*
* 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.
}
if (*nb == -1)
{
- *nb = strtol(nb_str, NULL, 10);
+ *nb = strtol(nb_str, nullptr, 10);
}
if ((*nb < 1) || (*nb >= eNBF_NR))
{
}
if (*comb == -1)
{
- *comb = strtol(comb_str, NULL, 10);
+ *comb = strtol(comb_str, nullptr, 10);
}
if ((*comb < 1) || (*comb >= eCOMB_NR))
{
int n, len;
int ncppopts = 0;
const char *cppadds[2];
- char **cppopts = NULL;
+ char **cppopts = nullptr;
const char *option[2] = { "-D", "-I" };
const char *nopt[2] = { "define", "include" };
const char *ptr;
}
}
srenew(cppopts, ++ncppopts);
- cppopts[ncppopts-1] = NULL;
+ cppopts[ncppopts-1] = nullptr;
return cppopts;
}
const t_atoms *mol_atoms;
atoms->nr = 0;
- atoms->atom = NULL;
+ atoms->atom = nullptr;
for (mb = 0; mb < nmolb; mb++)
{
{
FILE *out;
int i, sl, nb_funct;
- char *pline = NULL, **title = NULL;
+ char *pline = nullptr, **title = nullptr;
char line[STRLEN], errbuf[256], comb_str[256], nb_str[256];
char genpairs[32];
char *dirstr, *dummy2;
int nrcopies, nmol, nmolb = 0, nscan, ncombs, ncopy;
double fLJ, fQQ, fPOW;
- gmx_molblock_t *molb = NULL;
- t_molinfo *mi0 = NULL;
+ gmx_molblock_t *molb = nullptr;
+ t_molinfo *mi0 = nullptr;
DirStack *DS;
directive d, newd;
t_nbparam **nbparam, **pair;
/* File handling variables */
int status, done;
gmx_cpp_t handle;
- char *tmp_line = NULL;
+ char *tmp_line = nullptr;
char warn_buf[STRLEN];
const char *floating_point_arithmetic_tip =
"Total charge should normally be an integer. See\n"
}
else
{
- out = NULL;
+ out = nullptr;
}
/* open input file */
DS_Init(&DS); /* directive stack */
nmol = 0; /* no molecules yet... */
d = d_invalid; /* first thing should be a directive */
- nbparam = NULL; /* The temporary non-bonded matrix */
- pair = NULL; /* The temporary pair interaction matrix */
- block2 = NULL; /* the extra exclusions */
+ nbparam = nullptr; /* The temporary non-bonded matrix */
+ pair = nullptr; /* The temporary pair interaction matrix */
+ block2 = nullptr; /* the extra exclusions */
nb_funct = F_LJ;
*reppow = 12.0; /* Default value for repulsion power */
- *intermolecular_interactions = NULL;
+ *intermolecular_interactions = nullptr;
/* Init the number of CMAP torsion angles and grid spacing */
plist[F_CMAP].grid_spacing = 0;
* skip spaces and tabs on either side of directive
*/
dirstr = gmx_strdup((pline+1));
- if ((dummy2 = strchr (dirstr, CLOSEDIR)) != NULL)
+ if ((dummy2 = strchr (dirstr, CLOSEDIR)) != nullptr)
{
(*dummy2) = 0;
}
if (d == d_intermolecular_interactions)
{
- if (*intermolecular_interactions == NULL)
+ if (*intermolecular_interactions == nullptr)
{
/* We (mis)use the moleculetype processing
* to process the intermolecular interactions
break;
case d_atomtypes:
push_at(symtab, atype, batype, pline, nb_funct,
- &nbparam, bGenPairs ? &pair : NULL, wi);
+ &nbparam, bGenPairs ? &pair : nullptr, wi);
break;
case d_bondtypes:
- push_bt(d, plist, 2, NULL, batype, pline, wi);
+ push_bt(d, plist, 2, nullptr, batype, pline, wi);
break;
case d_constrainttypes:
- push_bt(d, plist, 2, NULL, batype, pline, wi);
+ push_bt(d, plist, 2, nullptr, batype, pline, wi);
break;
case d_pairtypes:
if (bGenPairs)
}
else
{
- push_bt(d, plist, 2, atype, NULL, pline, wi);
+ push_bt(d, plist, 2, atype, nullptr, pline, wi);
}
break;
case d_angletypes:
- push_bt(d, plist, 3, NULL, batype, pline, wi);
+ push_bt(d, plist, 3, nullptr, batype, pline, wi);
break;
case d_dihedraltypes:
/* Special routine that can read both 2 and 4 atom dihedral definitions. */
if (!bReadMolType)
{
int ntype;
- if (opts->couple_moltype != NULL &&
+ if (opts->couple_moltype != nullptr &&
(opts->couple_lam0 == ecouplamNONE ||
opts->couple_lam0 == ecouplamQ ||
opts->couple_lam1 == ecouplamNONE ||
opts->couple_lam1 == ecouplamQ))
{
dcatt = add_atomtype_decoupled(symtab, atype,
- &nbparam, bGenPairs ? &pair : NULL);
+ &nbparam, bGenPairs ? &pair : nullptr);
}
ntype = get_atomtype_ntypes(atype);
ncombs = (ntype*(ntype+1))/2;
molb[nmolb].nmol = nrcopies;
nmolb++;
- bCouple = (opts->couple_moltype != NULL &&
+ bCouple = (opts->couple_moltype != nullptr &&
(gmx_strcasecmp("system", opts->couple_moltype) == 0 ||
strcmp(*(mi0->name), opts->couple_moltype) == 0));
if (bCouple)
}
}
sfree(pline);
- pline = NULL;
+ pline = nullptr;
}
}
while (!done);
done_bond_atomtype(&batype);
- if (*intermolecular_interactions != NULL)
+ if (*intermolecular_interactions != nullptr)
{
sfree(mi0->atoms.atom);
}
}
else
{
- tmpfile = NULL;
+ tmpfile = nullptr;
}
if (bVerbose)
* not by the gromacs routines
*/
int qm_max = 0, qm_nr = 0, link_nr = 0, link_max = 0;
- int *qm_arr = NULL, *link_arr = NULL;
+ int *qm_arr = nullptr, *link_arr = nullptr;
gmx_bool *bQMMM, *blink;
/* First we search and select the QM atoms in an qm_arr array that
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff