Commit 622cfd57 authored by Andrew Schultz's avatar Andrew Schultz
Browse files

Add single2nd_enable flag for Pair

parent 343bc728

src/USER-HMA/compute_hma.cpp

+7 −0
Original line number Diff line number Diff line
@@ -169,6 +169,13 @@ ComputeHMA::~ComputeHMA() 
/* ---------------------------------------------------------------------- */



void ComputeHMA::init() {

  if (computeCv>-1) {

    if (force->pair == NULL)

      error->all(FLERR,"No pair style is defined for compute hma cv");

    if (force->pair->single_enable == 0)

      error->all(FLERR,"Pair style does not support compute hma cv");

  }



  int irequest = neighbor->request(this,instance_me);

  neighbor->requests[irequest]->pair = 0; 

  neighbor->requests[irequest]->compute = 1;

src/pair.cpp

+1 −0
Original line number Diff line number Diff line
@@ -60,6 +60,7 @@ Pair::Pair(LAMMPS *lmp) : Pointers(lmp) 
  comm_forward = comm_reverse = comm_reverse_off = 0;



  single_enable = 1;

  single2nd_enable = 0;

  restartinfo = 1;

  respa_enable = 0;

  one_coeff = 0;

src/pair.h

+1 −0
Original line number Diff line number Diff line
@@ -46,6 +46,7 @@ class Pair : protected Pointers { 
  int comm_reverse_off;          // size of reverse comm even if newton off



  int single_enable;             // 1 if single() routine exists

  int single2nd_enable;          // 1 if single2nd() routine exists

  int restartinfo;               // 1 if pair style writes restart info

  int respa_enable;              // 1 if inner/middle/outer rRESPA routines

  int one_coeff;                 // 1 if allows only one coeff * * call

src/pair_lj_smooth_linear.cpp

+3 −1
Original line number Diff line number Diff line
@@ -30,7 +30,9 @@ using namespace LAMMPS_NS; 


/* ---------------------------------------------------------------------- */



PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) {}

PairLJSmoothLinear::PairLJSmoothLinear(LAMMPS *lmp) : Pair(lmp) {

  single2nd_enable = 1;

}



/* ---------------------------------------------------------------------- */

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