*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017, 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.
gmx_trr_read_frame_header(status, &head, &bOK);
*natoms = head.natoms;
snew(*xav, *natoms);
- gmx_trr_read_frame_data(status, &head, box, *xav, NULL, NULL);
+ gmx_trr_read_frame_data(status, &head, box, *xav, nullptr, nullptr);
if ((head.t >= -1.1) && (head.t <= -0.9))
{
{
fprintf(stderr, "Eigenvectors in %s were determined without fitting\n", file);
sfree(*xref);
- *xref = NULL;
+ *xref = nullptr;
}
gmx_trr_read_frame_header(status, &head, &bOK);
- gmx_trr_read_frame_data(status, &head, box, *xav, NULL, NULL);
+ gmx_trr_read_frame_data(status, &head, box, *xav, nullptr, nullptr);
}
else
{
*bFit = TRUE;
- *xref = NULL;
+ *xref = nullptr;
}
*bDMA = (head.lambda > 0.5);
if ((head.t <= -0.01) || (head.t >= 0.01))
*nvec = 0;
while (gmx_trr_read_frame_header(status, &head, &bOK))
{
- gmx_trr_read_frame_data(status, &head, box, x, NULL, NULL);
+ gmx_trr_read_frame_data(status, &head, box, x, nullptr, nullptr);
if (*nvec >= snew_size)
{
snew_size += 10;
if (WriteXref == eWXR_YES)
{
/* misuse lambda: 0/1 mass weighted fit no/yes */
- gmx_trr_write_frame(trrout, -1, -1, bDMR ? 1.0 : 0.0, zerobox, natoms, xref, NULL, NULL);
+ gmx_trr_write_frame(trrout, -1, -1, bDMR ? 1.0 : 0.0, zerobox, natoms, xref, nullptr, nullptr);
}
else if (WriteXref == eWXR_NOFIT)
{
/* misuse lambda: -1 no fit */
- gmx_trr_write_frame(trrout, -1, -1, -1.0, zerobox, natoms, x, NULL, NULL);
+ gmx_trr_write_frame(trrout, -1, -1, -1.0, zerobox, natoms, x, nullptr, nullptr);
}
/* misuse lambda: 0/1 mass weighted analysis no/yes */
- gmx_trr_write_frame(trrout, 0, 0, bDMA ? 1.0 : 0.0, zerobox, natoms, xav, NULL, NULL);
+ gmx_trr_write_frame(trrout, 0, 0, bDMA ? 1.0 : 0.0, zerobox, natoms, xav, nullptr, nullptr);
for (i = 0; i <= (end-begin); i++)
{
}
/* Store the eigenvalue in the time field */
- gmx_trr_write_frame(trrout, begin+i, eigval[vec], 0, zerobox, natoms, x, NULL, NULL);
+ gmx_trr_write_frame(trrout, begin+i, eigval[vec], 0, zerobox, natoms, x, nullptr, nullptr);
}
gmx_trr_close(trrout);