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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@2330 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2009-01-05 22:26:08 +00:00
parent e1f72f6d3a
commit 0cc1d090f4
90 changed files with 1129 additions and 779 deletions
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23
src/modify.h
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@ -22,9 +22,11 @@ namespace LAMMPS_NS {
class Modify : protected Pointers {
public:
int nfix,maxfix;
int n_initial_integrate,n_pre_decide,n_pre_exchange,n_pre_neighbor;
int n_post_force,n_final_integrate,n_end_of_step,n_thermo_energy;
int n_initial_integrate_respa,n_post_force_respa,n_final_integrate_respa;
int n_initial_integrate,n_post_integrate,n_pre_exchange,n_pre_neighbor;
int n_pre_force,n_post_force;
int n_final_integrate,n_end_of_step,n_thermo_energy;
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_post_force,n_min_energy;
int nfix_restart_peratom;
@ -41,15 +43,19 @@ class Modify : protected Pointers {
void init();
void setup(int);
void initial_integrate(int);
void post_integrate();
void pre_decide();
void pre_exchange();
void pre_neighbor();
void pre_force(int);
void post_force(int);
void final_integrate();
void end_of_step();
double thermo_energy();
void initial_integrate_respa(int,int,int);
void post_integrate_respa(int,int);
void pre_force_respa(int,int,int);
void post_force_respa(int,int,int);
void final_integrate_respa(int);
@ -78,12 +84,13 @@ class Modify : protected Pointers {
double memory_usage();
private:
// lists of fixes to apply at different times
int *list_initial_integrate,*list_pre_decide;
// 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_post_force,*list_final_integrate,*list_end_of_step;
int *list_thermo_energy;
int *list_initial_integrate_respa,*list_post_force_respa;
int *list_pre_force,*list_post_force;
int *list_final_integrate,*list_end_of_step,*list_thermo_energy;
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_post_force,*list_min_energy;