def initialize(self):
# Standard initialization of Verlet algorithm
self.gpos[:] = 0.0
self.ff.update_pos(self.pos)
self.epot = self.ff.compute(self.gpos)
self.acc = -self.gpos/self.masses.reshape(-1,1)
# Allow for specialized initializations by the Verlet hooks.
self.call_verlet_hooks('init')
# Configure the number of degrees of freedom if needed
if self.ndof is None:
self.ndof = self.pos.size
# Common post-processing of the initialization
self.compute_properties()
Iterative.initialize(self) # Includes calls to conventional hooks
def initialize(self):
# Standard initialization of Verlet algorithm
self.gpos[:] = 0.0
self.ff.update_pos(self.pos)
self.epot = self.ff.compute(self.gpos)
self.acc = -self.gpos / self.masses.reshape(-1, 1)
self.posoud = self.pos.copy()
# Allow for specialized initializations by the Verlet hooks.
self.call_verlet_hooks('init')
# Configure the number of degrees of freedom if needed
if self.ndof is None:
self.ndof = self.pos.size
# Common post-processing of the initialization
self.compute_properties(self.restart_h5)
Iterative.initialize(self) # Includes calls to conventional hooks
def initialize(self):
# The first call to check_convergence will never flag convergence, but
# it is need to keep track of some convergence criteria.
self.dof.check_convergence()
Iterative.initialize(self)
def initialize(self):
# The first call to check_convergence will never flag convergence, but
# it is need to keep track of some convergence criteria.
self.dof.check_convergence()
Iterative.initialize(self)
