void create_minimize(int, char **, int);
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void reset_timestep(int, char **);
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void reset_timestep(bigint, bool);
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void update_time();
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double memory_usage();
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private:
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private:
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void new_integrate(char *, int, char **, int, int &);
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void new_integrate(char *, int, char **, int, int &);
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void new_minimize(char *, int, char **, int, int &);
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void new_minimize(char *, int, char **, int, int &);
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