Change pocket center inputs to be text

main.py

@@ -15,6 +15,20 @@ def run_wrapper(protein_file, ligand_file, other_args_file, *args) -> Tuple[str,
     if ligand_file is None:
         return "Ligand file is missing! Must provide a ligand file in SDF format", None, ""
 
+    float_locs = [-4, -3, -2]
+    num_centers = 0
+    for ii in float_locs:
+        av = args[ii]
+        if av is not None and av != "":
+            num_centers += 1
+            try:
+                tmp = float(args[ii])
+            except ValueError:
+                return f"Pocket Center value {args[ii]} is not a valid number", None, ""
+
+    if num_centers not in {0, 3}:
+        return "Either none or all three pocket center values must be provided", None, ""
+
     other_args_dict = {}
     if other_args_file is not None:
         other_args_dict = yaml.safe_load(open(other_args_file['name'], "r"))
@@ -49,10 +63,11 @@ def run():
                                        elem_id="save_visualisation")
         with gr.Row():
             # Add fields for pocket_center_x, pocket_center_y, pocket_center_z
-            pcx = gr.Number(label="Pocket Center X", value=None, precision=4, interactive=True)
-            pcy = gr.Number(label="Pocket Center Y", value=None, precision=4, interactive=True)
-            pcz = gr.Number(label="Pocket Center Z", value=None, precision=4, interactive=True)
-            flex_sidechains = gr.Textbox(label="Flexible Sidechains", placeholder="A:130-B:140", value=None, interactive=True,
+            pcx = gr.Text(label="Pocket Center X", placeholder="1.23", value=None, interactive=True)
+            pcy = gr.Text(label="Pocket Center Y", placeholder="4.56", value=None, interactive=True)
+            pcz = gr.Text(label="Pocket Center Z", placeholder="7.89", value=None, interactive=True)
+            flex_sidechains = gr.Textbox(label="Flexible Sidechains", placeholder="A:130-B:140", value=None,
+                                         interactive=True,
                                          info="Specify which amino acids will be flexible. E.g., A:130-B:140 will make amino acid with id 130 in chain A, and id 140 in chain B flexible.")
         with gr.Row():
             gr.Markdown("""Additional values can be included in "Other arguments", and will be passed