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intial refactoring of THERMO_ENERGY mask

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Plimpton
2021-01-21 10:31:53 -07:00
parent 364727acdd
commit f54fd8fa72
11 changed files with 262 additions and 140 deletions
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17
src/modify.h
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@ -33,7 +33,8 @@ class Modify : protected Pointers {
int n_initial_integrate,n_post_integrate,n_pre_exchange;
int n_pre_neighbor,n_post_neighbor;
int n_pre_force,n_pre_reverse,n_post_force;
int n_final_integrate,n_end_of_step,n_thermo_energy,n_thermo_energy_atom;
int n_final_integrate,n_end_of_step;
int n_energy_couple,n_energy_global,n_energy_atom;
int n_initial_integrate_respa,n_post_integrate_respa;
int n_pre_force_respa,n_post_force_respa,n_final_integrate_respa;
int n_min_pre_exchange,n_min_pre_neighbor,n_min_post_neighbor;
@ -69,8 +70,9 @@ class Modify : protected Pointers {
virtual void post_force(int);
virtual void final_integrate();
virtual void end_of_step();
virtual double thermo_energy();
virtual void thermo_energy_atom(int, double *);
virtual double energy_couple();
virtual double energy_global();
virtual void energy_atom(int, double *);
virtual void post_run();
virtual void create_attribute(int);
@ -135,8 +137,8 @@ class Modify : protected Pointers {
int *list_initial_integrate,*list_post_integrate;
int *list_pre_exchange,*list_pre_neighbor,*list_post_neighbor;
int *list_pre_force,*list_pre_reverse,*list_post_force;
int *list_final_integrate,*list_end_of_step,*list_thermo_energy;
int *list_thermo_energy_atom;
int *list_final_integrate,*list_end_of_step;
int *list_energy_couple,*list_energy_global,*list_energy_atom;
int *list_initial_integrate_respa,*list_post_integrate_respa;
int *list_pre_force_respa,*list_post_force_respa;
int *list_final_integrate_respa;
@ -163,8 +165,9 @@ class Modify : protected Pointers {
void list_init(int, int &, int *&);
void list_init_end_of_step(int, int &, int *&);
void list_init_thermo_energy(int, int &, int *&);
void list_init_thermo_energy_atom(int &, int *&);
void list_init_energy_couple(int &, int *&);
void list_init_energy_global(int &, int *&);
void list_init_energy_atom(int &, int *&);
void list_init_dofflag(int &, int *&);
void list_init_compute();