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pair TIP4P bug fix for cutoffs >> box size

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This commit is contained in:
Steve Plimpton
2017-01-06 09:57:27 -07:00
parent 62dea1bb63
commit f6a819580c
45 changed files with 663 additions and 416 deletions
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6
src/modify.h
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@ -35,7 +35,7 @@ class Modify : protected Pointers {
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_force,n_min_post_force,n_min_energy;
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
int nfix_restart_global; // stored fix global info from restart file
@ -54,6 +54,7 @@ class Modify : protected Pointers {
virtual void setup_pre_exchange();
virtual void setup_pre_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();
@ -78,6 +79,7 @@ class Modify : protected Pointers {
virtual void min_pre_exchange();
virtual void min_pre_neighbor();
virtual void min_pre_force(int);
virtual void min_pre_reverse(int,int);
virtual void min_post_force(int);
virtual double min_energy(double *);
@ -124,7 +126,7 @@ class Modify : protected Pointers {
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_force,*list_min_post_force;
int *list_min_pre_force,*list_min_pre_reverse,*list_min_post_force;
int *list_min_energy;
int *end_of_step_every;