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apply new APIs to a few representative cases

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This commit is contained in:
Axel Kohlmeyer
2022-03-02 21:31:35 -05:00
parent d4272815a3
commit a0996da644
13 changed files with 42 additions and 108 deletions
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32
src/compute_rdf.cpp
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@ -18,22 +18,22 @@
#include "compute_rdf.h"
#include <cmath>
#include <cstring>
#include "atom.h"
#include "update.h"
#include "force.h"
#include "pair.h"
#include "comm.h"
#include "domain.h"
#include "neighbor.h"
#include "neigh_request.h"
#include "neigh_list.h"
#include "error.h"
#include "force.h"
#include "group.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
#include "comm.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "neighbor.h"
#include "pair.h"
#include "update.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS;
using namespace MathConst;
@ -204,14 +204,10 @@ void ComputeRDF::init()
// (until next reneighbor), so it needs to contain atoms further
// than cutoff_user apart, just like a normal neighbor list does
int irequest = neighbor->request(this,instance_me);
neighbor->requests[irequest]->pair = 0;
neighbor->requests[irequest]->compute = 1;
neighbor->requests[irequest]->occasional = 1;
if (cutflag) {
neighbor->requests[irequest]->cut = 1;
neighbor->requests[irequest]->cutoff = mycutneigh;
}
if (cutflag)
neighbor->add_request(this,NeighConst::REQ_OCCASIONAL)->set_cutoff(mycutneigh);
else
neighbor->add_request(this,NeighConst::REQ_OCCASIONAL);
}
/* ---------------------------------------------------------------------- */