Convert gmx_mtop_t to C++

[alexxy/gromacs.git] / src / gromacs / topology / topsort.cpp

diff --git a/src/gromacs/topology/topsort.cpp b/src/gromacs/topology/topsort.cpp
index 4c3a7e80cec9364a9d8e906361d3596a9b6a377f..d893701070caa5fd3f66d3bfe4d5301cfdc40abd 100644 (file)
--- a/src/gromacs/topology/topsort.cpp
+++ b/src/gromacs/topology/topsort.cpp
@@ -3,7 +3,7 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2017, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017,2018, 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.
@@ -157,21 +157,13 @@ static gmx_bool ip_q_pert(int ftype, const t_iatom *ia,
 
 gmx_bool gmx_mtop_bondeds_free_energy(const gmx_mtop_t *mtop)
 {
-    const gmx_ffparams_t *ffparams;
-    int                   i, ftype;
-    int                   mb;
-    t_atom               *atom;
-    t_ilist              *il;
-    t_iatom              *ia;
-    gmx_bool              bPert;
-
-    ffparams = &mtop->ffparams;
+    const gmx_ffparams_t *ffparams = &mtop->ffparams;
 
     /* Loop over all the function types and compare the A/B parameters */
-    bPert = FALSE;
-    for (i = 0; i < ffparams->ntypes; i++)
+    gmx_bool bPert = FALSE;
+    for (int i = 0; i < ffparams->ntypes; i++)
     {
-        ftype = ffparams->functype[i];
+        int ftype = ffparams->functype[i];
         if (interaction_function[ftype].flags & IF_BOND)
         {
             if (ip_pert(ftype, &ffparams->iparams[i]))
@@ -182,12 +174,12 @@ gmx_bool gmx_mtop_bondeds_free_energy(const gmx_mtop_t *mtop)
     }
 
     /* Check perturbed charges for 1-4 interactions */
-    for (mb = 0; mb < mtop->nmolblock; mb++)
+    for (const gmx_molblock_t &molb : mtop->molblock)
     {
-        atom = mtop->moltype[mtop->molblock[mb].type].atoms.atom;
-        il   = &mtop->moltype[mtop->molblock[mb].type].ilist[F_LJ14];
-        ia   = il->iatoms;
-        for (i = 0; i < il->nr; i += 3)
+        const t_atom  *atom = mtop->moltype[molb.type].atoms.atom;
+        const t_ilist &il   = mtop->moltype[molb.type].ilist[F_LJ14];
+        const int     *ia   = il.iatoms;
+        for (int i = 0; i < il.nr; i += 3)
         {
             if (atom[ia[i+1]].q != atom[ia[i+1]].qB ||
                 atom[ia[i+2]].q != atom[ia[i+2]].qB)