def __init__(self,
data,
n_levels=1,
min_q=0.0,
max_q=0.3,
porod_power=4.0,
io_guess=None,
rg_guess=None):
self.q = data.q
self.i = data.i
self.s = data.s
self.q_ori = self.q.deep_copy()
sel = self.q < max_q + 0.5
self.q_ori = self.q_ori.select(sel)
sel = self.q < max_q
self.q = self.q.select(sel)
self.i = self.i.select(sel)
self.s = self.s.select(sel)
sel = self.q > min_q
self.q = self.q.select(sel)
self.i = self.i.select(sel)
self.s = self.s.select(sel)
self.n_levels = n_levels
self.max_q = max_q
self.i_scale = io_guess / 10.0
self.i = self.i / self.i_scale
self.s = self.s / self.i_scale
self.eps = 1e-8
if flex.min(self.q) > self.eps:
self.eps = 1e-8
self.cnst = 1.0 / math.sqrt(6.0)
self.porod_power = porod_power
self.rg_guess = rg_guess
self.io_guess = io_guess
self.x = None
self.n = 1 + 5 * self.n_levels
self.domain = []
self.domain = [(0, 50), (5.0, 15.0), (rg_guess * 0.5, rg_guess * 1.5)]
for ii in xrange(3, self.n):
self.domain.append((0, 10))
self.optimizer = de.differential_evolution_optimizer(
self,
monitor_cycle=300,
max_iter=1000000,
population_size=3 * self.n,
n_cross=3,
show_progress_nth_cycle=10,
show_progress=False,
f=0.95,
eps=1e-8)
self.unifit_curve = self.curve(self.x, self.q_ori)
def __init__(self, fixed, moving):
self.fixed = fixed
self.moving = moving
self.nsde = nsd_engine(self.fixed)
self.d_fixed = math.sqrt(self.nsde.d_fixed)
self.d_moving = math.sqrt(self.nsde.get_mean_distance(self.moving))
self.m_com = self.moving.mean()
self.f_com = self.fixed.mean()
self.n_mov = self.moving - self.m_com
self.d = (self.d_fixed + self.d_moving) / 12
self.n = 6
pi = math.pi
self.domain = [(-pi, pi), (-pi, pi), (-pi, pi), (-self.d, self.d),
(-self.d, self.d), (-self.d, self.d)]
self.x = None
self.optimizer = de.differential_evolution_optimizer(
self,
population_size=12,
f=0.85,
cr=0.95,
n_cross=2,
eps=1e-2,
show_progress=False,
show_progress_nth_cycle=20)
def __init__(self, data, min_q, delta=0.15):
self.data = data
self.min_q = min_q
self.max_q = self.min_q + delta
self.q = data.q
self.i = data.i
self.s = data.s
sel = (self.q > self.min_q) & (self.q < self.max_q)
self.q = self.q.select(sel)
self.i = self.i.select(sel)
self.s = self.s.select(sel)
self.n = 2
self.x = flex.double()
self.nn = self.q.size()
self.domain = [(0, 1.0e12), (0, 5e3)]
self.optimizer = de.differential_evolution_optimizer(
self,
monitor_cycle=300,
max_iter=1000000,
population_size=50,
n_cross=3,
show_progress_nth_cycle=1000,
show_progress=True,
f=0.75,
eps=1e-8)
def de(self):
self.domain = [(-0.5, 0.5)] * self.n
self.optimizer = de.differential_evolution_optimizer(
self,
population_size=self.n * 2,
n_cross=1,
f=0.85,
eps=1e-5,
monitor_cycle=50,
show_progress=False)
print '#', list(self.x)
def __init__(self, name, npop=20):
self.name = name
self.fcount = 0
self.n = 2
self.x = None # flex.double(self.n, 2)
self.domain = [(start[0] - 1, start[0] + 1), (start[1] - 1, start[1] + 1)]
self.optimizer = differential_evolution.differential_evolution_optimizer(
self, population_size=npop, cr=0.9, n_cross=2, eps=1e-12, show_progress=False
)
print "DIFFERENTIAL EVOLUTION ITERATIONS", self.optimizer.count, self.fcount, "SOLUTION", list(
self.x
), self.target(self.x)
def de(self):
self.n = self.n_fst_pass
self.pofr = pr_tools.pofr(self.d_max, self.n, self.prior)
self.domain = [(-0.1, 0.1)] * self.n
self.optimizer = de.differential_evolution_optimizer(
self,
population_size=self.n,
n_cross=1,
f=0.85,
eps=1e-5,
monitor_cycle=50,
show_progress=False)
def __init__(self, tot):
self.to = tot
self.n = 2
self.x = []
self.domain = [(0, 5), (0, 5)]
self.eps = 1e-16
self.optim = de.differential_evolution_optimizer(
self,
population_size=100,
f=0.3,
cr=0.9,
n_cross=1,
show_progress=True,
show_progress_nth_cycle=1,
eps=1e-12)
def __init__(self,
tot):
self.to=tot
self.n=2
self.x=[]
self.domain= [ (0,5), (0,5) ]
self.eps=1e-16
self.optim = de.differential_evolution_optimizer(
self,
population_size=100,
f=0.3,
cr=0.9,
n_cross=1,
show_progress=True,
show_progress_nth_cycle=1,eps=1e-12)
def __init__(self, name, npop=20):
self.name = name
self.fcount = 0
self.n = 2
self.x = None #flex.double(self.n, 2)
self.domain = [(start[0] - 1, start[0] + 1),
(start[1] - 1, start[1] + 1)]
self.optimizer = differential_evolution.differential_evolution_optimizer(
self,
population_size=npop,
cr=0.9,
n_cross=2,
eps=1e-12,
show_progress=False)
print("DIFFERENTIAL EVOLUTION ITERATIONS", self.optimizer.count,
self.fcount, "SOLUTION", list(self.x), self.target(self.x))
def __init__(self, means, variances, reference_id=0,init_mean=1.0,spread=0.1, factor=50,f=0.7,eps=1e-12,out=None,show_progress=False,insert_solution_vector=None,add=True):
self.out = None
if self.out is None:
self.out = sys.stdout
self.add=add
self.means = means
self.vars = variances
self.ref = reference_id
self.n_sets = len( self.means)
self.map = self.setup_coeff_map()
self.n = (len(self.means)-1)*2
self.x = None
self.domain = [ ( -spread+init_mean,spread+init_mean ) ]*self.n
self.optimizer = de.differential_evolution_optimizer(self,population_size=self.n*factor,show_progress=show_progress,eps=eps, f=f,n_cross=2,cr=0.8,insert_solution_vector=insert_solution_vector)
def __init__(self,q,i,s,up_rg, up_io):
self.q = q
self.i = i
self.s = s
self.x = None
self.n = 2
self.domain = []
self.domain.append( (0,up_rg) )
self.domain.append( (0,up_io ) )
self.optimizer = de.differential_evolution_optimizer(self,
monitor_cycle=100,
max_iter=1000000,
population_size=20,
n_cross=3,
show_progress_nth_cycle=500,
show_progress=False,
f=0.95,eps=1e-18)
def __init__(self, fixed, moving):
self.fixed = fixed
self.moving = moving
self.nsde = nsd_engine(self.fixed)
self.d_fixed = smath.sqrt(self.nsde.d_fixed)
self.d_moving = smath.sqrt(self.nsde.get_mean_distance( self.moving ) )
self.m_com = self.moving.mean()
self.f_com = self.fixed.mean()
self.n_mov = self.moving-self.m_com
self.d = (self.d_fixed+self.d_moving)/12
self.n = 6
pi = smath.pi
self.domain = [ (-pi,pi),(-pi,pi), (-pi,pi), (-self.d,self.d),(-self.d,self.d), (-self.d,self.d) ]
self.x = None
self.optimizer = de.differential_evolution_optimizer(self, population_size=12,f=0.85,cr=0.95, n_cross=2,eps=1e-2,
show_progress=False,show_progress_nth_cycle=20)
def __init__(self,
means,
variances,
reference_id=0,
init_mean=1.0,
spread=0.1,
factor=50,
f=0.7,
eps=1e-12,
out=None,
show_progress=False,
insert_solution_vector=None,
add=True):
self.out = None
if self.out is None:
self.out = sys.stdout
self.add = add
self.means = means
self.vars = variances
self.ref = reference_id
self.n_sets = len(self.means)
self.map = self.setup_coeff_map()
self.n = (len(self.means) - 1) * 2
self.x = None
self.domain = [(-spread + init_mean, spread + init_mean)] * self.n
self.optimizer = de.differential_evolution_optimizer(
self,
population_size=self.n * factor,
show_progress=show_progress,
eps=eps,
f=f,
n_cross=2,
cr=0.8,
insert_solution_vector=insert_solution_vector)
def __init__(self,
n_params,
n_fst_pass,
d_max,
data,
n_int=35,
simplex_trial=5):
self.n = n_fst_pass
self.n_coeff = n_params
self.delta = self.n_coeff - self.n
self.data = data
self.d_max = max(self.data.q)
self.n_int = n_int
self.x = None
self.ent = entropic_restraints.entropy_restraint()
# make a pofr please
self.pofr = pr_tools.pofr(self.d_max,
self.n,
n_int=self.n_int,
m_int=self.n_int)
self.q_weight = flex.bool(self.data.q < 0.1).as_double()
self.weight = 1.0
# first we do a global optimisation using a diferentail evolution search
self.domain = []
for ii in range(self.n):
self.domain.append((-0.1, 0.1))
self.optimizer = de.differential_evolution_optimizer(
self,
population_size=self.n,
n_cross=1,
f=0.85,
eps=1e-5,
monitor_cycle=50,
show_progress=False)
self.q_weight = self.q_weight * 0.0 + 1.0
self.x = self.x.concatenate(flex.double([0] * self.delta))
self.n = self.n + self.delta
self.pofr = pr_tools.pofr(self.d_max,
self.n,
n_int=self.n_int,
m_int=self.n_int)
self.simplex_trial = simplex_trial
self.simplex_scores = []
self.simplex_solutions = []
for ii in xrange(self.simplex_trial):
#make a random simplex please
self.weight = 1.0
self.starting_simplex = []
for ii in range(self.n + 1):
self.starting_simplex.append(
0.10 * (flex.random_double(self.n) * 2 - 1.0) + self.x)
self.optimizer = simplex.simplex_opt(dimension=self.n,
matrix=self.starting_simplex,
evaluator=self,
tolerance=1e-3)
self.solution = self.optimizer.get_solution()
self.score = self.target(self.solution)
self.simplex_scores.append(self.score)
self.simplex_solutions.append(self.solution)
best_simplex_score = self.simplex_scores[0]
this_simplex = 0
for ii in xrange(self.simplex_trial):
if self.simplex_scores[ii] < best_simplex_score:
best_simplex_score = self.simplex_scores[ii]
this_simplex = ii
self.solution = self.simplex_solutions[this_simplex]
#self.optimizer = simulated_annealing.sa_optimizer( self, self.solution, flex.double( self.n*[0.0051] ), start_t=2.1, end_t=0.001, burn_in=100, burn_out=50000, steps=5000 , show_progress=True)
#self.solution, self.score = self.optimizer.get_solution()
self.pofr.update(self.solution)
self.calc_data = self.pofr.f(self.data.q)
