Tidy: modernize-use-nullptr

[alexxy/gromacs.git] / src / gromacs / gmxana / gmx_dipoles.cpp

diff --git a/src/gromacs/gmxana/gmx_dipoles.cpp b/src/gromacs/gmxana/gmx_dipoles.cpp
index f6654953db1a064c2c0ad7c15b047c425da187d4..fc19a482e9ed2cb37b9339e3b2ab5cabd81438d1 100644 (file)
--- a/src/gromacs/gmxana/gmx_dipoles.cpp
+++ b/src/gromacs/gmxana/gmx_dipoles.cpp
@@ -3,7 +3,7 @@
  *
  * 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.
@@ -93,9 +93,9 @@ static t_gkrbin *mk_gkrbin(real radius, real rcmax, gmx_bool bPhi, int ndegrees)
 
     snew(gb, 1);
 
-    if ((ptr = getenv("GMX_DIPOLE_SPACING")) != NULL)
+    if ((ptr = getenv("GMX_DIPOLE_SPACING")) != nullptr)
     {
-        double bw = strtod(ptr, NULL);
+        double bw = strtod(ptr, nullptr);
         gb->spacing = bw;
     }
     else
@@ -131,7 +131,7 @@ static void done_gkrbin(t_gkrbin **gb)
     sfree((*gb)->elem);
     sfree((*gb)->count);
     sfree((*gb));
-    *gb = NULL;
+    *gb = nullptr;
 }
 
 static void add2gkr(t_gkrbin *gb, real r, real cosa, real phi)
@@ -178,7 +178,7 @@ static void do_gkr(t_gkrbin *gb, int ncos, int *ngrp, int *molindex[],
                    int mindex[], rvec x[], rvec mu[],
                    int ePBC, const matrix box, const t_atom *atom, const int *nAtom)
 {
-    static rvec *xcm[2] = { NULL, NULL};
+    static rvec *xcm[2] = { nullptr, nullptr};
     int          gi, gj, j0, j1, i, j, k, n, grp0, grp1;
     real         qtot, q, cosa, rr, phi;
     rvec         dx;
@@ -779,14 +779,14 @@ static void do_dip(const t_topology *top, int ePBC, real volume,
     };
 #define NLEGADIP asize(leg_adip)
 
-    FILE          *outdd, *outmtot, *outaver, *outeps, *caver = NULL;
-    FILE          *dip3d = NULL, *adip = NULL;
-    rvec          *x, *dipole = NULL, mu_t, quad, *dipsp = NULL;
-    t_gkrbin      *gkrbin = NULL;
-    gmx_enxnm_t   *enm    = NULL;
+    FILE          *outdd, *outmtot, *outaver, *outeps, *caver = nullptr;
+    FILE          *dip3d = nullptr, *adip = nullptr;
+    rvec          *x, *dipole = nullptr, mu_t, quad, *dipsp = nullptr;
+    t_gkrbin      *gkrbin = nullptr;
+    gmx_enxnm_t   *enm    = nullptr;
     t_enxframe    *fr;
     int            nframes = 1000, nre, timecheck = 0, ncolour = 0;
-    ener_file_t    fmu     = NULL;
+    ener_file_t    fmu     = nullptr;
     int            i, n, m, natom = 0, gnx_tot, teller, tel3;
     t_trxstatus   *status;
     int           *dipole_bin, ndipbin, ibin, iVol, idim = -1;
@@ -798,13 +798,13 @@ static void do_dip(const t_topology *top, int ePBC, real volume,
     double         M_diff = 0, epsilon, invtel, vol_aver;
     double         mu_ave, mu_mol, M2_ave = 0, M_ave2 = 0, M_av[DIM], M_av2[DIM];
     double         M[3], M2[3], M4[3], Gk = 0, g_k = 0;
-    gmx_stats_t   *Qlsq, mulsq, muframelsq = NULL;
+    gmx_stats_t   *Qlsq, mulsq, muframelsq = nullptr;
     ivec           iMu;
-    real         **muall        = NULL;
-    rvec          *slab_dipoles = NULL;
-    const t_atom  *atom         = NULL;
-    const t_block *mols         = NULL;
-    gmx_rmpbc_t    gpbc         = NULL;
+    real         **muall        = nullptr;
+    rvec          *slab_dipoles = nullptr;
+    const t_atom  *atom         = nullptr;
+    const t_block *mols         = nullptr;
+    gmx_rmpbc_t    gpbc         = nullptr;
 
     gnx_tot = gnx[0];
     if (ncos > 1)
@@ -1543,7 +1543,7 @@ int gmx_dipoles(int argc, char *argv[])
     real              mu_max     = 5, mu_aver = -1, rcmax = 0;
     real              epsilonRF  = 0.0, temp = 300;
     gmx_bool          bPairs     = TRUE, bPhi = FALSE, bQuad = FALSE;
-    const char       *corrtype[] = {NULL, "none", "mol", "molsep", "total", NULL};
+    const char       *corrtype[] = {nullptr, "none", "mol", "molsep", "total", nullptr};
     const char       *axtitle    = "Z";
     int               nslices    = 10; /* nr of slices defined       */
     int               skip       = 0, nFA = 0, nFB = 0, ncos = 1;
@@ -1588,13 +1588,13 @@ int gmx_dipoles(int argc, char *argv[])
     int              *gnx;
     int               nFF[2];
     int             **grpindex;
-    char            **grpname = NULL;
+    char            **grpname = nullptr;
     gmx_bool          bGkr, bMU, bSlab;
     t_filenm          fnm[] = {
-        { efEDR, "-en", NULL,         ffOPTRD },
-        { efTRX, "-f", NULL,           ffREAD },
-        { efTPR, NULL, NULL,           ffREAD },
-        { efNDX, NULL, NULL,           ffOPTRD },
+        { efEDR, "-en", nullptr,         ffOPTRD },
+        { efTRX, "-f", nullptr,           ffREAD },
+        { efTPR, nullptr, nullptr,           ffREAD },
+        { efNDX, nullptr, nullptr,           ffOPTRD },
         { efXVG, "-o",   "Mtot",       ffWRITE },
         { efXVG, "-eps", "epsilon",    ffWRITE },
         { efXVG, "-a",   "aver",       ffWRITE },
@@ -1618,7 +1618,7 @@ int gmx_dipoles(int argc, char *argv[])
     npargs = asize(pa);
     ppa    = add_acf_pargs(&npargs, pa);
     if (!parse_common_args(&argc, argv, PCA_CAN_TIME | PCA_CAN_VIEW,
-                           NFILE, fnm, npargs, ppa, asize(desc), desc, 0, NULL, &oenv))
+                           NFILE, fnm, npargs, ppa, asize(desc), desc, 0, nullptr, &oenv))
     {
         sfree(ppa);
         return 0;
@@ -1668,8 +1668,8 @@ int gmx_dipoles(int argc, char *argv[])
     }
 
     snew(top, 1);
-    ePBC = read_tpx_top(ftp2fn(efTPR, NFILE, fnm), NULL, box,
-                        &natoms, NULL, NULL, top);
+    ePBC = read_tpx_top(ftp2fn(efTPR, NFILE, fnm), nullptr, box,
+                        &natoms, nullptr, nullptr, top);
 
     snew(gnx, ncos);
     snew(grpname, ncos);