From c2db79391f9c8b668deb5b38233b46255d010dbe Mon Sep 17 00:00:00 2001 From: sjplimp Date: Wed, 9 Dec 2015 17:45:02 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14318 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/USER-REAXC/pair_reax_c.h | 23 ++++++++++++----------- src/pair.h | 3 ++- 2 files changed, 14 insertions(+), 12 deletions(-) diff --git a/src/USER-REAXC/pair_reax_c.h b/src/USER-REAXC/pair_reax_c.h index 679adc34d6..5375adbe00 100644 --- a/src/USER-REAXC/pair_reax_c.h +++ b/src/USER-REAXC/pair_reax_c.h @@ -37,18 +37,12 @@ namespace LAMMPS_NS { class PairReaxC : public Pair { public: - PairReaxC(class LAMMPS *); - ~PairReaxC(); - void compute(int, int); - void settings(int, char **); - void coeff(int, char **); - void init_style(); - double init_one(int, int); - void *extract(const char *, int &); int fixbond_flag, fixspecies_flag; int **tmpid; - double ** tmpbo, **tmpr; + double **tmpbo,**tmpr; + double *chi,*eta,*gamma; + int *map; control_params *control; reax_system *system; output_controls *out_control; @@ -57,14 +51,21 @@ class PairReaxC : public Pair { reax_list *lists; mpi_datatypes *mpi_data; + PairReaxC(class LAMMPS *); + ~PairReaxC(); + void compute(int, int); + void settings(int, char **); + void coeff(int, char **); + void init_style(); + double init_one(int, int); + void *extract(const char *, int &); + private: double cutmax; int nelements; // # of unique elements char **elements; // names of unique elements - int *map; class FixReaxC *fix_reax; - double *chi,*eta,*gamma; int qeqflag; int setup_flag; int firstwarn; diff --git a/src/pair.h b/src/pair.h index a03f4c378d..86b07ece46 100644 --- a/src/pair.h +++ b/src/pair.h @@ -100,6 +100,8 @@ class Pair : protected Pointers { unsigned int datamask; unsigned int datamask_ext; + int allocated; // 0/1 = whether arrays are allocated + // public so external driver can check int compute_flag; // 0 if skip compute() // KOKKOS host/device flag and data masks @@ -203,7 +205,6 @@ class Pair : protected Pointers { int special_lj[4]; // copied from force->special_lj for Kokkos - int allocated; // 0/1 = whether arrays are allocated int suffix_flag; // suffix compatibility flag // pair_modify settings