/*
* This file is part of the GROMACS molecular simulation package.
*
- * Copyright (c) 2009,2010,2011,2012,2013,2014,2015,2016, by the GROMACS development team, led by
+ * Copyright (c) 2009,2010,2011,2012,2013,2014,2015,2016,2017, 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.
real xf;
matrix box, R;
real *w_rls;
- gmx_rmpbc_t gpbc = NULL;
+ gmx_rmpbc_t gpbc = nullptr;
nfr_all = 0;
{
copy_rvec(x[index[i]], xi[nfr][i]);
}
- reset_x(gnx, NULL, gnx, NULL, xi[nfr], w_rls);
+ reset_x(gnx, nullptr, gnx, nullptr, xi[nfr], w_rls);
nfr++;
if (nfr % 100 == 0)
{
"the rotation matrix."
};
const char *reffit[] =
- { NULL, "none", "xyz", "xy", NULL };
+ { nullptr, "none", "xyz", "xy", nullptr };
static int skip = 1;
static gmx_bool bFitXY = FALSE, bMW = TRUE;
t_pargs pa[] = {
int natoms, i;
char *grpname;
int gnx;
- gmx_rmpbc_t gpbc = NULL;
+ gmx_rmpbc_t gpbc = nullptr;
int *index;
gmx_output_env_t *oenv;
real *w_rls;
const char *leg[] = { "xx", "xy", "xz", "yx", "yy", "yz", "zx", "zy", "zz" };
#define NLEG asize(leg)
t_filenm fnm[] = {
- { efTRX, "-f", NULL, ffREAD },
- { efTPS, NULL, NULL, ffREAD },
- { efNDX, NULL, NULL, ffOPTRD },
- { efXVG, NULL, "rotmat", ffWRITE }
+ { efTRX, "-f", nullptr, ffREAD },
+ { efTPS, nullptr, nullptr, ffREAD },
+ { efNDX, nullptr, nullptr, ffOPTRD },
+ { efXVG, nullptr, "rotmat", ffWRITE }
};
#define NFILE asize(fnm)
if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW,
- NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, NULL, &oenv))
+ NFILE, fnm, asize(pa), pa, asize(desc), desc, 0, nullptr, &oenv))
{
return 0;
}
- read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &x_ref, NULL, box, bMW);
+ read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &x_ref, nullptr, box, bMW);
gpbc = gmx_rmpbc_init(&top.idef, ePBC, top.atoms.nr);
get_index(&top.atoms, ftp2fn_null(efNDX, NFILE, fnm), 1, &gnx, &index, &grpname);
- GMX_RELEASE_ASSERT(reffit[0] != NULL, "Options inconsistency; reffit[0] is NULL");
+ GMX_RELEASE_ASSERT(reffit[0] != nullptr, "Options inconsistency; reffit[0] is NULL");
if (reffit[0][0] != 'n')
{
get_refx(oenv, ftp2fn(efTRX, NFILE, fnm), reffit[0][2] == 'z' ? 3 : 2, skip,
if (reffit[0][0] == 'n')
{
- reset_x(gnx, index, natoms, NULL, x_ref, w_rls);
+ reset_x(gnx, index, natoms, nullptr, x_ref, w_rls);
}
out = xvgropen(ftp2fn(efXVG, NFILE, fnm),
{
gmx_rmpbc(gpbc, natoms, box, x);
- reset_x(gnx, index, natoms, NULL, x, w_rls);
+ reset_x(gnx, index, natoms, nullptr, x, w_rls);
if (bFitXY)
{