diff --git a/doc/src/Errors_messages.rst b/doc/src/Errors_messages.rst index 6bf2e1092c..f2c57a0286 100644 --- a/doc/src/Errors_messages.rst +++ b/doc/src/Errors_messages.rst @@ -5708,6 +5708,9 @@ Doc page with :doc:`WARNING messages ` *Molecule file has dihedrals but no ndihedrals setting* Self-explanatory. +*Molecule file has fragments but no nfragments setting* + Self-explanatory. + *Molecule file has impropers but no nimpropers setting* Self-explanatory. @@ -5717,6 +5720,12 @@ Doc page with :doc:`WARNING messages ` *Molecule file has no Body Integers section* Self-explanatory. +*Molecule file has no Fragments section* + Self-explanatory. + +*Molecule file has no Molecules section* + Self-explanatory. + *Molecule file has special flags but no bonds* Self-explanatory. diff --git a/src/molecule.h b/src/molecule.h index 5a3fa5a327..d7ada5b813 100644 --- a/src/molecule.h +++ b/src/molecule.h @@ -241,6 +241,10 @@ E: Molecule file has impropers but no nimpropers setting Self-explanatory. +E: Molecule file has fragments but no nfragments setting + +Self-explanatory. + E: Molecule file shake flags not before shake atoms The order of the two sections is important. @@ -277,6 +281,14 @@ E: Molecule file has no Body Doubles section Self-explanatory. +E: Molecule file has no Molecules section + +Self-explanatory. + +E: Molecule file has no Fragments section + +Self-explanatory. + E: Cannot auto-generate special bonds before simulation box is defined UNDOCUMENTED