handle case of molecule template atoms not included in shake

2020-10-26 18:49:59 -04:00
parent f70775bd52
commit 731072cfb8
1 changed files with 10 additions and 0 deletions
--- a/src/molecule.cpp
+++ b/src/molecule.cpp
@ -1471,6 +1471,11 @@ void Molecule::shakeatom_read(char *line)
          nwant = 5;
          break;

+        case 0:
+          values.next_int();
+          nwant = 1;
+          break;
+
        default:
          error->one(FLERR,"Invalid shake atom in molecule file");
      }
@ -1537,6 +1542,11 @@ void Molecule::shaketype_read(char *line)
          nwant = 4;
          break;

+        case 0:
+          values.next_int();
+          nwant = 1;
+          break;
+
        default:
          error->one(FLERR,"Invalid shake type data in molecule file");
      }