def step_multi(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, typ_old = self.mol.conf[ind, :]
# compute the energy of the old and new configuration,
# respectively
state_old, energy_old = inter_energy_multi(
ind, x_old, y_old, theta_old, typ_old, self.mol,
self.e_tables)
state_new, energy_new = inter_energy_multi(
-1, x, y, theta, typ_old, self.mol, self.e_tables)
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)
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 step_multi(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,typ_old = self.mol.conf[ind,:]
# compute the energy of the old and new configuration,
# respectively
state_old, energy_old = inter_energy_multi(ind,x_old,y_old,theta_old,typ_old,self.mol,self.e_tables)
state_new, energy_new = inter_energy_multi(-1,x,y,theta,typ_old,self.mol,self.e_tables)
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)
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_multi(self,setting = None):
if setting:
self.element_settings = setting
self.element_type_num = len(setting)
while self.mol.num_init < self.mol.num:
for typ,num in enumerate(self.element_settings):
print "type # %d has %d element" % (typ, num)
i = 0
while i < num:
ind,x,y,theta = self.get_new_conf()
state, energy = inter_energy_multi(self.mol.num_init,x,y,theta,typ+1,self.mol,self.e_tables)
if state:
self.mol.update(self.mol.num_init,x,y,0,typ+1)
self.mol.num_init = self.mol.num_init + 1
i = i + 1
#print x,y,theta,self.mol.conf
#print state, energy
#self.show()
else:
continue
def init_multi(self, setting=None):
if setting:
self.element_settings = setting
self.element_type_num = len(setting)
while self.mol.num_init < self.mol.num:
for typ, num in enumerate(self.element_settings):
print "type # %d has %d element" % (typ, num)
i = 0
while i < num:
ind, x, y, theta = self.get_new_conf()
state, energy = inter_energy_multi(self.mol.num_init, x, y,
theta, typ + 1,
self.mol, self.e_tables)
if state:
self.mol.update(self.mol.num_init, x, y, 0, typ + 1)
self.mol.num_init = self.mol.num_init + 1
i = i + 1
#print x,y,theta,self.mol.conf
#print state, energy
#self.show()
else:
continue