add torsion restraint support

jaxreaxff/optimizer.py

@@ -50,9 +50,19 @@ def calculate_bond_restraint_energy(positions, structure):
                      (1.0 - jnp.exp(-f2s * (cur_dists - targets)**2)))
   return rest_pot
 
+def angle_difference(angle1, angle2):
+  '''
+  Calculate angle difference between 2 angles
+  while respecting periodicity
+  Ex. diff between 170 and -170 is 20 degree. 
+  '''
+  diff = jnp.mod(angle1 - angle2, 360)
+  diff = jnp.where(diff < 180, diff, 360 - diff)
+  return diff
+
 def calculate_angle_restraint_energy(positions, structure):
   '''
-  Calculate bond restraint potential
+  Calculate angle restraint potential
   Erestraint= Force1*{1.0-exp(Force2*(angle-target_angle^2}
   '''
 
@@ -77,16 +87,66 @@ def calculate_angle_restraint_energy(positions, structure):
                             jnp.arccos, cur_angle).astype(disp12.dtype)
   # convert it to degree
   cur_angle = cur_angle * rdndgr
-  # to have periodicity, Ex. diff between 170 and -170 is 20 degree.
-  cur_angle = jnp.where(cur_angle < 0.0, cur_angle + 360.0, cur_angle)
-  target = jnp.where(target < 0.0, target+360.0, target)
-  diff = (cur_angle - target) * dgrrdn
+  # calculate the difference
+  diff = angle_difference(cur_angle, target) * dgrrdn
   rest_pot = jnp.sum(mask * f1s * (1.0 - jnp.exp(-f2s * (diff)**2)))
 
   return rest_pot
 
+def calculate_torsion_angle(p1, p2, p3, p4):
+    """
+    Calculate the torsion angle
+    [1-(2-3)-4] ---- (2-3 is the center)
+    Praxeolitic formula
+    Taken from: https://stackoverflow.com/questions/20305272/dihedral-torsion-angle-from-four-points-in-cartesian-coordinates-in-python
+    """
+
+    b0 = -1.0*(p2 - p1)
+    b1 = p3 - p2
+    b2 = p4 - p3
+
+    # normalize b1 so that it does not influence magnitude of vector
+    # rejections that come next
+    b1 /= jnp.linalg.norm(b1 + 1e-10)
+
+    # vector rejections
+    # v = projection of b0 onto plane perpendicular to b1
+    #   = b0 minus component that aligns with b1
+    # w = projection of b2 onto plane perpendicular to b1
+    #   = b2 minus component that aligns with b1
+    v = b0 - jnp.dot(b0, b1)*b1
+    w = b2 - jnp.dot(b2, b1)*b1
+
+    # angle between v and w in a plane is the torsion angle
+    # v and w may not be normalized but that's fine since tan is y/x
+    x = jnp.dot(v, w)
+    y = jnp.dot(jnp.cross(b1, v), w)
+    return jnp.degrees(jnp.arctan2(y, x+1e-10))
+
 def calculate_torsion_restraint_energy(positions, structure):
-  pass
+  '''
+  Calculate torsion restraint potential
+  Erestraint = Force1*{1.0-exp(Force2*(angle-target_angle^2}
+  '''
+
+  torsion_restraints = structure.torsion_restraints
+
+  ind1s = torsion_restraints.ind1
+  ind2s = torsion_restraints.ind2
+  ind3s = torsion_restraints.ind3
+  ind4s = torsion_restraints.ind4
+  target = torsion_restraints.target
+  f1s = torsion_restraints.force1
+  f2s = torsion_restraints.force2
+  mask = ind1s != -1
+  #TODO: The angle calculation expects both atoms to be in the center box,
+  # does not work when it crosses periodic boundary
+  cur_angle = jax.vmap(calculate_torsion_angle)(positions[ind1s], positions[ind2s], 
+                                                positions[ind3s], positions[ind4s])
+  # calculate the difference
+  diff = angle_difference(cur_angle, target) * dgrrdn
+  rest_pot = jnp.sum(mask * f1s * (1.0 - jnp.exp(-f2s * (diff)**2)))
+  return rest_pot
 
 
 def calculate_energy_and_charges(positions,
@@ -132,8 +192,9 @@ def calculate_energy_and_charges_w_rest(positions,
                                    force_field)
   bond_rest_en = calculate_bond_restraint_energy(positions, structure)
   angle_rest_en = calculate_angle_restraint_energy(positions, structure)
+  torsion_rest_en = calculate_torsion_restraint_energy(positions, structure)
 
-  energy = energy + bond_rest_en + angle_rest_en
+  energy = energy + bond_rest_en + angle_rest_en + torsion_rest_en
   return energy, charges
 
 def calculate_loss(force_field,