Merge pull request #4467 from evoyiatzis/patch-2

extend fix adapt to treat improper angles
This commit is contained in:
Axel Kohlmeyer
2025-04-02 12:18:40 -04:00
committed by GitHub
43 changed files with 416 additions and 20 deletions

View File

@ -31,6 +31,7 @@ Improper::Improper(LAMMPS *_lmp) : Pointers(_lmp)
{
energy = 0.0;
writedata = 0;
reinitflag = 1;
for (int i = 0; i < 4; i++) symmatoms[i] = 0;
allocated = 0;
@ -427,3 +428,15 @@ double Improper::memory_usage()
bytes += (double) comm->nthreads * maxvatom * 6 * sizeof(double);
return bytes;
}
/* -----------------------------------------------------------------------
reset all type-based improper params via init()
-------------------------------------------------------------------------- */
void Improper::reinit()
{
if (!reinitflag)
error->all(FLERR, "Fix adapt interface to this improper style not supported");
init();
}