*
* 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.
const char *egrp_nm[egNR+1] = {
"Coul-SR", "LJ-SR", "Buck-SR",
- "Coul-14", "LJ-14", NULL
+ "Coul-14", "LJ-14", nullptr
};
t_forcerec *mk_forcerec(void)
/* Check if we are doing QM on this group */
qm = FALSE;
- if (qm_grpnr != NULL)
+ if (qm_grpnr != nullptr)
{
for (j = j0; j < j1 && !qm; j++)
{
}
n_solvent_parameters = 0;
- solvent_parameters = NULL;
+ solvent_parameters = nullptr;
/* Allocate temporary array for solvent type */
snew(cg_sp, mtop->nmolblock);
{
check_solvent_cg(molt, cg_mol, nmol,
mtop->groups.grpnr[egcQMMM] ?
- mtop->groups.grpnr[egcQMMM]+at_offset+am : 0,
+ mtop->groups.grpnr[egcQMMM]+at_offset+am : nullptr,
&mtop->groups.grps[egcQMMM],
fr,
&n_solvent_parameters, &solvent_parameters,
}
sfree(cg_sp);
- if (bestsol != esolNO && fp != NULL)
+ if (bestsol != esolNO && fp != nullptr)
{
fprintf(fp, "\nEnabling %s-like water optimization for %d molecules.\n\n",
esol_names[bestsol],
{
bId = FALSE;
}
- if (mtop->groups.grpnr[egcQMMM] != NULL)
+ if (mtop->groups.grpnr[egcQMMM] != nullptr)
{
for (ai = a0; ai < a1; ai++)
{
{
if (fr->eeltype == eelGRF)
{
- calc_rffac(NULL, fr->eeltype, fr->epsilon_r, fr->epsilon_rf,
+ calc_rffac(nullptr, fr->eeltype, fr->epsilon_r, fr->epsilon_rf,
fr->rcoulomb, fr->temp, fr->zsquare, box,
&fr->kappa, &fr->k_rf, &fr->c_rf);
}
int ntp, *typecount;
gmx_bool bBHAM;
real *nbfp;
- real *nbfp_comb = NULL;
+ real *nbfp_comb = nullptr;
ntp = fr->ntype;
bBHAM = fr->bBHAM;
sfree(nbfp_comb);
}
- if (fplog != NULL)
+ if (fplog != nullptr)
{
if (fr->eDispCorr == edispcAllEner ||
fr->eDispCorr == edispcAllEnerPres)
char buf[STRLEN];
int i, j;
- if (tabfn == NULL)
+ if (tabfn == nullptr)
{
if (debug)
{
int ncount, *count;
bondedtable_t *tab;
- tab = NULL;
+ tab = nullptr;
ncount = 0;
- count = NULL;
+ count = nullptr;
count_tables(ftype1, ftype2, mtop, &ncount, &count);
// Are there any relevant tabulated bond interactions?
(ir->implicit_solvent == eisGBSA && (ir->gb_algorithm == egbSTILL ||
ir->gb_algorithm == egbHCT ||
ir->gb_algorithm == egbOBC))) &&
- getenv("GMX_NO_ALLVSALL") == NULL
+ getenv("GMX_NO_ALLVSALL") == nullptr
);
if (bAllvsAll && ir->opts.ngener > 1)
if (bPrintNote)
{
- if (fp != NULL)
+ if (fp != nullptr)
{
fprintf(fp, "\n%s\n", note);
}
#endif /* GMX_NBNXN_SIMD_2XNN && GMX_NBNXN_SIMD_4XN */
- if (getenv("GMX_NBNXN_SIMD_4XN") != NULL)
+ if (getenv("GMX_NBNXN_SIMD_4XN") != nullptr)
{
#ifdef GMX_NBNXN_SIMD_4XN
*kernel_type = nbnxnk4xN_SIMD_4xN;
gmx_fatal(FARGS, "SIMD 4xN kernels requested, but GROMACS has been compiled without support for these kernels");
#endif
}
- if (getenv("GMX_NBNXN_SIMD_2XNN") != NULL)
+ if (getenv("GMX_NBNXN_SIMD_2XNN") != nullptr)
{
#ifdef GMX_NBNXN_SIMD_2XNN
*kernel_type = nbnxnk4xN_SIMD_2xNN;
(GMX_SIMD_REAL_WIDTH >= 4 && GMX_SIMD_HAVE_FMA && !GMX_DOUBLE) || GMX_SIMD_IBM_QPX
*ewald_excl = ewaldexclAnalytical;
#endif
- if (getenv("GMX_NBNXN_EWALD_TABLE") != NULL)
+ if (getenv("GMX_NBNXN_EWALD_TABLE") != nullptr)
{
*ewald_excl = ewaldexclTable;
}
- if (getenv("GMX_NBNXN_EWALD_ANALYTICAL") != NULL)
+ if (getenv("GMX_NBNXN_EWALD_ANALYTICAL") != nullptr)
{
*ewald_excl = ewaldexclAnalytical;
}
const char *lookup_nbnxn_kernel_name(int kernel_type)
{
- const char *returnvalue = NULL;
+ const char *returnvalue = nullptr;
switch (kernel_type)
{
case nbnxnkNotSet:
case nbnxnkNR:
default:
gmx_fatal(FARGS, "Illegal kernel type selected");
- returnvalue = NULL;
+ returnvalue = nullptr;
break;
}
return returnvalue;
}
}
- if (bDoNonbonded && fp != NULL)
+ if (bDoNonbonded && fp != nullptr)
{
fprintf(fp, "\nUsing %s %dx%d non-bonded kernels\n\n",
lookup_nbnxn_kernel_name(*kernel_type),
*bUseGPU = FALSE;
- bEmulateGPUEnvVarSet = (getenv("GMX_EMULATE_GPU") != NULL);
+ bEmulateGPUEnvVarSet = (getenv("GMX_EMULATE_GPU") != nullptr);
/* Run GPU emulation mode if GMX_EMULATE_GPU is defined. Because
* GPUs (currently) only handle non-bonded calculations, we will
{
init_ewald_f_table(ic, rtab);
- if (fp != NULL)
+ if (fp != nullptr)
{
fprintf(fp, "Initialized non-bonded Ewald correction tables, spacing: %.2e size: %d\n\n",
1/ic->tabq_scale, ic->tabq_size);
}
}
- if (fp != NULL)
+ if (fp != nullptr)
{
real dispersion_shift;
&bEmulateGPU,
fr->gpu_opt);
- nbv->nbs = NULL;
+ nbv->nbs = nullptr;
nbv->min_ci_balanced = 0;
nbv->ngrp = (DOMAINDECOMP(cr) ? 2 : 1);
for (i = 0; i < nbv->ngrp; i++)
{
nbv->grp[i].nbl_lists.nnbl = 0;
- nbv->grp[i].nbat = NULL;
+ nbv->grp[i].nbat = nullptr;
nbv->grp[i].kernel_type = nbnxnkNotSet;
if (i == 0) /* local */
}
else /* non-local */
{
- if (nbpu_opt != NULL && strcmp(nbpu_opt, "gpu_cpu") == 0)
+ if (nbpu_opt != nullptr && strcmp(nbpu_opt, "gpu_cpu") == 0)
{
/* Use GPU for local, select a CPU kernel for non-local */
pick_nbnxn_kernel(fp, mdlog, fr->use_simd_kernels,
}
nbnxn_init_search(&nbv->nbs,
- DOMAINDECOMP(cr) ? &cr->dd->nc : NULL,
- DOMAINDECOMP(cr) ? domdec_zones(cr->dd) : NULL,
+ DOMAINDECOMP(cr) ? &cr->dd->nc : nullptr,
+ DOMAINDECOMP(cr) ? domdec_zones(cr->dd) : nullptr,
bFEP_NonBonded,
gmx_omp_nthreads_get(emntPairsearch));
if (fr->vdwtype == evdwCUT &&
(fr->vdw_modifier == eintmodNONE ||
fr->vdw_modifier == eintmodPOTSHIFT) &&
- getenv("GMX_NO_LJ_COMB_RULE") == NULL)
+ getenv("GMX_NO_LJ_COMB_RULE") == nullptr)
{
/* Plain LJ cut-off: we can optimize with combination rules */
enbnxninitcombrule = enbnxninitcombruleDETECT;
}
#endif /* GMX_THREAD_MPI */
- if ((env = getenv("GMX_NB_MIN_CI")) != NULL)
+ if ((env = getenv("GMX_NB_MIN_CI")) != nullptr)
{
char *end;
gmx_bool usingGpu(nonbonded_verlet_t *nbv)
{
- return nbv != NULL && nbv->bUseGPU;
+ return nbv != nullptr && nbv->bUseGPU;
}
void init_forcerec(FILE *fp,
gmx_bool bFEP_NonBonded;
int *nm_ind, egp_flags;
- if (fr->hwinfo == NULL)
+ if (fr->hwinfo == nullptr)
{
/* Detect hardware, gather information.
* In mdrun, hwinfo has already been set before calling init_forcerec.
fr->sc_sigma6_def = gmx::power6(ir->fepvals->sc_sigma);
env = getenv("GMX_SCSIGMA_MIN");
- if (env != NULL)
+ if (env != nullptr)
{
dbl = 0;
sscanf(env, "%20lf", &dbl);
}
fr->bNonbonded = TRUE;
- if (getenv("GMX_NO_NONBONDED") != NULL)
+ if (getenv("GMX_NO_NONBONDED") != nullptr)
{
/* turn off non-bonded calculations */
fr->bNonbonded = FALSE;
* can be used with water optimization, and disable it if that is not the case.
*/
- if (getenv("GMX_NB_GENERIC") != NULL)
+ if (getenv("GMX_NB_GENERIC") != nullptr)
{
- if (fp != NULL)
+ if (fp != nullptr)
{
fprintf(fp,
"Found environment variable GMX_NB_GENERIC.\n"
bNoSolvOpt = TRUE;
}
- if ( (getenv("GMX_DISABLE_SIMD_KERNELS") != NULL) || (getenv("GMX_NOOPTIMIZEDKERNELS") != NULL) )
+ if ( (getenv("GMX_DISABLE_SIMD_KERNELS") != nullptr) || (getenv("GMX_NOOPTIMIZEDKERNELS") != nullptr) )
{
fr->use_simd_kernels = FALSE;
- if (fp != NULL)
+ if (fp != nullptr)
{
fprintf(fp,
"\nFound environment variable GMX_DISABLE_SIMD_KERNELS.\n"
fr->bBHAM = (mtop->ffparams.functype[0] == F_BHAM);
/* Check if we can/should do all-vs-all kernels */
- fr->bAllvsAll = can_use_allvsall(ir, FALSE, NULL, NULL);
- fr->AllvsAll_work = NULL;
- fr->AllvsAll_workgb = NULL;
+ fr->bAllvsAll = can_use_allvsall(ir, FALSE, nullptr, nullptr);
+ fr->AllvsAll_work = nullptr;
+ fr->AllvsAll_workgb = nullptr;
/* All-vs-all kernels have not been implemented in 4.6 and later.
* See Redmine #1249. */
if (fr->bAllvsAll)
{
fr->bAllvsAll = FALSE;
- if (fp != NULL)
+ if (fp != nullptr)
{
fprintf(fp,
"\nYour simulation settings would have triggered the efficient all-vs-all\n"
{
fprintf(stderr, "\n%s\n", note);
}
- if (fp != NULL)
+ if (fp != nullptr)
{
fprintf(fp, "\n%s\n", note);
}
{
fr->bMolPBC = TRUE;
- if (getenv("GMX_USE_GRAPH") != NULL)
+ if (getenv("GMX_USE_GRAPH") != nullptr)
{
fr->bMolPBC = FALSE;
if (fp)
fr->cg_nalloc = ncg_mtop(mtop);
srenew(fr->cg_cm, fr->cg_nalloc);
}
- if (fr->shift_vec == NULL)
+ if (fr->shift_vec == nullptr)
{
snew(fr->shift_vec, SHIFTS);
}
- if (fr->fshift == NULL)
+ if (fr->fshift == nullptr)
{
snew(fr->fshift, SHIFTS);
}
- if (fr->nbfp == NULL)
+ if (fr->nbfp == nullptr)
{
fr->ntype = mtop->ffparams.atnr;
fr->nbfp = mk_nbfp(&mtop->ffparams, fr->bBHAM);
/* make tables for ordinary interactions */
if (bSomeNormalNbListsAreInUse)
{
- make_nbf_tables(fp, fr, rtab, tabfn, NULL, NULL, &fr->nblists[0]);
+ make_nbf_tables(fp, fr, rtab, tabfn, nullptr, nullptr, &fr->nblists[0]);
m = 1;
}
else
&fr->bExcl_IntraCGAll_InterCGNone);
if (DOMAINDECOMP(cr))
{
- fr->cginfo = NULL;
+ fr->cginfo = nullptr;
}
else
{
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff