Turns pattern display

src/atom.py

@@ -88,10 +88,11 @@ class Residue:
                                                               position_vector(residues[i-2].atoms["CA"].coords)),
                                                vectors_substr(position_vector(residues[i+2].atoms["CA"].coords),
                                                               position_vector(residues[i].atoms["CA"].coords))))
-           
-            return angle
+            if(angle>70):
+                return [angle, 'S']
+            return [angle, '']
         else:
-            return 360.0
+            return [360.0, '']
 
     def get_bridges(self, residues):
         bridges = {}
@@ -457,3 +458,35 @@ def get_TCO(res1, res2):
                               res2.atoms["O"].coords)
     angle = vector_angles(CO_res1, CO_res2)
     return(math.cos(angle))
+
+
+def build_turns_patterns(residues):
+    turns_3 = {}
+    turns_4 = {}
+    turns_5 = {}
+    for i,res in enumerate(residues):
+        turn = residues[i].get_turns(residues)
+        if(turn):
+            for k in range(turn.turn_type):
+                if turn.turn_type == 3:
+                    turns_3[i+1+k] = turn.turn_type
+                    #print(i+1+k, turn.turn_type)
+                if turn.turn_type == 4:
+                    turns_4[i+1+k] = turn.turn_type
+                    #print(i+1+k, turn.turn_type)
+                if turn.turn_type == 5:
+                    turns_5[i+1+k] = turn.turn_type
+    return[turns_3, turns_4, turns_5]
+
+
+def print_turn_pattern(residues, res, turns):
+    i = residues.index(res)+1
+    if i in turns.keys() and not i-1 in turns.keys():
+        return(">")
+    elif i in turns.keys() and i-1 in turns.keys():
+        return(turns[i])
+    elif i not in turns.keys() and i-1 in turns.keys():
+        return("<")
+    else:
+        return(' ')
+    

src/dssp.py

@@ -64,13 +64,19 @@ sheets = get_sheets(ladders)
 for i,res in enumerate(residues):
     #res.get_turns(residues, turns)
     #res.get_helix(residues)
-    kappa = res.get_bends(residues)
+    kappa = res.get_bends(residues)[0]
+    bend_symbol = res.get_bends(residues)[1]
     t_co = res.get_tco(residues)
     alpha = res.get_chirality(residues)[0]
+    chirality = res.get_chirality(residues)[1]
     phi = res.get_phi_psi(residues)[0]
     psi = res.get_phi_psi(residues)[1]
     x_ca = res.atoms["CA"].coord_x
     y_ca = res.atoms["CA"].coord_y
     z_ca = res.atoms["CA"].coord_z
-    print(i+1, res.resid, res.chain_id, res.res_letter, round(t_co, 3), round(kappa,1),
+    turns = build_turns_patterns(residues)
+    turn_3 = print_turn_pattern(residues, res, turns[0])
+    turn_4 = print_turn_pattern(residues, res, turns[1])
+    turn_5 = print_turn_pattern(residues, res, turns[2])
+    print(i+1, res.resid, res.chain_id, res.res_letter, turn_3, turn_4, turn_5, bend_symbol, chirality, round(t_co, 3), round(kappa,1),
           round(alpha, 1), round(phi, 1), round(psi,1), round(x_ca,1), round(y_ca,1), round(z_ca,1))