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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14318 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2015-12-09 17:45:02 +00:00
parent 21260340e4
commit c2db79391f
2 changed files with 14 additions and 12 deletions
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23
src/USER-REAXC/pair_reax_c.h
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@ -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;

3
src/pair.h
View File

@ -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