small tweaks for better alignment and access to the LAMMPS Memory class

This commit is contained in:
Axel Kohlmeyer
2021-04-17 15:42:22 -04:00
parent 04c5b23d90
commit 87e74bc721
2 changed files with 5 additions and 1 deletions

View File

@ -94,6 +94,7 @@ PairReaxC::PairReaxC(LAMMPS *lmp) : Pair(lmp)
api->system->total_cap = 0;
api->system->my_atoms = nullptr;
api->system->pair_ptr = this;
api->system->mem_ptr = memory;
api->system->error_ptr = error;
api->control->error_ptr = error;
api->control->lmp_ptr = lmp;

View File

@ -30,6 +30,7 @@
namespace LAMMPS_NS {
class Error;
class LAMMPS;
class Memory;
class Pair;
}
@ -47,8 +48,8 @@ namespace ReaxFF
struct global_parameters
{
int n_global;
double* l;
int vdw_type;
double *l;
};
struct single_body_parameters
@ -213,6 +214,8 @@ namespace ReaxFF
LAMMPS_NS::Error *error_ptr;
LAMMPS_NS::Pair *pair_ptr;
LAMMPS_NS::Memory *mem_ptr;
int my_bonds;
int mincap,minhbonds;
double safezone, saferzone;