static void calc_pbc_cluster(int ecenter, int nrefat, t_topology *top, int ePBC,
- rvec x[], atom_id index[],
- rvec clust_com, matrix box, rvec clustercenter)
+ rvec x[], atom_id index[], matrix box)
{
int m, i, j, j0, j1, jj, ai, aj;
int imin, jmin;
static char *exec_command = NULL;
static real dropunder = 0, dropover = 0;
static gmx_bool bRound = FALSE;
- static rvec clustercenter = {0, 0, 0};
t_pargs
pa[] =
{ "-box", FALSE, etRVEC,
{ newbox },
"Size for new cubic box (default: read from input)" },
- { "-clustercenter", FALSE, etRVEC,
- { clustercenter },
- "Optional starting point for pbc cluster option" },
{ "-trans", FALSE, etRVEC,
{ trans },
"All coordinates will be translated by trans. This "
}
else if (bCluster)
{
- rvec com;
-
- calc_pbc_cluster(ecenter, ifit, &top, ePBC, fr.x, ind_fit, com, fr.box, clustercenter);
+ calc_pbc_cluster(ecenter, ifit, &top, ePBC, fr.x, ind_fit, fr.box);
}
if (bPFit)