* This file is part of the GROMACS molecular simulation package.
*
* Copyright (c) 2009-2017, The GROMACS development team.
- * Copyright (c) 2019, by the GROMACS development team, led by
+ * Copyright (c) 2019,2020, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
int* index,
gmx_bool bMW,
const t_topology* top,
- int ePBC,
+ PbcType pbcType,
rvec* x_ref)
{
int natoms, nfr_all, nfr, i, j, a, r, c, min_fr;
w_rls[a] = (bMW ? top->atoms.atom[index[a]].m : 1.0);
tot_mass += w_rls[a];
}
- gpbc = gmx_rmpbc_init(&top->idef, ePBC, natoms);
+ gpbc = gmx_rmpbc_init(&top->idef, pbcType, natoms);
do
{
FILE* out;
t_trxstatus* status;
t_topology top;
- int ePBC;
+ PbcType pbcType;
rvec * x_ref, *x;
matrix box, R;
real t;
return 0;
}
- read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &x_ref, nullptr, box, bMW);
+ read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &pbcType, &x_ref, nullptr, box, bMW);
- gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
+ gpbc = gmx_rmpbc_init(&top.idef, pbcType, top.atoms.nr);
gmx_rmpbc(gpbc, top.atoms.nr, box, x_ref);
if (reffit[0][0] != 'n')
{
get_refx(oenv, ftp2fn(efTRX, NFILE, fnm), reffit[0][2] == 'z' ? 3 : 2, skip, gnx, index,
- bMW, &top, ePBC, x_ref);
+ bMW, &top, pbcType, x_ref);
}
natoms = read_first_x(oenv, &status, ftp2fn(efTRX, NFILE, fnm), &t, &x, box);