Added more options to control writing to multiple files, etc.

molssi-seamm · Sep 27, 2022 · a01a670 · a01a670
1 parent 3f44ffa
commit a01a670
Showing 1 changed file with 32 additions and 1 deletion.
diff --git a/read_structure_step/write_structure_parameters.py b/read_structure_step/write_structure_parameters.py
@@ -74,13 +74,44 @@ class WriteStructureParameters(seamm.Parameters):
             "default_units": "",
             "enumeration": (
                 "current configuration",
-                "all configurations of current system",
+                "current system",
                 "all systems",
+                "list of configurations",
             ),
             "format_string": "s",
             "description": "Structures to write:",
             "help_text": ("The set of structures to write"),
         },
+        "configurations": {
+            "default": "all",
+            "kind": "string",
+            "default_units": "",
+            "enumeration": ("all",),
+            "format_string": "s",
+            "description": "Configuration(s) to write:",
+            "help_text": "The configurations to write: a name, or 'all configurations'",
+        },
+        "number per file": {
+            "default": "all",
+            "kind": "integer",
+            "default_units": "",
+            "enumeration": ("all",),
+            "format_string": "",
+            "description": "# structures per file:",
+            "help_text": "The number of structures to write per file.",
+        },
+        "ignore missing": {
+            "default": "yes",
+            "kind": "boolean",
+            "default_units": "",
+            "enumeration": (
+                "yes",
+                "no",
+            ),
+            "format_string": "s",
+            "description": "Ignore missing structures:",
+            "help_text": "Silently ignore structures that don't exist.",
+        },
     }
 
     def __init__(self, defaults={}, data=None):