molecule fragment: let's add more checks

2020-09-23 10:37:33 -04:00
parent ed3975054a
commit 1be766c8cd
1 changed files with 2 additions and 0 deletions
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@ -535,6 +535,8 @@ void Molecule::read(int flag)
      if (flag) molecules(line);
      else skip_lines(natoms,line);
    } else if (strcmp(keyword,"Fragments") == 0) {
+      if (nfragments == 0)
+        error->all(FLERR,"Molecule file has fragments but no nfragments setting");
      fragmentflag = 1;
      if (flag) fragments(line);
      else skip_lines(nfragments,line);