Update demo.py

demo.py

@@ -332,8 +332,12 @@ def cSSStructureSampleDemo(style,resn):
     st.caption("This approach involves adding a secondary structure classifier to conditionally sample an Asymmetric unit (AU) that is beta-rich, followed by symmetrization.")
     output='./output/symm_beta.pdb'
     CATH=st.sidebar.text_input('CATH:protein domain annotations from <https://www.cathdb.info/>. Annotation examples include 2, 2.40, 2.40.155.','2',key='CATH_beta')
-    beta = conditioners.ProClassConditioner('cath', CATH, weight=5, max_norm=20)
-    c_symmetry = conditioners.SymmetryConditioner(G="C_3", num_chain_neighbors=2)
+    weight=st.sidebar.number_input('weight : The weighting of the conditioner relative to the backbone model. Defaults is 5,step=1.',value=5,max_value=10,min_value=1,step=1,key='weight')
+    max_norm=st.sidebar.number_input(" max_norm: The maximum magnitude of the gradient, above which the magnitude is clipped. Defaults is 20,step=2.",max_value=30,min_value=10,value=20,step=2,key='max_norm')
+    beta = conditioners.ProClassConditioner('cath', CATH, weight=weight, max_norm=max_norm)
+    symmetry_group=st.sidebar.text_input('symmetry_group:@param ["C_2", "C_3", "C_4", "C_5", "C_6", "C_7", "C_8", "D_2", "D_3", "D_4", "D_5", "D_6", "D_7", "D_8", "T", "O", "I"]',value="C_3",key='symmetry_group_css')
+    knbr=st.sidebar.number_input("knbr:The number of neighbors to consider for each chain in the complex.Default is 2,step=1",min_value=1,max_value=10,step=1,value=2,key='knbr_css')
+    c_symmetry = conditioners.SymmetryConditioner(G=symmetry_group, num_chain_neighbors=knbr)
     composed_cond = conditioners.ComposedConditioner([beta, c_symmetry])
     if st.sidebar.button("Run Code with Button",key="substructure"):
         cSSStructureSample(composed_cond,output)
@@ -341,7 +345,7 @@ def cSSStructureSampleDemo(style,resn):
     display(output,style,resn)
 
 #  Merging Symmetry and Substructure
-def mSSubstructureSample(protein,composedCondtioner,output):
+def mSSubstructureSample(composedCondtioner,output):
     protein, trajectories = chroma.sample(
         protein_init=protein,
         conditioner=composedCondtioner,
@@ -367,12 +371,14 @@ def mSSubstructureSampleDemo(style,resn):
         protein, backbone_model=chroma.backbone_network, selection="x < 25 and y < 25")
 
     # C_3 symmetry
-    c_symmetry = conditioners.SymmetryConditioner(G="C_3", num_chain_neighbors=3)
+    symmetry_group=st.sidebar.text_input('symmetry_group:@param ["C_2", "C_3", "C_4", "C_5", "C_6", "C_7", "C_8", "D_2", "D_3", "D_4", "D_5", "D_6", "D_7", "D_8", "T", "O", "I"]',value="C_3",key='symmetry_group_mss')
+    knbr=st.sidebar.number_input("knbr:The number of neighbors to consider for each chain in the complex.Default is 3,step=1",min_value=1,max_value=10,step=1,value=3,key='knbr_mss')
+    c_symmetry = conditioners.SymmetryConditioner(G=symmetry_group, num_chain_neighbors=knbr)
 
     # Composing
     composed_cond = conditioners.ComposedConditioner([substruct_conditioner, c_symmetry])
 
     if st.sidebar.button("Run Code with Button",key="substructure"):
-        mSSubstructureSample(protein,composed_cond,output)
+        mSSubstructureSample(composed_cond,output)
     
     display(output,style,resn)