Make PBC type enumeration into PbcType enum class

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

diff --git a/src/gromacs/gmxana/gmx_sorient.cpp b/src/gromacs/gmxana/gmx_sorient.cpp
index 3d8d922cb9ce4a0b95c8e574636861f7f8a9c81b..4561a28a807b66c01ed2c4d7621823bcb8e310a7 100644 (file)
--- a/src/gromacs/gmxana/gmx_sorient.cpp
+++ b/src/gromacs/gmxana/gmx_sorient.cpp
@@ -115,7 +115,7 @@ static void calc_com_pbc(int nrefat, t_topology* top, rvec x[], t_pbc* pbc, cons
 int gmx_sorient(int argc, char* argv[])
 {
     t_topology   top;
-    int          ePBC = -1;
+    PbcType      pbcType = PbcType::Unset;
     t_trxstatus* status;
     int          natoms;
     real         t;
@@ -204,7 +204,7 @@ int gmx_sorient(int argc, char* argv[])
     bTPS = (opt2bSet("-s", NFILE, fnm) || !opt2bSet("-n", NFILE, fnm) || bCom);
     if (bTPS)
     {
-        read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &ePBC, &xtop, nullptr, box, bCom);
+        read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &pbcType, &xtop, nullptr, box, bCom);
     }
 
     /* get index groups */
@@ -242,7 +242,7 @@ int gmx_sorient(int argc, char* argv[])
 
     rmin2 = gmx::square(rmin);
     rmax2 = gmx::square(rmax);
-    rcut  = 0.99 * std::sqrt(max_cutoff2(guess_ePBC(box), box));
+    rcut  = 0.99 * std::sqrt(max_cutoff2(guessPbcType(box), box));
     if (rcut == 0)
     {
         rcut = 10 * rmax;
@@ -274,7 +274,7 @@ int gmx_sorient(int argc, char* argv[])
     if (bTPS)
     {
         /* make molecules whole again */
-        gpbc = gmx_rmpbc_init(&top.idef, ePBC, natoms);
+        gpbc = gmx_rmpbc_init(&top.idef, pbcType, natoms);
     }
     /* start analysis of trajectory */
     do
@@ -285,7 +285,7 @@ int gmx_sorient(int argc, char* argv[])
             gmx_rmpbc(gpbc, natoms, box, x);
         }
 
-        set_pbc(&pbc, ePBC, box);
+        set_pbc(&pbc, pbcType, box);
         n   = 0;
         inp = 0;
         for (p = 0; (p < nrefgrp); p++)