def step_single(self, step_num, SHOW_MODE=0):
step_to_go = step_num
hundredth = step_num / 100
if step_num <= 0:
print "step number should be positve integer"
else:
while step_to_go > 0:
# pick a molecule and its new random position and angle
ind, x, y, theta = self.get_new_conf()
# get its old position and angle
x_old, y_old, theta_old = self.mol.conf[ind, :3]
# compute the energy of the old and new configuration,
# respectively
state_old, energy_old = inter_energy(ind, x_old, y_old,
theta_old, self.mol,
self.energy_table)
state_new, energy_new = inter_energy(-1, x, y, theta, self.mol,
self.energy_table)
if state_new:
p = min(math.exp(-(energy_new - energy_old)), 1)
if p > rd.random():
# TODO: finish the metropolis part
self.mol.update(ind, x, y, theta, 1)
step_to_go = step_to_go - 1
if step_to_go % hundredth == 0:
if step_to_go != step_num:
print "%d / %d done" % (100 - step_to_go / hundredth,
100)
def init_single(self):
self.element_settings = [self.element_num]
while self.mol.num_init < self.mol.num:
ind,x,y,theta = self.get_new_conf()
state, energy = inter_energy(self.mol.num_init,x,y,theta,self.mol,self.energy_table)
if state:
self.mol.update(self.mol.num_init,x,y,0)
self.mol.num_init = self.mol.num_init + 1
#print x,y,theta,self.mol.conf
#print state, energy
#self.show()
else:
continue
def init_single(self):
self.element_settings = [self.element_num]
while self.mol.num_init < self.mol.num:
ind, x, y, theta = self.get_new_conf()
state, energy = inter_energy(self.mol.num_init, x, y, theta,
self.mol, self.energy_table)
if state:
self.mol.update(self.mol.num_init, x, y, 0)
self.mol.num_init = self.mol.num_init + 1
#print x,y,theta,self.mol.conf
#print state, energy
#self.show()
else:
continue
def step_single(self, step_num, SHOW_MODE=0):
step_to_go = step_num
hundredth = step_num/100
if step_num <= 0:
print "step number should be positve integer"
else:
while step_to_go > 0:
# pick a molecule and its new random position and angle
ind,x,y,theta = self.get_new_conf()
# get its old position and angle
x_old,y_old,theta_old = self.mol.conf[ind,:3]
# compute the energy of the old and new configuration,
# respectively
state_old, energy_old = inter_energy(ind,x_old,y_old,theta_old,self.mol,self.energy_table)
state_new, energy_new = inter_energy(-1,x,y,theta,self.mol,self.energy_table)
if state_new:
p = min(math.exp(-(energy_new-energy_old)),1)
if p > rd.random():
# TODO: finish the metropolis part
self.mol.update(ind,x,y,theta,1)
step_to_go = step_to_go - 1
if step_to_go%hundredth == 0:
if step_to_go != step_num:
print "%d / %d done" % (100-step_to_go/hundredth,100)
