Merge branch 'origin/release-2020' into merge-2020-into-2021

[alexxy/gromacs.git] / src / gromacs / gmxana / gmx_h2order.cpp

diff --git a/src/gromacs/gmxana/gmx_h2order.cpp b/src/gromacs/gmxana/gmx_h2order.cpp
index 889016981933f32132612ffb994899016ab1774f..509801a57292a95c46647a7da56057469c0ffa9d 100644 (file)
--- a/src/gromacs/gmxana/gmx_h2order.cpp
+++ b/src/gromacs/gmxana/gmx_h2order.cpp
@@ -3,7 +3,8 @@
  *
  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  * Copyright (c) 2001-2004, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2016,2017,2018,2019,2020, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2016,2017 by the GROMACS development team.
+ * Copyright (c) 2018,2019,2020, 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.
@@ -71,7 +72,7 @@ static void calc_h2order(const char*             fn,
                          real*                   slWidth,
                          int*                    nslices,
                          const t_topology*       top,
-                         int                     ePBC,
+                         PbcType                 pbcType,
                          int                     axis,
                          gmx_bool                bMicel,
                          int                     micel[],
@@ -132,7 +133,7 @@ static void calc_h2order(const char*             fn,
 
     teller = 0;
 
-    gpbc = gmx_rmpbc_init(&top->idef, ePBC, natoms);
+    gpbc = gmx_rmpbc_init(&top->idef, pbcType, natoms);
     /*********** Start processing trajectory ***********/
     do
     {
@@ -309,7 +310,7 @@ int gmx_h2order(int argc, char* argv[])
     int ngx,          /* nr. of atomsin sol group   */
             nmic = 0; /* nr. of atoms in micelle    */
     t_topology* top;  /* topology           */
-    int         ePBC;
+    PbcType     pbcType;
     int *       index, /* indices for solvent group  */
             *micelle = nullptr;
     gmx_bool bMicel  = FALSE; /* think we're a micel        */
@@ -345,7 +346,7 @@ int gmx_h2order(int argc, char* argv[])
 
     bMicel = opt2bSet("-nm", NFILE, fnm);
 
-    top = read_top(ftp2fn(efTPR, NFILE, fnm), &ePBC); /* read topology file */
+    top = read_top(ftp2fn(efTPR, NFILE, fnm), &pbcType); /* read topology file */
 
     rd_index(ftp2fn(efNDX, NFILE, fnm), 1, &ngx, &index, &grpname);
 
@@ -355,7 +356,7 @@ int gmx_h2order(int argc, char* argv[])
     }
 
     calc_h2order(ftp2fn(efTRX, NFILE, fnm), index, ngx, &slDipole, &slOrder, &slWidth, &nslices,
-                 top, ePBC, axis, bMicel, micelle, nmic, oenv);
+                 top, pbcType, axis, bMicel, micelle, nmic, oenv);
 
     h2order_plot(slDipole, slOrder, opt2fn("-o", NFILE, fnm), nslices, slWidth, oenv);