*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017, 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.
"Do a least squares fit of the second to the first structure before interpolating" }
};
const char *leg[] = { "Ref = 1\\Sst\\N conf", "Ref = 2\\Snd\\N conf" };
- FILE *fp = NULL;
+ FILE *fp = nullptr;
int i, isize, is_lsq, nat1, nat2;
t_trxstatus *status;
int *index, *index_lsq, *index_all, *dummy;
if (!parse_common_args(&argc, argv, PCA_CAN_VIEW,
NFILE, fnm, asize(pa), pa, asize(desc), desc,
- 0, NULL, &oenv))
+ 0, nullptr, &oenv))
{
return 0;
}
t_topology *top;
snew(top, 1);
- read_tps_conf(opt2fn("-f1", NFILE, fnm), top, NULL, &x1, NULL, box, FALSE);
+ read_tps_conf(opt2fn("-f1", NFILE, fnm), top, nullptr, &x1, nullptr, box, FALSE);
nat1 = top->atoms.nr;
- read_tps_conf(opt2fn("-f2", NFILE, fnm), top, NULL, &x2, NULL, box, FALSE);
+ read_tps_conf(opt2fn("-f2", NFILE, fnm), top, nullptr, &x2, nullptr, box, FALSE);
nat2 = top->atoms.nr;
if (nat1 != nat2)
{
for (i = 0; (i < ninterm); i++)
{
fac = dointerp(nat1, x1, x2, xx, i, ninterm, first, last);
- write_trx(status, nat1, dummy, &atoms, i, fac, box, xx, NULL, NULL);
+ write_trx(status, nat1, dummy, &atoms, i, fac, box, xx, nullptr, nullptr);
if (bRMS)
{
rms1 = rmsdev_ind(isize, index, mass, x1, xx);