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modified versions of creating atoms on subset of lattice, ditto for set type/fraction

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Steve Plimpton
2020-01-21 13:31:47 -07:00
parent 4ea679dd54
commit 90ff2eb6c9
13 changed files with 486 additions and 238 deletions
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15
src/atom_vec.cpp
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@ -19,6 +19,8 @@
#include "error.h"
#include "utils.h"
#include "comm.h"
using namespace LAMMPS_NS;
#define DELTA 16384
@ -108,6 +110,19 @@ int AtomVec::grow_nmax_bonus(int nmax_bonus)
return nmax_bonus;
}
/* ----------------------------------------------------------------------
roundup N so it is a multiple of DELTA
error if N exceeds 32-bit int, since will be used as arg to grow()
------------------------------------------------------------------------- */
bigint AtomVec::roundup(bigint n)
{
if (n % DELTA) n = n/DELTA * DELTA + DELTA;
if (n > MAXSMALLINT)
error->one(FLERR,"Too many atoms created on one or more procs");
return n;
}
/* ----------------------------------------------------------------------
unpack one line from Velocities section of data file
------------------------------------------------------------------------- */