*
* 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.
atoms = *atoms_solvt;
/* copy each residue from *atoms to a molecule in *molecule */
- moltypes = NULL;
+ moltypes = nullptr;
nrmoltypes = 0;
for (i = 0; i < atoms->nr; i++)
{
// but not in all).
t_atoms newAtoms;
init_t_atoms(&newAtoms, 0, FALSE);
- gmx::AtomsBuilder builder(&newAtoms, NULL);
+ gmx::AtomsBuilder builder(&newAtoms, nullptr);
builder.reserve(atoms->nr * nmol, atoms->nres * nmol);
std::vector<RVec> newX(atoms->nr * nmol);
std::vector<RVec> newV(!v->empty() ? atoms->nr * nmol : 0);
char *filename = gmxlibfn(fn);
snew(top_solvt, 1);
- readConformation(filename, top_solvt, &x_solvt, !v->empty() ? &v_solvt : NULL,
+ readConformation(filename, top_solvt, &x_solvt, !v->empty() ? &v_solvt : nullptr,
&ePBC_solvt, box_solvt, "solvent");
t_atoms *atoms_solvt = &top_solvt->atoms;
if (0 == atoms_solvt->nr)
bSkip = FALSE;
line++;
strcpy(buf2, buf);
- if ((temp = strchr(buf2, '\n')) != NULL)
+ if ((temp = strchr(buf2, '\n')) != nullptr)
{
temp[0] = '\0';
}
if (buf2[0] == '[')
{
buf2[0] = ' ';
- if ((temp = strchr(buf2, '\n')) != NULL)
+ if ((temp = strchr(buf2, '\n')) != nullptr)
{
temp[0] = '\0';
}
}
if (bSkip)
{
- if ((temp = strchr(buf, '\n')) != NULL)
+ if ((temp = strchr(buf, '\n')) != nullptr)
{
temp[0] = '\0';
}
t_filenm fnm[] = {
{ efSTX, "-cp", "protein", ffOPTRD },
{ efSTX, "-cs", "spc216", ffLIBRD},
- { efSTO, NULL, NULL, ffWRITE},
- { efTOP, NULL, NULL, ffOPTRW},
+ { efSTO, nullptr, nullptr, ffWRITE},
+ { efTOP, nullptr, nullptr, ffOPTRW},
};
#define NFILE asize(fnm)
/* Generate a solute configuration */
conf_prot = opt2fn("-cp", NFILE, fnm);
readConformation(conf_prot, top, &x,
- bReadV ? &v : NULL, &ePBC, box, "solute");
+ bReadV ? &v : nullptr, &ePBC, box, "solute");
if (bReadV && v.empty())
{
fprintf(stderr, "Note: no velocities found\n");
fprintf(stderr, "Writing generated configuration to %s\n", confout);
const char *outputTitle = (bProt ? *top->name : "Generated by gmx solvate");
write_sto_conf(confout, outputTitle, &top->atoms, as_rvec_array(x.data()),
- !v.empty() ? as_rvec_array(v.data()) : NULL, ePBC, box);
+ !v.empty() ? as_rvec_array(v.data()) : nullptr, ePBC, box);
/* print size of generated configuration */
fprintf(stderr, "\nOutput configuration contains %d atoms in %d residues\n",