*
* 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.
}
int sel;
- if (ffsel != NULL)
+ if (ffsel != nullptr)
{
sel = -1;
int cwdsel = -1;
{
pret = fgets(buf, STRLEN, stdin);
- if (pret != NULL)
+ if (pret != nullptr)
{
- sel = strtol(buf, NULL, 10);
+ sel = strtol(buf, nullptr, 10);
sel--;
}
}
- while (pret == NULL || (sel < 0) || (sel >= nff));
+ while (pret == nullptr || (sel < 0) || (sel >= nff));
/* Check for a current limitation of the fflib code.
* It will always read from the first ff directory in the list.
if (strcmp(wmsel, "none") == 0)
{
- *watermodel = NULL;
+ *watermodel = nullptr;
return;
}
{
fprintf(stderr, "No file '%s' found, will not include a water model\n",
fn_watermodels);
- *watermodel = NULL;
+ *watermodel = nullptr;
return;
}
fp = fflib_open(fn_list);
printf("\nSelect the Water Model:\n");
nwm = 0;
- model = NULL;
+ model = nullptr;
while (get_a_line(fp, buf, STRLEN))
{
srenew(model, nwm+1);
{
pret = fgets(buf, STRLEN, stdin);
- if (pret != NULL)
+ if (pret != nullptr)
{
- sel = strtol(buf, NULL, 10);
+ sel = strtol(buf, nullptr, 10);
sel--;
}
}
- while (pret == NULL || sel < 0 || sel > nwm);
+ while (pret == nullptr || sel < 0 || sel > nwm);
if (sel == nwm)
{
- *watermodel = NULL;
+ *watermodel = nullptr;
}
else
{
}
GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
- if (strchr(ffdir, '/') == NULL)
+ if (strchr(ffdir, '/') == nullptr)
{
fprintf(out, ";\tForce field was read from the standard GROMACS share directory.\n;\n\n");
}
fprintf(out, "; Include forcefield parameters\n");
p = strrchr(ffdir, '/');
- p = (ffdir[0] == '.' || p == NULL) ? ffdir : p+1;
+ p = (ffdir[0] == '.' || p == nullptr) ? ffdir : p+1;
fprintf(out, "#include \"%s/%s\"\n\n", p, fflib_forcefield_itp());
}
fprintf(out, "; Include water topology\n");
p = strrchr(ffdir, '/');
- p = (ffdir[0] == '.' || p == NULL) ? ffdir : p+1;
+ p = (ffdir[0] == '.' || p == nullptr) ? ffdir : p+1;
fprintf(out, "#include \"%s/%s.itp\"\n", p, water);
fprintf(out, "\n");
for (i = 0; (i < nincl); i++)
{
incl = strrchr(incls[i], DIR_SEPARATOR);
- if (incl == NULL)
+ if (incl == nullptr)
{
incl = incls[i];
}
gmx_fatal(FARGS, "Trying to make impossible special bond (%s-%s)!",
ssbonds[i].a1, ssbonds[i].a2);
}
- add_param(ps, ai, aj, NULL, NULL);
+ add_param(ps, ai, aj, nullptr, nullptr);
}
}
fprintf(stderr, "Warning: Short Bond (%d-%d = %g nm)\n",
ai+1, aj+1, std::sqrt(dist2));
}
- add_param(psb, ai, aj, NULL, hb[resind].rb[ebtsBONDS].b[j].s);
+ add_param(psb, ai, aj, nullptr, hb[resind].rb[ebtsBONDS].b[j].s);
}
}
/* add bonds from list of hacks (each added atom gets a bond) */
for (j = 0; j < hb[resind].nhack; j++)
{
if ( ( hb[resind].hack[j].tp > 0 ||
- hb[resind].hack[j].oname == NULL ) &&
+ hb[resind].hack[j].oname == nullptr ) &&
strcmp(hb[resind].hack[j].a[0], *(atoms->atomname[i])) == 0)
{
switch (hb[resind].hack[j].tp)
{
- case 9: /* COOH terminus */
- add_param(psb, i, i+1, NULL, NULL); /* C-O */
- add_param(psb, i, i+2, NULL, NULL); /* C-OA */
- add_param(psb, i+2, i+3, NULL, NULL); /* OA-H */
+ case 9: /* COOH terminus */
+ add_param(psb, i, i+1, nullptr, nullptr); /* C-O */
+ add_param(psb, i, i+2, nullptr, nullptr); /* C-OA */
+ add_param(psb, i+2, i+3, nullptr, nullptr); /* OA-H */
break;
default:
for (k = 0; (k < hb[resind].hack[j].nr); k++)
{
- add_param(psb, i, i+k+1, NULL, NULL);
+ add_param(psb, i, i+k+1, nullptr, nullptr);
}
}
}
/* first the termini */
for (i = 0; i < nterpairs; i++)
{
- if (rn[i] >= 0 && ntdb[i] != NULL)
+ if (rn[i] >= 0 && ntdb[i] != nullptr)
{
copy_t_hackblock(ntdb[i], &(*hb)[rn[i]]);
}
- if (rc[i] >= 0 && ctdb[i] != NULL)
+ if (rc[i] >= 0 && ctdb[i] != nullptr)
{
merge_t_hackblock(ctdb[i], &(*hb)[rc[i]]);
}
}
bRM = merge_t_bondeds(res->rb, (*hb)[i].rb, tern >= 0, terc >= 0);
- if (bRM && ((tern >= 0 && ntdb[tern] == NULL) ||
- (terc >= 0 && ctdb[terc] == NULL)))
+ if (bRM && ((tern >= 0 && ntdb[tern] == nullptr) ||
+ (terc >= 0 && ctdb[terc] == nullptr)))
{
gmx_fatal(FARGS, "There is a dangling bond at at least one of the terminal ends and the force field does not provide terminal entries or files. Fix your terminal residues so that they match the residue database (.rtp) entries, or provide terminal database entries (.tdb).");
}
/* find atom in restp */
for (l = 0; l < (*restp)[i].natom; l++)
{
- if ( ( (*hb)[i].hack[j].oname == NULL &&
+ if ( ( (*hb)[i].hack[j].oname == nullptr &&
strcmp((*hb)[i].hack[j].a[0], *(*restp)[i].atomname[l]) == 0 ) ||
- ( (*hb)[i].hack[j].oname != NULL &&
+ ( (*hb)[i].hack[j].oname != nullptr &&
strcmp((*hb)[i].hack[j].oname, *(*restp)[i].atomname[l]) == 0 ) )
{
break;
/* Deleting can happen also only on the input atoms,
* not necessarily always on the rtp entry.
*/
- if (!((*hb)[i].hack[j].oname != NULL &&
- (*hb)[i].hack[j].nname != NULL) &&
- !((*hb)[i].hack[j].oname != NULL &&
- (*hb)[i].hack[j].nname == NULL))
+ if (!((*hb)[i].hack[j].oname != nullptr &&
+ (*hb)[i].hack[j].nname != nullptr) &&
+ !((*hb)[i].hack[j].oname != nullptr &&
+ (*hb)[i].hack[j].nname == nullptr))
{
gmx_fatal(FARGS,
"atom %s not found in buiding block %d%s "
"while combining tdb and rtp",
- (*hb)[i].hack[j].oname != NULL ?
+ (*hb)[i].hack[j].oname != nullptr ?
(*hb)[i].hack[j].oname : (*hb)[i].hack[j].a[0],
i+1, *resinfo[i].rtp);
}
}
else
{
- if ( (*hb)[i].hack[j].oname == NULL)
+ if ( (*hb)[i].hack[j].oname == nullptr)
{
/* we're adding: */
add_atom_to_restp(&(*restp)[i], l, &(*hb)[i].hack[j]);
else
{
/* oname != NULL */
- if ( (*hb)[i].hack[j].nname == NULL)
+ if ( (*hb)[i].hack[j].nname == nullptr)
{
/* we're deleting */
if (debug)
bDeleted = FALSE;
for (j = 0; j < hbr->nhack; j++)
{
- if (hbr->hack[j].oname != NULL && hbr->hack[j].nname != NULL &&
+ if (hbr->hack[j].oname != nullptr && hbr->hack[j].nname != nullptr &&
gmx_strcasecmp(oldnm, hbr->hack[j].oname) == 0)
{
/* This is a replace entry. */
for (k = 0; k < hbr->nhack; k++)
{
if (k != j &&
- hbr->hack[k].oname != NULL && hbr->hack[k].nname != NULL &&
+ hbr->hack[k].oname != nullptr && hbr->hack[k].nname != nullptr &&
gmx_strcasecmp(hbr->hack[k].nname, hbr->hack[j].oname) == 0)
{
/* The replace in hack[j] replaces an atom that
bFoundInAdd = FALSE;
for (k = 0; k < hbr->nhack; k++)
{
- if (hbr->hack[k].oname == NULL &&
- hbr->hack[k].nname != NULL &&
+ if (hbr->hack[k].oname == nullptr &&
+ hbr->hack[k].nname != nullptr &&
atomname_cmp_nr(newnm, &hbr->hack[k], &anmnr))
{
if (anmnr <= 1)
snew(pdba->atomname[atind], 1);
*pdba->atomname[atind] = gmx_strdup(newnm);
}
- else if (hbr->hack[j].oname != NULL && hbr->hack[j].nname == NULL &&
+ else if (hbr->hack[j].oname != nullptr && hbr->hack[j].nname == nullptr &&
gmx_strcasecmp(oldnm, hbr->hack[j].oname) == 0)
{
/* This is a delete entry, check if this atom is present
/* Skip this CMAP entry if it refers to residues before the
* first or after the last residue.
*/
- if (((strchr(pname, '-') != NULL) && (residx == 0)) ||
- ((strchr(pname, '+') != NULL) && (residx == nres-1)))
+ if (((strchr(pname, '-') != nullptr) && (residx == 0)) ||
+ ((strchr(pname, '+') != nullptr) && (residx == nres-1)))
{
bAddCMAP = FALSE;
break;
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff