def propagate(self):
# Allow specialized hooks to modify the state before the regular verlet
# step.
self.call_verlet_hooks('pre')
# Regular verlet step
self.acc = -self.gpos / self.masses.reshape(-1, 1)
self.vel += 0.5 * self.acc * self.timestep
self.pos += self.timestep * self.vel
self.ff.update_pos(self.pos)
self.gpos[:] = 0.0
self.vtens[:] = 0.0
self.epot = self.ff.compute(self.gpos, self.vtens)
self.acc = -self.gpos / self.masses.reshape(-1, 1)
self.vel += 0.5 * self.acc * self.timestep
self.ekin = self._compute_ekin()
# Allow specialized verlet hooks to modify the state after the step
self.call_verlet_hooks('post')
# Calculate the total position change
self.posnieuw = self.pos.copy()
self.delta[:] = self.posnieuw - self.posoud
self.posoud[:] = self.posnieuw
# Common post-processing of a single step
self.time += self.timestep
self.compute_properties()
Iterative.propagate(self) # Includes call to conventional hooks
def propagate(self):
# Allow specialized hooks to modify the state before the regular verlet
# step.
self.call_verlet_hooks('pre')
# Regular verlet step
self.acc = -self.gpos/self.masses.reshape(-1,1)
self.vel += 0.5*self.acc*self.timestep
self.pos += self.timestep*self.vel
self.ff.update_pos(self.pos)
self.gpos[:] = 0.0
self.vtens[:] = 0.0
self.epot = self.ff.compute(self.gpos, self.vtens)
self.acc = -self.gpos/self.masses.reshape(-1,1)
self.vel += 0.5*self.acc*self.timestep
self.ekin = self._compute_ekin()
# Allow specialized verlet hooks to modify the state after the step
self.call_verlet_hooks('post')
# Calculate the total position change
self.posnieuw = self.pos.copy()
self.delta[:] = self.posnieuw-self.posoud
self.posoud[:] = self.posnieuw
# Common post-processing of a single step
self.time += self.timestep
self.compute_properties()
Iterative.propagate(self) # Includes call to conventional hooks
def propagate(self):
# Allow specialized hooks to modify the state before the regular verlet
# step.
self.call_verlet_hooks('pre')
# Regular verlet step
self.delta[:] = self.timestep*self.vel + (0.5*self.timestep**2)*self.acc
self.pos += self.delta
self.ff.update_pos(self.pos)
self.gpos[:] = 0.0
self.vtens[:] = 0.0
self.epot = self.ff.compute(self.gpos, self.vtens)
acc = -self.gpos/self.masses.reshape(-1,1)
self.vel += 0.5*(acc+self.acc)*self.timestep
self.acc = acc
# Allow specialized verlet hooks to modify the state after the step
self.call_verlet_hooks('post')
# Common post-processing of a single step
self.time += self.timestep
self.compute_properties()
Iterative.propagate(self) # Includes call to conventional hooks
def propagate(self):
self.dof.check_convergence()
Iterative.propagate(self)
return self.dof.converged
def propagate(self):
self.dof.check_convergence()
Iterative.propagate(self)
return self.dof.converged