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refactoring of neighbor history

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This commit is contained in:
Steve Plimpton
2017-10-10 16:53:51 -06:00
parent 93c9a92743
commit 01051e4cb1
26 changed files with 523 additions and 964 deletions
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12
src/modify.h
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@ -29,12 +29,13 @@ class Modify : protected Pointers {
public:
int nfix,maxfix;
int n_initial_integrate,n_post_integrate,n_pre_exchange,n_pre_neighbor;
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_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;
int n_min_pre_exchange,n_min_pre_neighbor,n_min_post_neighbor;
int n_min_pre_force,n_min_pre_reverse,n_min_post_force,n_min_energy;
int restart_pbc_any; // 1 if any fix sets restart_pbc
@ -53,12 +54,14 @@ class Modify : protected Pointers {
virtual void setup(int);
virtual void setup_pre_exchange();
virtual void setup_pre_neighbor();
virtual void setup_post_neighbor();
virtual void setup_pre_force(int);
virtual void setup_pre_reverse(int, int);
virtual void initial_integrate(int);
virtual void post_integrate();
virtual void pre_exchange();
virtual void pre_neighbor();
virtual void post_neighbor();
virtual void pre_force(int);
virtual void pre_reverse(int,int);
virtual void post_force(int);
@ -78,6 +81,7 @@ class Modify : protected Pointers {
virtual void min_pre_exchange();
virtual void min_pre_neighbor();
virtual void min_post_neighbor();
virtual void min_pre_force(int);
virtual void min_pre_reverse(int,int);
virtual void min_post_force(int);
@ -123,14 +127,14 @@ class Modify : protected Pointers {
// lists of fixes to apply at different stages of timestep
int *list_initial_integrate,*list_post_integrate;
int *list_pre_exchange,*list_pre_neighbor;
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_initial_integrate_respa,*list_post_integrate_respa;
int *list_pre_force_respa,*list_post_force_respa;
int *list_final_integrate_respa;
int *list_min_pre_exchange,*list_min_pre_neighbor;
int *list_min_pre_exchange,*list_min_pre_neighbor,*list_min_post_neighbor;
int *list_min_pre_force,*list_min_pre_reverse,*list_min_post_force;
int *list_min_energy;