Add C++ version of t_ilist

[alexxy/gromacs.git] / src / gromacs / mdlib / broadcaststructs.cpp

diff --git a/src/gromacs/mdlib/broadcaststructs.cpp b/src/gromacs/mdlib/broadcaststructs.cpp
index 29157e7ff890d7fdbfe37b163199ab885c93c5c4..fb015cc9e3ada247ba89ca7cea68de2dfcea5342 100644 (file)
--- a/src/gromacs/mdlib/broadcaststructs.cpp
+++ b/src/gromacs/mdlib/broadcaststructs.cpp
@@ -41,6 +41,7 @@
 
 #include <cstring>
 
+#include "gromacs/compat/make_unique.h"
 #include "gromacs/gmxlib/network.h"
 #include "gromacs/math/vec.h"
 #include "gromacs/mdlib/mdrun.h"
@@ -308,7 +309,7 @@ void broadcastStateWithoutDynamics(const t_commrec *cr, t_state *state)
     }
 }
 
-static void bc_ilists(const t_commrec *cr, t_ilist *ilist)
+static void bc_ilists(const t_commrec *cr, InteractionList *ilist)
 {
     int ftype;
 
@@ -317,11 +318,12 @@ static void bc_ilists(const t_commrec *cr, t_ilist *ilist)
     {
         for (ftype = 0; ftype < F_NRE; ftype++)
         {
-            if (ilist[ftype].nr > 0)
+            if (ilist[ftype].size() > 0)
             {
                 block_bc(cr, ftype);
-                block_bc(cr, ilist[ftype].nr);
-                nblock_bc(cr, ilist[ftype].nr, ilist[ftype].iatoms);
+                int nr = ilist[ftype].size();
+                block_bc(cr, nr);
+                nblock_bc(cr, nr, ilist[ftype].iatoms.data());
             }
         }
         ftype = -1;
@@ -331,16 +333,17 @@ static void bc_ilists(const t_commrec *cr, t_ilist *ilist)
     {
         for (ftype = 0; ftype < F_NRE; ftype++)
         {
-            ilist[ftype].nr = 0;
+            ilist[ftype].iatoms.clear();
         }
         do
         {
             block_bc(cr, ftype);
             if (ftype >= 0)
             {
-                block_bc(cr, ilist[ftype].nr);
-                snew_bc(cr, ilist[ftype].iatoms, ilist[ftype].nr);
-                nblock_bc(cr, ilist[ftype].nr, ilist[ftype].iatoms);
+                int nr;
+                block_bc(cr, nr);
+                ilist[ftype].iatoms.resize(nr);
+                nblock_bc(cr, nr, ilist[ftype].iatoms.data());
             }
         }
         while (ftype >= 0);
@@ -816,8 +819,8 @@ void bcast_ir_mtop(const t_commrec *cr, t_inputrec *inputrec, gmx_mtop_t *mtop)
     block_bc(cr, mtop->bIntermolecularInteractions);
     if (mtop->bIntermolecularInteractions)
     {
-        snew_bc(cr, mtop->intermolecular_ilist, F_NRE);
-        bc_ilists(cr, mtop->intermolecular_ilist);
+        mtop->intermolecular_ilist = gmx::compat::make_unique<InteractionLists>();
+        bc_ilists(cr, mtop->intermolecular_ilist->data());
     }
 
     int nmolblock = mtop->molblock.size();