ICODE-ADC/lammps
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move Force::bounds() and Force::boundsbig() to utils.

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This commit is contained in:
Axel Kohlmeyer
2020-08-29 18:23:03 -04:00
parent 3be064748d
commit fcd0b9f78f
233 changed files with 751 additions and 498 deletions
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5
src/compute_rdf.cpp
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@ -32,6 +32,7 @@
#include "memory.h"
#include "error.h"
#include "comm.h"
#include "utils.h"
using namespace LAMMPS_NS;
using namespace MathConst;
@ -98,8 +99,8 @@ ComputeRDF::ComputeRDF(LAMMPS *lmp, int narg, char **arg) :
} else {
iarg = 4;
for (int ipair = 0; ipair < npairs; ipair++) {
force->bounds(FLERR,arg[iarg],atom->ntypes,ilo[ipair],ihi[ipair]);
force->bounds(FLERR,arg[iarg+1],atom->ntypes,jlo[ipair],jhi[ipair]);
utils::bounds(FLERR,arg[iarg],1,atom->ntypes,ilo[ipair],ihi[ipair],error);
utils::bounds(FLERR,arg[iarg+1],1,atom->ntypes,jlo[ipair],jhi[ipair],error);
if (ilo[ipair] > ihi[ipair] || jlo[ipair] > jhi[ipair])
error->all(FLERR,"Illegal compute rdf command");
iarg += 2;