add fragment count to molecule file output

2021-08-19 20:10:26 -04:00
parent 40fcfef35b
commit 7a8afb6eef
1 changed files with 4 additions and 2 deletions
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@ -148,13 +148,15 @@ Molecule::Molecule(LAMMPS *lmp, int narg, char **arg, int &index) :

  if (me == 0)
    utils::logmesg(lmp,"Read molecule template {}:\n  {} molecules\n"
+                   "  {} fragments\n"
                   "  {} atoms with max type {}\n"
                   "  {} bonds with max type {}\n"
                   "  {} angles with max type {}\n"
                   "  {} dihedrals with max type {}\n"
                   "  {} impropers with max type {}\n", id,nmolecules,
-                   natoms,ntypes,nbonds,nbondtypes,nangles,nangletypes,
-                   ndihedrals,ndihedraltypes,nimpropers,nimpropertypes);
+                   nfragments,natoms,ntypes,nbonds,nbondtypes,nangles,
+                   nangletypes,ndihedrals,ndihedraltypes,nimpropers,
+                   nimpropertypes);
 }

 /* ---------------------------------------------------------------------- */