Loading src/modify.cpp +11 −1 Original line number Diff line number Diff line Loading @@ -50,6 +50,7 @@ using namespace LAMMPS_NS; #define MIN_PRE_FORCE 32768 #define MIN_POST_FORCE 65536 #define MIN_ENERGY 131072 #define POST_RUN 262144 #define MIN(A,B) ((A) < (B)) ? (A) : (B) #define MAX(A,B) ((A) > (B)) ? (A) : (B) Loading Loading @@ -362,6 +363,15 @@ double Modify::thermo_energy() return energy; } /* ---------------------------------------------------------------------- post_run call ------------------------------------------------------------------------- */ void Modify::post_run() { for (int i = 0; i < nfix; i++) fix[i]->post_run(); } /* ---------------------------------------------------------------------- setup rRESPA pre_force call, only for relevant fixes ------------------------------------------------------------------------- */ Loading src/modify.h +1 −0 Original line number Diff line number Diff line Loading @@ -54,6 +54,7 @@ class Modify : protected Pointers { void final_integrate(); void end_of_step(); double thermo_energy(); void post_run(); void setup_pre_force_respa(int, int); void initial_integrate_respa(int, int, int); Loading src/pair.h +1 −3 Original line number Diff line number Diff line Loading @@ -97,14 +97,12 @@ class Pair : protected Pointers { // specific child-class methods for certain Pair styles virtual void *extract(char *) {return NULL;} virtual void *extract(char *, int &) {return NULL;} virtual void swap_eam(double *, double **) {} virtual void reset_dt() {} virtual void min_xf_pointers(int, double **, double **) {} virtual void min_xf_get(int) {} virtual void min_x_set(int) {} virtual int pre_adapt(char *, int, int, int, int) {return -1;} virtual void adapt(int, int, int, int, int, double) {} protected: int allocated; // 0/1 = whether arrays are allocated Loading Loading
src/modify.cpp +11 −1 Original line number Diff line number Diff line Loading @@ -50,6 +50,7 @@ using namespace LAMMPS_NS; #define MIN_PRE_FORCE 32768 #define MIN_POST_FORCE 65536 #define MIN_ENERGY 131072 #define POST_RUN 262144 #define MIN(A,B) ((A) < (B)) ? (A) : (B) #define MAX(A,B) ((A) > (B)) ? (A) : (B) Loading Loading @@ -362,6 +363,15 @@ double Modify::thermo_energy() return energy; } /* ---------------------------------------------------------------------- post_run call ------------------------------------------------------------------------- */ void Modify::post_run() { for (int i = 0; i < nfix; i++) fix[i]->post_run(); } /* ---------------------------------------------------------------------- setup rRESPA pre_force call, only for relevant fixes ------------------------------------------------------------------------- */ Loading
src/modify.h +1 −0 Original line number Diff line number Diff line Loading @@ -54,6 +54,7 @@ class Modify : protected Pointers { void final_integrate(); void end_of_step(); double thermo_energy(); void post_run(); void setup_pre_force_respa(int, int); void initial_integrate_respa(int, int, int); Loading
src/pair.h +1 −3 Original line number Diff line number Diff line Loading @@ -97,14 +97,12 @@ class Pair : protected Pointers { // specific child-class methods for certain Pair styles virtual void *extract(char *) {return NULL;} virtual void *extract(char *, int &) {return NULL;} virtual void swap_eam(double *, double **) {} virtual void reset_dt() {} virtual void min_xf_pointers(int, double **, double **) {} virtual void min_xf_get(int) {} virtual void min_x_set(int) {} virtual int pre_adapt(char *, int, int, int, int) {return -1;} virtual void adapt(int, int, int, int, int, double) {} protected: int allocated; // 0/1 = whether arrays are allocated Loading
